PubChem ID	SMILES	CYP1A2	CYP2C9	CYP2C19	CYP2D6	CYP3A4	dataset
51	OC(=O)CCC(=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
119	NCCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
138	NCCCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
248	C[N+](C)(C)CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
286	NOCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
289	Oc1ccccc1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
305	C[N+](C)(C)CCO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
500	NC(=NCCCC(=O)O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
535	NC1(CC1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
681	NCCc1ccc(O)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
774	NCCc1cnc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
785	Oc1ccc(O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
912	CNCCc1cnc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1102	NCCCCNCCCN	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1103	NCCCNCCCCNCCCN	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
1316	C[N+]1(C)CCN(CC1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1329	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)C3CCCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1342	C1CN(CCN1)c2cccc3ccccc23	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
1346	COc1ccccc1N2CCNCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1366	NC1(CCCCC1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1663	NNCc1cccc(O)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
1669	COc1cc(CCN)ccc1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1676	CCCN1C(=O)NC(=O)c2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1701	NCCc1ccc(cc1)S(=O)(=O)F	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
1748	COc1ccc(CCN)cc1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1779	OC(=O)C1=CC(=O)c2c(Cl)cc(Cl)cc2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1820	OC(=O)c1cc2cc(F)ccc2[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1833	COc1ccc2[nH]cc(CCN)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1884	OC(=O)C1=CC(=O)c2ccc(Cl)cc2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1893	[O-][N+](=O)c1cccc2cn[nH]c12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1917	CN1C(=O)N(C)c2nc([nH]c2C1=O)C3CCCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1967	CC1=C(C)C(=O)C(=C(C)C1=O)CCCCC#CCCCC#CCO	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
2022	NC1=NC(=O)c2ncn(COCCO)c2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2082	CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2130	NC12CC3CC(CC(C3)C1)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2132	Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
2160	CN(C)CCC=C1c2ccccc2CCc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
2196	COc1ccc(cc1)C(=O)N2CCCC2=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
2216	Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2227	NC(=NCCCCN=C(N)N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2244	CC(=O)Oc1ccccc1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2331	NC(=O)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2355	COc1c2C=CC(=O)Oc2cc3occc13	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
2415	COc1ccc2c(c1)c(CC(=O)N3CCOCC3)c(C)n2C(=O)c4ccc(Cl)cc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
2438	CN1CCC(CC1)c2c[nH]c3ccc(O)cc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2519	CN1C(=O)N(C)c2ncn(C)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2790	NC(=NCc1ccc(Cl)cc1)SCCCc2cnc[nH]2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
2794	CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
2796	CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
2803	Clc1cccc(Cl)c1NC2=NCCN2	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
2818	CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2820	Clc1ccc2N=C3C=CC=CC3=C(Nc2c1)N4CCNCC4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
2995	CNCCCN1c2ccccc2CCc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3019	CC1=NS(=O)(=O)c2cc(Cl)ccc2N1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3100	CN(C)CCOC(c1ccccc1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3220	Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3334	COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3373	CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3396	Fc1ccc(cc1)C(CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3406	Cc1cn[nH]c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3454	NC1=NC(=O)c2ncn(COC(CO)CO)c2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3604	C[N+](C)(C)CCCCCC[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3614	Cn1cnc(CCN)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3647	NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3692	NC(=N)SCCc1cnc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3758	CC(C)CN1C(=O)N(C)C(=O)c2[nH]cnc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3845	OC(=O)C1=CC(=O)c2ccccc2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3925	CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3932	O=C1N(c2ccccc2)c3ccccc3C1(Cc4ccncc4)Cc5ccncc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4021	CC1=NN(C(=O)C1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4030	COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4098	CN(C)CCN(Cc1cccs1)c2ccccn2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4122	COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3cccs3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4136	CNC(=O)OCC[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4168	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4342	CCN(CC)CCNC(=O)c1ccc(NC(=O)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4515	OC(=O)C1=CCCN(CCON=C(c2ccccc2)c3ccccc3)C1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4630	O=C1CCCN1CC#CCN2CCCC2	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4656	Clc1cc(I)cc(Cl)c1NC2=NCCN2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4671	CCCCCCCCCCCCCCCC(=O)NCCO	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4740	CN1C(=O)N(CCCCC(=O)C)C(=O)c2c1ncn2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4814	COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4934	CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4938	CCCn1cnc2N(C)C(=O)N(CCCCC(=O)C)C(=O)c12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4970	CN1CCc2cc3OCOc3cc2C(=O)Cc4ccc5OCOc5c4C1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
5012	[O-][N+](=O)c1ccc2nc(ccc2c1)N3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5014	Cc1cccc(C)c1NC(=O)C[N+](C)(C)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
5139	CCSC(=N)N	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
5230	CP(=O)(O)CCCN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5275	COc1ccc(cc1)c2ccc(N)[n+](CCCC(=O)O)n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5411	CCCCNc1ccc(cc1)C(=O)OCCN(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5494	CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
5567	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3cccc(c3)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
5610	NCCc1ccc(O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5803	OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6041	CNC[C@H](O)c1cccc(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6058	NCCS	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6199	O=C1Oc2cc3occc3cc2C=C1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6274	N[C@@H](Cc1cnc[nH]1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6322	N[C@@H](CCCN=C(N)N)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
7028	CN[C@@H](C)[C@@H](O)c1ccccc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
7741	NCCc1ccn[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
8730	N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
10729	NC1=NC(=O)C2=C(N1)NC(=O)C=N2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
12650	C[C@@](N)(Cc1ccc(O)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
13548	CC(C)CN=C(N)N=C(N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
16362	Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
19900	C(CN1CC2CCC(CC2)C1)C(c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
20684	OCCNc1ncnc2nc[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
22880	CN[C@H](CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
23327	N[C@H](CCC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
23497	COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
24352	CCC(=O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
25295	CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
30323	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
39836	COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
50287	CN=C(NCCSCc1csc(N=C(N)N)n1)NC#N	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
54562	CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@@H]12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
54841	CNCC[C@@H](Oc1ccccc1C)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
