Molecule,Canonical SMILES,Formula,MW,#Heavy atoms,#Aromatic heavy atoms,Fraction Csp3,#Rotatable bonds,#H-bond acceptors,#H-bond donors,MR,TPSA,iLOGP,XLOGP3,WLOGP,MLOGP,Silicos-IT Log P,Consensus Log P,ESOL Log S,ESOL Solubility (mg/ml),ESOL Solubility (mol/l),ESOL Class,Ali Log S,Ali Solubility (mg/ml),Ali Solubility (mol/l),Ali Class,Silicos-IT LogSw,Silicos-IT Solubility (mg/ml),Silicos-IT Solubility (mol/l),Silicos-IT class,GI absorption,BBB permeant,Pgp substrate,CYP1A2 inhibitor,CYP2C19 inhibitor,CYP2C9 inhibitor,CYP2D6 inhibitor,CYP3A4 inhibitor,log Kp (cm/s),Lipinski #violations,Ghose #violations,Veber #violations,Egan #violations,Muegge #violations,Bioavailability Score,PAINS #alerts,Brenk #alerts,Leadlikeness #violations,Synthetic Accessibility
cpd26,COc1cc(ccc1OC)C(=O)/C=C/c1ccc2c(c1)OC(C(O2)C(=O)O)c1ccccc1,C26H22O7,446.45,33,18,0.15,7,7,1,121.17,91.29,3.38,4.51,4.13,2.01,4.41,3.69,-5.39,1.81e-03,4.07e-06,Moderately soluble,-6.15,3.17e-04,7.11e-07,Poorly soluble,-6.55,1.26e-04,2.82e-07,Poorly soluble,High,No,No,No,Yes,Yes,No,Yes,-5.82,0,0,0,0,0,0.56,0,1,2,4.51
cpd27,COc1ccc(cc1OC)C(=O)/C=C/c1ccc(cc1)OC(=O)/C=C/c1ccccc1,C26H22O5,414.45,31,18,0.08,9,5,0,120.34,61.83,4.15,5.47,5.00,3.67,5.78,4.81,-5.69,8.44e-04,2.04e-06,Moderately soluble,-6.53,1.23e-04,2.98e-07,Poorly soluble,-7.41,1.60e-05,3.86e-08,Poorly soluble,High,Yes,Yes,No,Yes,Yes,No,Yes,-4.94,0,0,0,0,1,0.55,0,2,3,3.43
cpd28,COc1ccc(cc1OC)C(=O)/C=C/c1ccc(cc1O)OC(=O)/C=C/c1ccccc1,C26H22O6,430.45,32,18,0.08,9,6,1,122.37,82.06,3.95,5.11,4.71,3.13,5.31,4.44,-5.55,1.21e-03,2.82e-06,Moderately soluble,-6.58,1.14e-04,2.65e-07,Poorly soluble,-6.82,6.46e-05,1.50e-07,Poorly soluble,High,No,No,No,Yes,Yes,No,Yes,-5.30,0,0,0,0,1,0.55,0,2,3,3.63
cpd31,COc1ccc(cc1OC)C(=O)/C=C/c1ccc(cc1)OCc1nnn(c1)c1ccccc1,C26H23N3O4,441.48,33,23,0.12,9,6,0,125.13,75.47,4.16,4.56,4.50,2.71,4.52,4.09,-5.37,1.88e-03,4.25e-06,Moderately soluble,-5.87,5.98e-04,1.36e-06,Moderately soluble,-7.91,5.42e-06,1.23e-08,Poorly soluble,High,No,No,No,Yes,Yes,No,Yes,-5.76,0,0,0,0,0,0.55,0,1,3,3.57
cpd41,COc1cc(/C=C/C(=O)c2ccc(cc2)NS(=O)(=O)c2ccc(cc2)C)ccc1O,C23H21NO5S,423.48,30,18,0.09,7,5,2,116.84,101.08,3.13,4.19,5.19,2.51,3.72,3.75,-5.09,3.46e-03,8.18e-06,Moderately soluble,-6.02,4.03e-04,9.51e-07,Poorly soluble,-7.29,2.18e-05,5.15e-08,Poorly soluble,High,No,No,Yes,Yes,Yes,No,Yes,-5.91,0,0,0,0,0,0.55,0,1,2,3.28
cpd50,Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)N1CCCCC1,C27H28N2O3S,460.59,33,18,0.22,7,3,1,137.78,74.86,3.64,5.55,6.08,3.48,4.70,4.69,-6.13,3.38e-04,7.35e-07,Poorly soluble,-6.88,6.04e-05,1.31e-07,Poorly soluble,-8.42,1.74e-06,3.78e-09,Poorly soluble,High,No,No,No,Yes,Yes,No,Yes,-5.17,0,2,0,1,1,0.55,1,1,2,3.50
DN071_f,COc1ccc2c(c1OC(=O)/C=C/c1ccc3c(c1)OCO3)c[n+]1c(c2)c2cc3OCOc3cc2CC1,C29H22NO7,496.49,37,22,0.17,5,7,0,135.56,76.33,1.15,5.30,4.33,3.06,5.13,3.79,-6.37,2.13e-04,4.29e-07,Poorly soluble,-6.65,1.10e-04,2.22e-07,Poorly soluble,-7.70,9.86e-06,1.99e-08,Poorly soluble,High,No,Yes,No,Yes,Yes,No,Yes,-5.57,0,2,0,0,1,0.55,0,3,2,3.86
IP004,Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccc2c(c1)OCO2,C23H19NO5S,421.47,30,18,0.09,6,5,1,114.39,90.08,3.31,4.39,5.20,2.52,3.99,3.88,-5.27,2.28e-03,5.41e-06,Moderately soluble,-6.00,4.23e-04,1.00e-06,Moderately soluble,-7.49,1.36e-05,3.24e-08,Poorly soluble,High,No,No,Yes,Yes,Yes,No,Yes,-5.75,0,0,0,0,0,0.55,0,1,2,3.39
TP034,O=c1ccc2c(o1)cc(cc2)OCCCNS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F,C18H12F5NO5S,449.35,30,16,0.17,7,11,1,93.80,93.99,2.61,3.49,6.42,3.56,4.83,4.18,-4.76,7.86e-03,1.75e-05,Moderately soluble,-5.15,3.21e-03,7.14e-06,Moderately soluble,-8.33,2.09e-06,4.66e-09,Poorly soluble,Low,No,No,Yes,No,Yes,No,Yes,-6.56,0,1,0,1,1,0.55,0,3,1,3.27
NSC122819,COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)c1ccco1,C32H32O14,640.59,46,17,0.47,6,14,3,151.05,173.97,3.31,0.62,1.64,-0.24,1.32,1.33,-4.08,5.33e-02,8.32e-05,Moderately soluble,-3.85,9.09e-02,1.42e-04,Soluble,-4.46,2.24e-02,3.50e-05,Moderately soluble,Low,No,Yes,No,No,No,Yes,No,-9.77,2,3,1,1,4,0.17,0,0,1,6.51