60860	NC(=NCc1cccc(I)c1)N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
64188	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H](O)[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
64981	COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)cc1OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
65253	C[C@H](O)C(=O)C1=NC2=C(NC1)NC(=NC2=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
67485	C1c2ccccc2c3nc4ccccc4cc13	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
68457	OC1=CC2=C(Cc3ccc(O)c(O)c3)NC=CC2=CC1=O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
69096	OC(=O)CCSc1ncnc2nc[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
70547	CC(=O)NCCc1c[nH]c2ccccc12	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
72616	COc1cc2CCN(C)Cc3c(CC(=O)c2cc1OC)ccc4OCOc34	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
73250	CN1C(=O)N(C)c2nc(CCCCc3nc4ccccc4[nH]3)[nH]c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
74278	C(Cc1cnc[nH]1)Nc2ncnc3nc[nH]c23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
81825	COC(=O)[C@](C)(N)Cc1ccc(O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
91769	C(CNc1nc2ccccc2s1)COc3cccc(CN4CCCCC4)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
92305	COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
92766	COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
95806	OC(=O)CCNc1ncnc2nc[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
95883	C[C@H](C[C@H](N)C(=O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
100633	COC1=C(Oc2c(ccc3occc23)C1=O)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
104895	CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
107984	CC(=NCCC[C@H](N)C(=O)O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
108107	NC(=NCc1ccccc1)NC(=O)c2nc(Cl)c(N)nc2N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
114771	NC(=NCc1ccc(Cl)c(Cl)c1)NC(=O)c2nc(Cl)c(N)nc2N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
115163	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=CN3CCCCCC3)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
119558	N[C@H](CCC(=O)NCS(=O)(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
120760	C[C@H]1C[C@H](C)C(=O)[C@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
121475	C[C@]1([C@H]2CC[C@H](O2)[C@]1(C)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
122070	Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c3ccc(F)cc13	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
122187	CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
123831	CN(C)C(=NCCC[C@H](N)C(=O)O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
123895	N[C@@H](CCCN=C(N)NO)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
124172	Clc1cccc2c(cccc12)S(=O)(=O)NCCCCCCc3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
124432	OC(=O)[C@H]1C[C@@H](N1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
126388	CN(CCN1CCCC1)CCc2ccc(Cl)c(Cl)c2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
127861	OC(=O)COc1cccc(c1)c2ocnc2c3oc(c4ccccc4)c(n3)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
131747	NC1CCN(CC1)c2cccc(Cl)n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
132846	FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c3ccccc3)cc(c1)C(F)(F)F	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
132862	CN=C(N)NCCC[C@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
134778	NC(=O)CCCCn1ccc(NC(=NCC(F)(F)F)N)n1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
145815	N[C@H](CCC(=O)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
149784	CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
149793	CCCCCC[C@@H]([C@H](C)O)n1cnc2c(N)ncnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
151582	C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@@H]2C[C@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
155806	COCc1nc2N(CC(C)C)C(=O)N(C)C(=O)c2[nH]1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
156314	CCCN(CCC)CCc1c[nH]c2ccc(cc12)C(=O)N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
156615	C[C@@H](N)Cc1cnc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
157133	COCCOC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
157702	CCOC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
158397	CC1=C(C[C@H](N)C(=O)O)C(=O)NO1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
158614	OC(=O)[C@@H]1CCCN[C@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
164441	COC(=O)[C@H](N)CCCN=C(N)N[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
165627	N[C@H](CCCC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
166776	OC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
179394	N[C@@H](CCP(=O)(O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
181809	CC(=O)C[C@@H](C1=C(O)Oc2ccccc2C1=O)c3ccc(cc3)[N+](=O)[O-]	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
184196	CC[C@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
190901	CN([C@H](CN1CCCC1)c2ccccc2)C(=O)Cc3ccccc3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
201649	CN1C(=S)N(C)c2nc(CCCCc3nc4N(C)C(=S)N(C)C(=O)c4[nH]3)[nH]c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
202478	CCCN1CCC[C@@H](C1)c2cccc(O)c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
204966	C[N+](C)(C)CCOC(=O)CBr	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
222304	NC(=O)Nc1n[nH]c(n1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
225054	CN1C(=O)N(C)c2nc(CCCCC(=O)O)[nH]c2C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
225069	CN1C(=O)N(C)c2nc(CCNC(=O)c3ccccc3)[nH]c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
225218	CN1C(=O)N(C)c2nc(CCC(=O)O)[nH]c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
227424	C(Cc1ccccn1)N2CCCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
227445	Cc1ccc2OC(=C(O)C(=O)c2c1)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
229459	CC(=O)Nc1ccc2c(c1)C(=Nc3ccc(cc3)C(=O)O)c4ccccc24	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
229726	CCn1c(CCCc2nc3N(C)C(=O)N(C)C(=O)c3[nH]2)nc4N(C)C(=O)N(C)C(=O)c14	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
231503	NC(=NCC(=O)O)Cc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
231992	Cc1ccc(CCCC(=O)O)cc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
234105	COc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
235577	OC(=O)c1ccc(Cc2ccccc2C(=O)O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
237303	CC(C)CNC1=C(NC=O)C(=O)N=C(N)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
237919	OC(=O)C1=CC(=O)N=C(N1)SCc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
240836	OC(=O)C1CC2(CC(C2)C(=O)O)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
241183	Clc1ccc(CSC2=NC=CC(=O)N2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
241841	NC1=NC(=O)NC(=C1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
247621	CN1C(=O)N(C)c2nc(COCc3nc4N(C)C(=O)N(C)C(=O)c4[nH]3)[nH]c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
248618	Clc1ccc(C=Nc2ccc3c(Cc4ccccc34)c2)c(Cl)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
250319	C(N1CCC2(CC1)SSC3(CCN(Cc4ccccc4)CC3)SS2)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
259264	C1CC2CCC1CN(C2)C3c4ccccc4c5ccccc35	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
260833	NC1=NC(=O)C2=C(NCN(C2)c3ccc(cc3)S(=O)(=O)N)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
261816	COc1cc(ccc1O)C2SCCCCCCCCCCSC(SCCCCCCCCCCS2)c3ccc(O)c(OC)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
261929	O=C1NC=C(CS(=O)(=O)CC2=CNC(=O)NC2=O)C(=O)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
262397	CN1C(=O)N(C)c2nc(CCS)[nH]c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
262425	CN1C(=O)N(C)c2nc(CSCc3ccccc3)[nH]c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
262428	CN1C(=O)N(C)c2nc(CCCc3ccc(cc3)[N+](=O)[O-])[nH]c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
264064	Cc1cc(SCC(=O)c2ccccc2)nc3ccccc13	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
265479	C(=Nc1cnc2ccccc2c1)c3ccc4ccccc4n3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
266034	OC(=O)C1C(C(C1C(=O)O)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
267103	CN1C(=O)N(C)c2nc(CS(=O)(=O)Cc3nc4N(C)C(=O)N(C)C(=O)c4[nH]3)[nH]c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
269048	O=C1Oc2cc(ccc2c3ccccc13)N=Cc4ccc5OCOc5c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
271891	Nc1nc(N)c2nn(nc2n1)c3ccc(cc3)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
274453	OC(=O)CC(CC(=O)O)n1cccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
274945	[O-][N+](=O)c1ccc2c(Cc3cc(ccc23)N=Cc4ccc5OCOc5c4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
275182	COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
276779	CC(=NCC(=O)O)c1ccccc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
280863	O=C1N=C2C=CC=CC2=C1Nc3ccc(cc3)S(=O)(=O)Nc4nccs4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
280864	NS(=O)(=O)c1ccc(NC2=C3C=CC=CC3=NC2=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
291778	CC(C)c1ccc(cc1)C(C2=C(O)Oc3ccccc3C2=O)C4=C(O)Oc5ccccc5C4=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
314325	OC(=O)CSC1=NCCN1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
328505	OC(=O)C1=CNc2cc(OCc3ccccc3)ccc2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
330385	CSC1(SC2=NCCN2)SC3(NCCN3)S1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
333274	CC(C)N(Cc1ccccc1)S(=O)(=O)c2n[nH]c(n2)C(C)(C)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
334321	NC1=C(N)C(=O)N=C(N1)SCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
340684	c1cncc(c1)c2cc([nH]n2)c3cc(n[nH]3)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
342587	Nc1nc2c(nnn2c3cccc(Cl)c13)C(=O)NCc4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
398788	COc1cc2cc3N(C)CCc4cc(OC)c(OC)c(c2cc1OC)c34	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
409514	Nc1ncnc2nc([nH]c12)N3CCN(CCO)CC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
417855	O=C(CCN1CC2CCC(CC2)C1)c3cccs3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
418437	NCCCC1=C(NC(=NC1=O)N)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
424103	CC1=Cc2ccc(OC(=O)c3ccc(cc3)N=C(N)N)cc2OC1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
432523	CC(=O)C=NCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
439224	NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
439280	N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
439647	Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
440005	N[C@@H](CCCN=C(N)N[N+](=O)[O-])C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
443372	CC(C)NC[C@H](O)c1ccc(O)c(O)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
445125	OC(=O)CCCC[C@H]1CCSS1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
446541	COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
446873	N[C@H](CP(=O)(O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
448378	Nc1ncnc2c1ncn2[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
452009	OC[C@@H]1NC[C@@H](O)[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
520491	CC(=NNc1ncnc2nc[nH]c12)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
522083	OCCN(CCO)c1ncnc2nc[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
550758	CN1CCN(CC1)C(=O)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
574780	CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
637601	OC(=O)[C@H]1CCN1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
638340	CN1[C@@H]2CC(C[C@H]1[C@H]3O[C@@H]23)OC(=O)[C@@H](CO)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
641266	C1CC[C@@H](NC1)c2cccnc2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
643497	CCN1CCC[C@@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
659840	O[C@@H]1CCCC[C@H]1N2CCC(CC2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
667429	N[C@H](Cc1ccc(Cl)cc1)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
667544	Oc1cc(O)c2C(=O)C[C@@H](Oc2c1)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
673467	COc1c2C[C@@H](Oc2nc3ccccc13)[C@@](C)(O)CO	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
673469	COc1c2C[C@H](Oc2nc3ccccc13)[C@@](C)(O)CO	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
676034	COc1ccccc1C2=CC(=O)c3cc(O)ccc3O2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
676035	COc1cc(ccc1O)C2=CC(=O)c3ccccc3O2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
676299	COc1ccc2C(=O)C=C(Oc2c1O)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
676306	COc1ccc2OC(=CC(=O)c2c1)c3ccc(O)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
676309	Oc1ccc2C(=O)C=C(Oc2c1O)c3ccccc3O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
680063	CC(=O)[C@H]([C@H](N1CCOCC1)c2ccccc2)N3CCOCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
682802	CN=C1SN(C(=N1)c2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
685688	O=C(CSc1ncnc2nc[nH]c12)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
688029	COc1cc(ccc1O)[C@H](O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
688042	Brc1ccc(cc1)[C@H]2CN3CCSC3=N2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
688100	COc1cc(ccc1O)[C@@H](O)CN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
688477	C[C@@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
688844	COc1ccc(cc1OC)C2=C(O)C(=O)c3cc(C)ccc3O2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
700531	OC(=O)[C@H](Cc1cnc[nH]1)N2C(=O)c3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
703684	Nc1c2[C@H](O)CCCc2nc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
716126	C1C[C@@H](C2=NCCN2)c3ccccc3C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
716314	N[C@H](Cc1ccc(F)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
736172	COc1cc(ccc1O)[C@H](O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
736879	O[C@@H](Cc1ccncc1)C(Cl)(Cl)Cl	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
827422	COC(=O)[C@H](N)Cc1ccc(Cl)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
843808	Fc1ccc2[nH]c3nc(SCC(=O)OCc4ccccc4)nnc3c2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
845245	Cc1cccc(NC(=O)CSc2n[nH]c(n2)c3ccncc3)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
845632	Cc1ccc(Cl)cc1N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
846376	CN(CCC#N)CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
847473	OC(=O)CCn1nnc(n1)c2cccs2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
849465	Clc1ccc(cc1)C(N2CCN(Cc3ccncc3)CC2)c4nnnn4C5CCCC5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
850283	CCOc1ccc(cc1OCC)c2nnn(CC(=O)Nc3cc(OC)ccc3OC)n2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
850865	Cn1c(SCC(=O)NCc2ccc3OCOc3c2)nnc1c4cc5ccccc5cc4O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
852628	COc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
856115	CN1C(=O)NC(=O)c2c1nc(NCC(=O)c3ccc(C)cc3)n2Cc4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
858595	CC1CCCCN1c2nc(nc3ccccc23)c4ccncc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
858640	CSc1nc(Oc2ccc(O)nn2)nc(n1)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
859218	CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N3CCN(Cc4ccccc4)CC3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
859703	COc1cccc(c1)C(=O)Nc2ccc(cc2)c3oc(nn3)c4occc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
860227	CCOC(=O)c1[nH]c2cc3OCOc3cc2c1NC(=O)CN4CCC5(CC4)OCCO5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
860472	CCOC(=O)c1[nH]c2cc3OCOc3cc2c1NC(=O)CN4CCc5ccccc5C4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
860691	CCN(CC)CCN1C(C(=C(O)C1=O)C(=O)c2cccc(OC)c2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
860889	CCCOc1ccc(cc1OC)C2N(CCN3CCOCC3)C(=O)C(=C2C(=O)c4occc4)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
861108	CCOc1ccc(cc1)C(=O)C2=C(O)C(=O)N(CCOCCO)C2c3cccnc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
861256	CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c3nonc3C	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
861468	COc1cccc(c1)c2nnc3sc(nn23)c4ccc(C)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
861630	Cn1nnc(NC(=O)c2occc2)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
861742	CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c3nonc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
861762	Cc1n[nH]c(c2ccc(O)cc2O)c1c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
861899	Oc1ccc(c(O)c1)c2[nH]ncc2c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
861921	COc1ccc2c(c1)[nH]c3c(ncnc23)N4CCN(Cc5ccc6OCOc6c5)CC4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
862116	CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c3ccc4OCOc4c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
862310	Cc1nc(SCC(=O)Nc2ccc3OCCOc3c2)c4oc5ccccc5c4n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
863416	COc1ccc(cc1OC)C2=C(C)Oc3c(CN4CCN(CCO)CC4)c(O)ccc3C2=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
863623	COc1ccccc1C2=C(C)Oc3c(CN4CCN(CCO)CC4)c(O)ccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
864189	CCOc1ccc(cc1)C2=[N+]([O-])C(C)(C)N(O)C2(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
906176	OC[C@@H](O)CSc1ncnc2nc[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
927899	O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@H]2C=C)c3ccnc4ccccc34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
929209	C1CN[C@@H]2[C@H](C1)[C@H]3CC[C@@H]2[C@@H]4N3CCc5c4[nH]c6ccccc56	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
941699	CCOC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(Cl)c2Cl)C(=O)OC)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
1103147	COc1cc2CC(C)(C)n3c(cc4nc5ccccc5nc34)c2cc1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
1152279	COc1cc2CCN3Cc4c(C[C@@H]3c2cc1O)ccc(OC)c4O	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
1263681	C[C@@]12CC3C[C@@](C)(C1)CC(N)(C3)C2	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
1398859	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@H]4CCCO4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1549103	OC(=O)\C=C/c1cnc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1550101	C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
1550579	N[C@H](CCP(=O)(O)O)C(=O)O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
2724160	CC(=C)[C@H]1CCC(=CC1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
2733484	Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
2735313	NCCCCCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3006797	CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3032277	Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)cnc2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3032576	COc1ccc2nccc([C@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3033769	CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Cl)c2OC	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
3035746	NC(=NCCc1ccc(I)cc1)SCCCc2cnc[nH]2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3035842	C(C1CCNCC1)c2cnc[nH]2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3035905	S=C(NC1CCCCC1)N2CCC(CC2)c3cnc[nH]3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3036027	CN(CCc1ccc(Cl)c(Cl)c1)[C@H]2CCCC[C@H]2N3CCCC3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3036222	C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3036289	CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3082718	CN([C@H](CN1CCCC1)c2ccccc2)C(=O)Cc3ccc(Cl)c(Cl)c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3232611	CN(C)C(=O)c1ccc(cc1)c2cncnc2Nc3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232615	O=C(Nc1ccccc1)N2CC3(CCN(CC3)C(=O)Oc4ccccc4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232616	COc1ncc2N=CC(=O)N(CCC#N)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232618	Fc1cccc(c1)C(=O)N2CCC3(CC2)CCN(CC3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232620	COc1ccc(Oc2ncc3N=CC(=O)N(CCC#N)c3n2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232623	O=C1N(Cc2cccs2)c3nc(ncc3N=C1CCc4ccccc4)N5CCOCC5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232624	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N(C)C)CCc4ccccc4)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3232627	O=C1N(c2ccccc2)c3ncncc3N=C1c4cccs4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3232633	CC1=Nc2cnc(nc2N(CCC#N)C1=O)N3CCOCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232644	Fc1cccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4cccc(F)c4)C2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232646	CN1CCN(CC1)c2ncc3N=CC(=O)N(C)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232647	C1CC(CCN1)Nc2nc(nc3ccccc23)c4cocc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3232655	CN(C)C(=O)c1ccc(cc1)c2nc(c3ccccc3n2)n4ccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3232658	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCCN(C3)c4ccccn4)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232659	CS(=O)(=O)N1CCC2(CCCN(C2)C(=O)Nc3ccccc3)CC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232673	CC(=O)N1CCC2(CC1)CN(C2)c3ccncc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232686	O=C(Nc1ccccc1)N2CC3(CCN(CC3)S(=O)(=O)c4ccccc4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232688	CN(C)C(=O)c1ccc(cc1)c2ccc3ncnc(NCc4cnc(C)cn4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232691	CN(Cc1occc1)c2cc(ncn2)c3ccccc3C(F)(F)F	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3232698	Cc1ccccc1c2cncnc2NCc3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3232700	CN1CCN(CC1)c2ncc3N=C(C(=O)N(CCC#N)c3n2)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232704	CN1CCN(CC1)c2cc(ncn2)c3ccccc3Cl	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3232705	CS(=O)(=O)Nc1cccc(c1)c2cncnc2n3ccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232710	CN1CCN(CC1)c2ncc3N=C(C)C(=O)N(C)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232716	CS(=O)(=O)N1CCC2(CCCN(C2)c3ncccn3)CC1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3232722	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC[C@@]3(CCN(Cc4ccncc4)C3)C2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3232724	CN1C(=O)C(=Nc2cnc(nc12)N3CCNCC3)c4cn(C)c5ccccc45	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3232738	O=S(=O)(N1CCC2(CCCN(C2)c3ncccn3)CC1)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3232740	O=C(N1CCC2(CC1)CCN(CC2)c3cccc(c3)c4ccccc4)c5csnn5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232744	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC[C@@]3(CCN(Cc4ccc(cc4)C#N)C3)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232745	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4)C3)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3232749	CC1=Nc2cnc(Oc3ccccc3)nc2N(CCC#N)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232760	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCNCC4)c5cccc(c5)C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232766	Fc1ccc(cc1)C2=Nc3cnc(nc3N(Cc4cccs4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232767	O=C(N1CCC2(CC1)CCN(CC2)c3ccncc3)c4occc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
3232776	COc1ccccc1CN2CC[C@@]3(CCCN(C3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3232777	CCNc1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
3232798	COCCN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)c4cccc(c4)C#N	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232830	CC1=Nc2cnc(Oc3cccc(Cl)c3)nc2N(CCc4ccccc4)C1=O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3232832	COc1ccc(CNc2ncnc3ccc(cc23)c4ccccc4CN(C)C)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3232846	C1CNC[C@@]2(C1)CCN(C2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3232849	COc1ccc(Oc2ncc3N=C(CCc4ccccc4)C(=O)N(C5CC5)c3n2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3232856	COc1ncc2N=CC(=O)N(C)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232859	O=C1C=Nc2cnc(Oc3ccccc3)nc2N1CCC#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232865	O=C(N1CCC2(CCCN(Cc3ccc(cc3)C#N)C2)CC1)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232870	CCNc1ncc2N=C(C(=O)N(Cc3cccc(OC)c3)c2n1)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232895	COc1ccc(CNc2cc(ncn2)c3ccccc3C)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3232898	CCNc1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232905	CC(C)CN1CC2(CCN(CC2)C(=O)c3occc3)C1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
3232914	Fc1cccc(c1)C(=O)N2CCC3(CCCN(C3)c4ccccn4)CC2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3232915	COc1ccccc1CNc2ncncc2c3ccccc3CN(C)C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3232930	Fc1cccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4occc4)C2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232940	CC(=O)NCCNc1ncnc2ccc(cc12)c3c(C)onc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232941	COc1cccc(Nc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4cn(C)c5ccccc45)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232943	COc1ccc(Oc2ncc3N=CC(=O)N(c4ccc(OC)cc4)c3n2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232948	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5ccc(Cl)cc5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232962	COc1ccc(CNc2cc(ncn2)c3ccccc3CN(C)C)c(OC)c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3232964	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)Oc4ccccc4)C2)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232966	CN(C)Cc1ccccc1c2nc(N3CCOCC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3232967	COc1ccc(cc1)C2=Nc3cnc(nc3N(C)C2=O)N4CCN(C)CC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3232968	COc1ccc(cc1)N2C(=O)C(=Nc3cncnc23)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3232984	Fc1cccc(c1)C(=O)N2CCC3(CCCN(Cc4ccncc4)C3)CC2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3232990	O=C(N1CCC[C@@]2(CCN(C2)c3ccccc3)C1)c4cnccn4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232992	COc1ccccc1CNc2cc(ncn2)c3ccccc3CN(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3232993	Fc1ccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5cccs5)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3232998	CC1=Nc2cncnc2N(Cc3ccccc3)C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3233004	COC(=O)N1CCC2(CCCN(C2)c3ccc(cc3)c4ccccc4)CC1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233011	CN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233022	COc1cccc(CN2C(=O)C(=Nc3cnc(OC)nc23)CCc4ccccc4)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233039	CC1=Nc2cnc(OCc3ccccc3)nc2N(CCC#N)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233045	Cc1cnc(CNc2ncnc3ccc(cc23)c4c(C)onc4C)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233050	COc1ccccc1c2cncnc2NCc3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233056	Clc1ccc(cc1)C2=Nc3cnc(Nc4ccccc4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233057	CN(C)Cc1ccccc1c2ccc3ncnc(NCc4cccs4)c3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3233063	O=C1N(c2ccccc2)c3nc(ncc3N=C1CCc4ccccc4)N5CCNCC5	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3233065	COc1ccc(Oc2ncc3N=C(C)C(=O)N(C)c3n2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233077	CN(C)Cc1ccccc1c2cncnc2NCc3cccnc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233078	Cc1cnc(CNc2ncncc2c3cocc3)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233082	Fc1cccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4cccc(F)c4)C2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233085	Cn1cccc1C(=O)N2CCC[C@@]3(CCN(C3)c4ccccc4)C2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233091	Clc1cccc(Oc2ncc3N=CC(=O)N(CCC#N)c3n2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233093	C1CNC[C@@]2(C1)CCN(C2)c3ncccn3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3233097	COc1ncc2N=CC(=O)N(C[C@H]3CCCO3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233099	O=C(Nc1ccccc1)N2CC[C@@]3(CCCN(C3)C(=O)Oc4ccccc4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233100	Cc1cnc(CNc2cc(ncn2)c3cccc(NS(=O)(=O)C)c3)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233101	Cc1onc(C)c1c2ccc3ncnc(NC4CCNCC4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3233104	COCCN1C(=O)C(=Nc2cnc(OC)nc12)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233121	COCCNc1nc(nc2ccccc12)c3ccc(cc3)C(=O)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233135	CS(=O)(=O)Nc1cccc(c1)c2nc(N3CCNCC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3233147	COc1ccc(CNc2ncncc2c3ccccc3CN(C)C)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3233158	O=C1C=Nc2cnc(nc2N1CCC#N)N3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233160	CC1=Nc2cncnc2N(Cc3ccccc3Cl)C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233167	CS(=O)(=O)Nc1cccc(c1)c2nc(NCCN3CCOCC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233188	Cc1cnc(CNc2nc(nc3ccccc23)c4cccc(NS(=O)(=O)C)c4)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233197	Cc1cnc(CNc2cc(ncn2)c3cccc(c3)C#N)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233201	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4ccccc4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233203	CC(=O)N1CCC2(CCCN(C2)c3ccc(cc3)c4ccccc4)CC1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233210	O=C(N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1)c4ccncc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3233212	COc1ccc(cc1)C2=Nc3cnc(nc3N(CCC#N)C2=O)N4CCNCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233215	Fc1cccc(c1)C(=O)N2CCC[C@@]3(CCN(C3)c4ccccn4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233222	CCNc1ncc2N=C(CCc3ccccc3)C(=O)N(Cc4cccc(OC)c4)c2n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233229	CC(=O)NCCNc1ncncc1c2ccccc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233232	COc1ccc2[nH]cc(CCNc3ncncc3c4cccc(NS(=O)(=O)C)c4)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3233238	O=C(N1CCC2(CC1)CCN(CC2)c3cccc(c3)c4ccccc4)c5occc5	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3233246	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCN(C)CC3)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233249	COc1ncc2N=C(C)C(=O)N(C)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233253	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4ccccc4)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3233263	CN1CCN(CC1)c2ncc3N=C(C(=O)N(Cc4cccs4)c3n2)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233267	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCN(C)CC3)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233277	O=C(N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1)c4cnccn4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233282	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N(C)C)c4cccs4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233283	COCCNc1ncncc1c2ccccc2OC	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233289	CN1CCN(CC1)c2ncc3N=CC(=O)N(CCC#N)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233290	CN1CCN(CC1)c2ncnc3ccc(cc23)c4c(C)onc4C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233315	CN(C)C(=O)c1ccc(cc1)c2cncnc2NCc3cnc(C)cn3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233319	COc1ncc2N=C(C)C(=O)N(CCC#N)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233320	CN(C)Cc1ccccc1c2cc(ncn2)N(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3233321	Fc1cccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233324	COc1cccc(CN2C(=O)C=Nc3cnc(OC)nc23)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233329	CS(=O)(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3cccc(F)c3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233330	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(C3)c4cccc(c4)c5ccccc5)C2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233338	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(C3)c4cccc(c4)c5ccccc5)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233340	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233351	Fc1cccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4ccncc4)C2)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233353	CS(=O)(=O)N1CCC2(CCN(CC2)c3ccccc3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233359	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233360	Fc1cccc(c1)C(=O)N2CCC3(CC2)CN(C3)c4cccc(c4)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233368	CN1CCN(CC1)c2ncc3N=C(CCc4ccccc4)C(=O)N(CCC#N)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233376	CN1CCCC2(CCN(CC2)S(=O)(=O)c3ccccc3)C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233380	COc1ncc2N=CC(=O)N(Cc3ccc(F)cc3)c2n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233382	FC(F)(F)c1ccccc1c2cncnc2NCc3cccs3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3233397	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N(C)C)c4ccc(Cl)cc4)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3233401	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCNCC4)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233423	CC(C)CN1CC[C@@]2(CCCN(C2)S(=O)(=O)c3ccccc3)C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233430	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(C3)C(c4ccccc4)c5ccccc5)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233450	CN(C)C(=O)c1ccc(cc1)c2ccc3ncnc(NCCNC(=O)C)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233464	FC(F)(F)c1ccccc1c2ccc3ncnc(NC4CCNCC4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3233468	O=S(=O)(N1CCC[C@@]2(CCN(Cc3ccc(cc3)C#N)C2)C1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233472	CN(C)c1ncc2N=CC(=O)N(CCC#N)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233474	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCCN(C3)C(=O)Nc4ccccc4)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233475	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCNCC4)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233476	COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4c(C)onc4C)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233481	CN1CCCC2(CCN(CC2)C(=O)c3cccc(F)c3)C1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3233484	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCN(C)CC3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233487	Fc1cc(F)cc(c1)C2=Nc3cnc(nc3N(C2=O)c4ccccc4)N5CCNCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233488	COc1ccc(CNc2ncncc2c3ccc(cc3)C(=O)N(C)C)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3233495	O=C1N(CCC#N)c2nc(ncc2N=C1c3cccc(c3)C#N)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233504	COc1ccc(cc1)C2=Nc3cnc(nc3N(Cc4cccc(OC)c4)C2=O)N5CCN(C)CC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233511	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4cccn4C)C2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233523	COc1ccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233527	O=C1C=Nc2cnc(OCc3ccccc3)nc2N1CCC#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233529	CN(C)c1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233536	Cn1cccc1C(=O)N2CCC3(CCCN(C3)c4ccc(cc4)c5ccccc5)CC2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233543	CCNc1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233546	CN1CCN(CC1)c2ncc3N=C(C(=O)N(c4ccccc4)c3n2)c5cn(C)c6ccccc56	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233559	C(CN1CCOCC1)Nc2ncnc3ccc(cc23)c4cocc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3233561	CNc1ncncc1c2ccc(cc2)C(=O)N(C)C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233573	CN(C)C(=O)c1ccc(cc1)c2nccc(NCc3cccnc3)n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233578	CN(C)C(=O)c1ccc(cc1)c2cc(ncn2)n3ccnc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233579	CN(Cc1occc1)c2ncncc2c3cccc(c3)C#N	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233581	Cn1cccc1C(=O)N2CCC3(CC2)CCN(CC3)c4cccc(c4)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233582	CN1CCN(CC1)c2ncc3N=C(C(=O)N(C4CC4)c3n2)c5cc(F)cc(F)c5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233587	O=C(N1CCC2(CCCN(C2)c3ncccn3)CC1)c4csnn4	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
3233595	COc1ccc2[nH]cc(CCNc3ncnc4ccc(cc34)c5ccccc5CN(C)C)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233601	Clc1ccc(cc1)C2=Nc3cnc(nc3N(CCC#N)C2=O)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233604	Cc1onc(C)c1c2ccc3ncnc(N4CCOCC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233607	O=C(N1CCC2(CCCN(C2)c3cccc(c3)c4ccccc4)CC1)c5ccncc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3233612	CNc1cc(ncn1)c2ccccc2CN(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3233620	Cc1cnc(CNc2ncncc2c3cccnc3)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233654	COc1ccccc1CN2CC[C@@]3(CCCN(C3)S(=O)(=O)c4ccccc4)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233669	COc1ccc(cc1)C(=O)N2CCC3(CC2)CN(CC(C)C)C3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233671	O=C1N(CCC#N)c2nc(ncc2N=C1c3cccs3)N4CCNCC4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233675	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCNCC3)c4ccccc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233677	CN(C)Cc1ccccc1c2nccc(n2)N(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233679	O=C(N1CCC[C@@]2(CCN(C2)c3ccccc3)C1)c4csnn4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233682	CN(C)Cc1ccccc1c2cc(NCc3cccs3)ncn2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233689	CN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)c4ccccc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3233698	O=C(Nc1cccc(c1)C#N)N2CCCC3(CCN(CC3)C(=O)c4cnccn4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233700	O=C1N(CCC#N)c2nc(ncc2N=C1c3ccccc3)N4CCNCC4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233712	Fc1cccc(c1)C(=O)N2CCC[C@@]3(CCN(Cc4ccc(cc4)C#N)C3)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233720	O=C(Oc1ccccc1)N2CCC3(CCN(CC3)C(c4ccccc4)c5ccccc5)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233737	CCNc1ncc2N=C(C(=O)N(Cc3cccc(OC)c3)c2n1)c4ccc(OC)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233764	CC(=O)NCCNc1ncnc2ccc(cc12)c3cccc(NS(=O)(=O)C)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233768	COc1ccc(CNc2nc(nc3ccccc23)c4ccc(cc4)C(=O)N(C)C)c(OC)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3233769	Cc1ccccc1c2cncnc2NCc3cccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3233775	FC(F)(F)c1cc(CN2CC[C@@]3(CCCNC3)C2)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233787	O=C(Nc1cccc(c1)C#N)N2CC[C@@]3(CCCN(C3)C(=O)Oc4ccccc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233807	O=C(N1CCC[C@@]2(CCN(C2)c3cccc(c3)c4ccccc4)C1)c5ccncc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3233809	COc1ccc(Oc2ncc3N=C(C(=O)N(Cc4cccs4)c3n2)c5ccc(OC)cc5)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233813	CN(Cc1occc1)c2ncncc2c3ccccc3Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3233820	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)C(=O)Oc3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233827	COC(=O)N1CCC[C@@]2(CCN(C2)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233844	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(C3)c4ccccn4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233853	COc1cccc(c1)c2ccc3ncnc(NC4CCNCC4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3233868	Cc1cnc(CNc2cc(ncn2)c3cocc3)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233890	O=S(=O)(N1CCC2(CCN(CC2)c3ccncc3)CC1)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
3233898	CN(C)C(=O)c1ccc(cc1)c2nc(NCc3cnc(C)cn3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233906	Cc1cnc(CNc2cc(ncn2)c3ccccc3Cl)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233907	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCNCC4)CCc5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3233913	O=C(N1CCC2(CC1)CN(C2)C(c3ccccc3)c4ccccc4)c5cnccn5	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233921	CN1CCN(CC1)c2cc(ncn2)c3ccccc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233927	CC(=O)NCCNc1nc(nc2ccccc12)c3ccccc3C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3233934	COc1ccccc1c2nc(N3CCN(C)CC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233942	O=C(Oc1ccccc1)N2CCC[C@@]3(CCN(Cc4ccc(cc4)C#N)C3)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3233946	CN(C)C(=O)c1ccc(cc1)c2ccc3ncnc(N(C)C)c3c2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233948	CS(=O)(=O)N1CCC2(CC1)CN(C2)c3ccc(cc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233981	CN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3233987	COc1ccc(cc1)C(=O)N2CCC3(CCCN(C3)c4cccc(c4)c5ccccc5)CC2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234011	COc1ccc(cc1)N2C(=O)C=Nc3cnc(nc23)N4CCN(C)CC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234018	COc1ccc(CNc2ccnc(n2)c3ccccc3CN(C)C)c(OC)c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234023	CN1CCN(CC1)c2cc(ncn2)c3ccccc3C(F)(F)F	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234024	Cn1cccc1C(=O)N2CCC3(CCCN(Cc4ccc(cc4)C#N)C3)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234027	O=C(N1CCC2(CC1)CN(C2)C(c3ccccc3)c4ccccc4)c5ccncc5	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234030	CNc1ncncc1c2ccccc2CN(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234035	CCNc1ncc2N=C(C)C(=O)N(c3ccc(OC)cc3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234036	Cc1onc(C)c1C(=O)N2CCC3(CCCN(C3)C(=O)Nc4cccc(F)c4)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234037	C1CC(CCN1)Nc2ncnc3ccc(cc23)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234038	O=C(Oc1ccccc1)N2CCC[C@@]3(CCN(C3)C(c4ccccc4)c5ccccc5)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234041	CN(C)Cc1ccccc1c2cc(NC3CC3)ncn2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234057	O=S(=O)(N1CCC2(CCCN(C2)c3ccncc3)CC1)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3234058	O=C(Oc1ccccc1)N2CCC[C@@]3(CCN(C3)c4ncccn4)C2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234060	CN(C)C(=O)c1ccc(cc1)c2ccc3ncnc(NC4CC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234061	CS(=O)(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3234064	CCNc1ncc2N=C(C)C(=O)N(CCC#N)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234068	O=C(Oc1ccccc1)N2CCC3(CC2)CCN(CC3)c4cccc(c4)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234072	COc1ncc2N=C(C)C(=O)N(C[C@H]3CCCO3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234077	COc1ccc(cc1)N2C(=O)C=Nc3cnc(nc23)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234082	CN(C)Cc1ccccc1c2cc(Nc3ccccc3)ncn2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3234089	O=C(N1CCC2(CCCN(C2)c3ccncc3)CC1)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234093	CNc1cc(ncn1)c2ccccc2C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234097	O=C(N1CCC[C@@]2(CCN(C2)c3cccc(c3)c4ccccc4)C1)c5csnn5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234101	COCCN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234113	Cc1cccc(CNc2nc(nc3ccccc23)c4cccc(NS(=O)(=O)C)c4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3234121	CCNc1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234122	Fc1cccc(c1)C(=O)N2CCC3(CC2)CCN(CC3)c4cccc(c4)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234126	COCCN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234133	Fc1cccc(c1)C(=O)N2CCC3(CCCN(C3)C(=O)Nc4ccccc4)CC2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234137	COc1ccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4occc4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234144	Cc1ccccc1c2ccc3ncnc(NCc4cccnc4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3234148	COc1ccccc1c2nc(NCCNC(=O)C)c3ccccc3n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3234151	O=C1N(CCc2ccccc2)c3nc(ncc3N=C1CCc4ccccc4)N5CCOCC5	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234182	COC(=O)N1CCC2(CCN(CC2)C(=O)Nc3cccc(F)c3)CC1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
3234183	Cn1cccc1C(=O)N2CCC[C@@]3(CCN(C3)c4cccc(c4)c5ccccc5)C2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234205	COC(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3ccccc3)C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234209	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(Cc4ccc(cc4)C#N)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234212	Cc1onc(C)c1C(=O)N2CCC3(CCN(Cc4nccs4)CC3)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234222	CN(C)Cc1ccccc1c2ccc3ncnc(NCc4cccc(C)c4)c3c2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234230	Cn1cc(C2=Nc3cnc(nc3N(C2=O)c4ccccc4)N5CCNCC5)c6ccccc16	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234236	Cc1ccccc1c2cc(NCCN3CCOCC3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234248	CS(=O)(=O)N1CCC[C@@]2(CCN(C2)C(c3ccccc3)c4ccccc4)C1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3234273	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC[C@@]3(CCN(Cc4nccs4)C3)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234279	COc1ccccc1CN2CC3(CCN(CC3)S(=O)(=O)C)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234281	Cc1onc(C)c1C(=O)N2CCC3(CC2)CCN(CC3)c4cccc(c4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234285	COc1ccccc1CNc2cc(ncn2)c3cocc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3234295	Fc1cccc(c1)C(=O)N2CCC[C@@]3(CCN(C3)c4ncccn4)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3234297	CC(C)NC(=O)N1CCCC2(CCN(CC2)C(=O)c3c(C)onc3C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234299	C1CN(CCN1)c2nc(nc3ccccc23)c4ccc5OCOc5c4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234307	CN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234309	COCCNc1cc(ncn1)c2ccccc2C(F)(F)F	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234310	COc1cccc(CN2C(=O)C=Nc3cnc(Oc4ccccc4)nc23)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234312	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4cccc(c4)C#N)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234315	Fc1cccc(NC(=O)N2CC3(CCN(CC3)C(=O)Oc4ccccc4)C2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234361	Cc1cnc(CNc2ccnc(n2)c3ccccc3C)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234367	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234374	COc1ccc(Oc2ncc3N=C(C)C(=O)N(Cc4cccc(OC)c4)c3n2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234378	O=C(N1CCC2(CCCN(C2)c3cccc(c3)c4ccccc4)CC1)c5cnccn5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234402	O=C1N(Cc2cccs2)c3nc(ncc3N=C1c4cccs4)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234409	CN(C)C(=O)c1ccc(cc1)c2cc(NCc3cccs3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234426	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(C3)C(=O)NC(C)C)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234434	CN(C)Cc1ccccc1c2cncnc2NCc3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234438	COCC(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3cccc(c3)C#N)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234453	Cn1cccc1C(=O)N2CCC3(CC2)CCN(CC3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234454	O=C(N1CCC2(CCCN(Cc3nccs3)C2)CC1)c4cnccn4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3234466	Fc1cccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4csnn4)C2)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234486	COc1ccccc1c2nccc(NCc3cnc(C)cn3)n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234493	Cn1cccc1C(=O)N2CCC3(CC2)CCN(CC3)c4ccc(cc4)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234517	COCC(=O)N1CCC2(CC1)CN(Cc3nccs3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234527	Fc1ccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5ccc(Cl)cc5)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234530	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCNCC4)c5ccc(F)cc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234535	CNc1ccnc(n1)c2ccccc2CN(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3234537	Fc1ccc(CN2C(=O)C=Nc3cnc(Oc4ccccc4)nc23)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234539	Fc1cccc(c1)C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4)C3)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234542	CN1CCN(CC1)c2ncc3N=C(C)C(=O)N(C[C@H]4CCCO4)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234563	COc1ccc(cc1)C2=Nc3cnc(nc3N(C4CC4)C2=O)N5CCN(C)CC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234567	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCNCC4)c5cc(F)cc(F)c5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234591	COc1ccc(CNc2ncnc3ccc(cc23)c4c(C)onc4C)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3234612	O=C(N1CCC[C@@]2(CCN(C2)C(c3ccccc3)c4ccccc4)C1)c5cnccn5	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234625	COc1ccc(Oc2ncc3N=C(C)C(=O)N(CCC#N)c3n2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234627	CN1CCN(CC1)c2ncc3N=C(C(=O)N(C)c3n2)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234628	CN(C)C(=O)c1ccc(cc1)c2cc(NCc3cccnc3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234630	COc1ccc(Oc2ncc3N=C(CCc4ccccc4)C(=O)N(C[C@H]5CCCO5)c3n2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234640	COc1cccc(CN2C(=O)C(=Nc3cnc(Oc4cccc(Cl)c4)nc23)C)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234648	CN(C)Cc1ccccc1c2ccc3ncnc(NCc4ccccc4)c3c2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234649	CN1CCN(CC1)c2nc(nc3ccccc23)c4cccc(NS(=O)(=O)C)c4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3234651	CN(C)C(=O)c1ccc(cc1)c2cncnc2NCc3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234661	CN1CCN(CC1)c2ncc3N=C(C)C(=O)N(CCC#N)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234671	Cc1ccccc1c2cncnc2N3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234674	FC(F)(F)c1ccccc1c2cncnc2n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3234675	Cn1cccc1C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4cccc(F)c4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234678	CS(=O)(=O)N1CCC2(CC1)CN(C2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3234693	O=C1C=Nc2cnc(nc2N1C3CC3)N4CCNCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234712	Cn1cc(C2=Nc3cnc(nc3N(C4CC4)C2=O)N5CCNCC5)c6ccccc16	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234738	O=C(Nc1ccccc1)N2CC3(CCN(CC3)C(=O)c4cnccn4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234741	Cn1cc(C2=Nc3cnc(Oc4cccc(Cl)c4)nc3N(C5CC5)C2=O)c6ccccc16	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234746	CN1CCN(CC1)c2ncnc3ccc(cc23)c4cccc(NS(=O)(=O)C)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234764	COCCNc1ccnc(n1)c2ccccc2C(F)(F)F	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234776	COc1ccc(Oc2ncc3N=C(C(=O)N(C4CC4)c3n2)c5cn(C)c6ccccc56)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234781	COCCNc1cc(ncn1)c2ccccc2C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234786	FC(F)(F)c1cc(CN2CC[C@@]3(CCCN(C3)C(=O)Oc4ccccc4)C2)cc(c1)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234787	COc1ccc2[nH]cc(CCNc3ncncc3c4ccccc4CN(C)C)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3234793	Cc1ccccc1c2ccc3ncnc(N4CCOCC4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234798	CN1CCN(CC1)c2ncc3N=C(CCc4ccccc4)C(=O)N(CCc5ccccc5)c3n2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234804	CN(C)c1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234823	CN(C)Cc1ccccc1c2cc(ncn2)N(C)Cc3occc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3234829	Cc1cccc(CNc2ncncc2c3cccc(NS(=O)(=O)C)c3)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3234830	C1CN(CC2(C1)CCNCC2)c3ncccn3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3234836	O=C(N1CCC2(CC1)CN(C2)c3cccc(c3)c4ccccc4)c5cnccn5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234843	CN1CCN(CC1)c2ncc3N=C(C(=O)N(c4ccccc4)c3n2)c5ccc(Cl)cc5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234857	COc1ccc(CNc2ncncc2c3c(C)onc3C)c(OC)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234860	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5cn(C)c6ccccc56	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234865	COc1ccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4ccncc4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234900	O=C(Oc1ccccc1)N2CCC3(CCCN(C3)c4ccncc4)CC2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3234912	CN1CCN(CC1)c2ncc3N=C(C(=O)N(C[C@H]4CCCO4)c3n2)c5cccs5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234916	CC(=O)NCCNc1cc(ncn1)c2ccccc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234929	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N(C)C)c4cccs4)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3234938	COC(=O)N1CCC2(CCCN(C2)C(=O)Nc3ccc(OC)cc3)CC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234948	COc1ccccc1CN2CCCC3(CCN(CC3)C(=O)C)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3234955	CS(=O)(=O)Nc1cccc(c1)c2ccc3ncnc(N4CCNCC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234962	COc1ccc(Oc2ncc3N=CC(=O)N(Cc4ccc(F)cc4)c3n2)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3234967	CC1=Nc2cncnc2N(C3CC3)C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3234975	CN(C)Cc1ccccc1c2cncnc2NCc3cccs3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3234980	CC(=O)NCCNc1ncnc2ccc(cc12)c3cocc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3234986	CN(C)c1ccc(cc1)c2nc(N3CCN(C)CC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3235000	O=C(N1CCC[C@@]2(CCN(C2)c3ncccn3)C1)c4csnn4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235040	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CC2)CN(C3)c4ncccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235045	CN1CCN(CC1)c2ncc3N=CC(=O)N(Cc4ccc(F)cc4)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235053	Cc1cnc(CNc2cc(ncn2)c3ccccc3C)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235056	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCN(C)CC3)CCc4ccccc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3235059	CC(=O)NCCNc1ccnc(n1)c2ccccc2C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235062	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCNCC3)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235064	O=C(N1CCC2(CCCN(C2)c3cccc(c3)c4ccccc4)CC1)c5csnn5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3235069	Cc1cnc(CNc2ccnc(n2)c3cccc(NS(=O)(=O)C)c3)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235079	COc1ccc(cc1)C(=O)N2CCC3(CC2)CN(C3)C(=O)Nc4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235087	O=C(N1CCC2(CC1)CCN(CC2)c3ccccc3)c4csnn4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3235088	O=C(N1CCC2(CCCN(Cc3ccncc3)C2)CC1)c4occc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3235094	COCCN1C(=O)C(=Nc2cnc(Oc3ccc(OC)cc3)nc12)CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3235117	Cn1cccc1C(=O)N2CCC3(CCCN(C3)c4ncccn4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235135	COc1ccccc1CNc2ncnc3ccc(cc23)c4ccccc4CN(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3235137	O=C(N1CCC2(CC1)CN(C2)c3cccc(c3)c4ccccc4)c5ccncc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3235145	c1cncc(c1)c2cncnc2n3ccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235155	Cc1cnc(CNc2ncncc2c3cccc(c3)C#N)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235156	O=S(=O)(N1CCC2(CCCN(Cc3ccncc3)C2)CC1)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3235161	CS(=O)(=O)Nc1cccc(c1)c2ccc3ncnc(NCCN4CCOCC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235162	COCCNc1ncnc2ccc(cc12)c3ccccc3CN(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3235180	CN(C)C(=O)c1ccc(cc1)c2ccc3ncnc(NCc4cccnc4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3235183	C1CC2(CCN1)CN(C2)c3ccccn3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235191	COCCN1C(=O)C=Nc2cnc(nc12)N3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235193	CN(C)Cc1ccccc1c2cncnc2NCc3cccc(C)c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3235194	Cc1onc(C)c1c2cc(NCCN3CCOCC3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235208	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCN(C)CC3)c4cccc(c4)C#N	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235210	O=S(=O)(N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3235211	Cn1cccc1C(=O)N2CCC[C@@]3(CCN(C3)c4ccncc4)C2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3235212	COCCN1C(=O)C=Nc2cnc(Oc3ccccc3)nc12	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3235223	CN1CCN(CC1)c2ncc3N=CC(=O)N(C4CC4)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235230	COCCN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235231	FC(F)(F)c1cc(CN2CC[C@@]3(CCCN(C3)S(=O)(=O)c4ccccc4)C2)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235235	Cc1cccc(CNc2ncncc2c3ccccc3C(F)(F)F)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3235252	O=C1N(CCc2ccccc2)c3nc(ncc3N=C1c4ccccc4)N5CCOCC5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235256	CN(C)C(=O)c1ccc(cc1)c2nccc(NCc3cccc(C)c3)n2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3235276	CN(C)C(=O)c1ccc(cc1)c2cncnc2N3CCN(C)CC3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3235277	COc1cccc(CN2C(=O)C(=Nc3cnc(Oc4ccccc4)nc23)C)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3235283	CN(C)C(=O)c1ccc(cc1)c2cc(ncn2)N(C)Cc3occc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235285	COCC(=O)N1CCC2(CC1)CN(C2)c3cccc(c3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235291	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4cccc(c4)C#N)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235296	Cc1onc(C)c1c2cc(ncn2)N3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235300	COc1ccc(cc1)C2=Nc3cnc(nc3N(C)C2=O)N4CCNCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235301	Cc1onc(C)c1C(=O)N2CCC3(CCCN(C3)C(=O)Nc4ccccc4)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235307	COc1ccc(cc1)C2=Nc3cnc(nc3N(C4CC4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235310	CN(C)C(=O)c1ccc(cc1)c2cncnc2NCCc3cnc[nH]3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3235326	O=S(=O)(N1CCC2(CC1)CN(C2)c3ccccc3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235329	CN(C)c1ccc(cc1)c2cncnc2N3CCN(C)CC3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3235339	C1CC2(CCN1)CN(C2)c3cccc(c3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3235346	COCCNc1ncnc2ccc(cc12)c3cocc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235350	Cn1cccc1C(=O)N2CCC3(CCCN(C3)c4cccc(c4)c5ccccc5)CC2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3235363	CCNc1ncc2N=C(C(=O)N(c3ccc(OC)cc3)c2n1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3235366	CC(=O)N1CCC2(CC1)CN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235371	Cc1cnc(CNc2cc(ncn2)c3cccnc3)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235375	CC(=O)NCCNc1cc(ncn1)c2ccccc2C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235381	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4)C3)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3235383	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCNCC4)c5ccc(Cl)cc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235388	O=C1N(c2ccccc2)c3nc(ncc3N=C1c4ccccc4)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235401	CN(C)C(=O)c1ccc(cc1)c2cc(Nc3ccccc3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235420	COCCN1C(=O)C=Nc2cnc(OC)nc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235435	O=C1N(CCC#N)c2nc(Oc3ccccc3)ncc2N=C1CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3235442	CN1CCN(CC1)c2ncc3N=C(C(=O)N(C4CC4)c3n2)c5ccc(Cl)cc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235461	CC(=O)N1CCC2(CCN(Cc3ccc(cc3)C#N)CC2)CC1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235473	CS(=O)(=O)N1CCC2(CCN(CC2)c3cccc(c3)c4ccccc4)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235476	COc1ccccc1CNc2ncncc2c3ccccc3C(F)(F)F	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3235485	COc1ccc2[nH]cc(CCNc3ncncc3c4ccc(cc4)C(=O)N(C)C)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3235491	CN(C)c1ncc2N=C(C(=O)N(C3CC3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235503	CN(C)C(=O)c1ccc(cc1)c2cncnc2Nc3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235506	O=C(N1CCC2(CCN(Cc3ccncc3)CC2)CC1)c4occc4	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3235508	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235513	Cc1onc(C)c1c2cncnc2NCc3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235514	Cc1cnc(CNc2ccnc(n2)c3ccccc3C(F)(F)F)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235519	COCCN1C(=O)C=Nc2cnc(nc12)N3CCN(C)CC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235521	COc1ccc(CNc2ncncc2c3ccccc3C(F)(F)F)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
3235547	CN1CCN(CC1)c2ncc3N=C(C(=O)N(CCC#N)c3n2)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235551	Fc1cc(F)cc(c1)C2=Nc3cncnc3N(C2=O)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3235557	Cc1onc(C)c1c2ccc3ncnc(N4CCC(CC4)C(=O)O)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3235570	Fc1cccc(c1)C(=O)N2CCC3(CCCN(C3)c4cccc(c4)c5ccccc5)CC2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3235572	CNc1ncncc1c2c(C)onc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235573	CS(=O)(=O)Nc1cccc(c1)c2ccc3ncnc(N4CCOCC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3235574	CN(C)c1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4ccccc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246003	N[C@@H](Cc1[nH]nc2ccccc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246005	OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246033	C[C@@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@@](O)(C(=O)CO)[C@]4(C)C[C@H](O)[C@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246037	NC1=C2N=CN([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)C2=NC(=O)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246064	C[C@@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@@](O)(C(=O)COC(=O)C5CCCC5)[C@]4(C)C[C@H](O)[C@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246077	CC(C)(C)OC(=O)[C@H]([C@@H]1N[C@@H](C(=O)O)C(C)(C)S1)N2C(=O)c3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246079	CN(C)CCCNc1ncnc2nc[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246085	CC(C)CNc1nc2ncnc(N)c2[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246090	C[C@@H]([C@H]1NC[C@H](C)C[C@@H]1O)c2ccc3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4Cc3c2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246092	CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](N)CC[C@@]4(C)[C@@H]3CC[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246093	COc1ccc(cc1)c2cc([C@H](O)[C@@H]3CCCCN3)c4ccccc4n2	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
3246110	CC1CCC(CC1)([C@H](Br)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246122	CC(C)(C)C(=O)[C@H]([C@H](N1CCOCC1)c2ccccc2)N3CCOCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3246134	[N-]=[N+]=NCC(=O)C1=CNC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246139	Nc1nc(SCC(=O)c2ccc(Br)cc2)c3[nH]cnc3n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3246140	CC(C)[C@H](Sc1nc(N)nc2nc[nH]c12)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246143	CN1C[C@H](c2ccccc2)C(O)([C@@H](C1)c3ccccc3)[C@@]4(CN(C)C[C@H](C4=O)c5ccccc5)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246145	CCC[C@H](Sc1nc(N)nc2nc[nH]c12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246157	CC[C@@H](Nc1ncnc2nc[nH]c12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246203	O[C@H]([C@H](c1ccccc1)S(=O)(=O)O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246210	CC(C)[C@H](Nc1ncnc2nc[nH]c12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246267	C[C@@H]([C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@@]12C)OC(=O)C)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246285	OC(=O)CCCCn1cnc2C(=S)N=CNc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246286	C[C@@H]1CC[C@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6(C)[C@@H]5C[C@@H](O)[C@]34C)N2C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3246295	OC(=O)CCn1cnc2C(=S)N=CNc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246316	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]34C)[C@@H]2[C@H]1C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246348	CN(C)c1ccc(cc1)[C@H](C#N)N2CCCN([C@H](C#N)c3ccc(cc3)N(C)C)C2c4ccc(cc4)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246352	C[C@H]1CCCC2(CC[N+](C)(CCC[N+](C)(C)C)CC2)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246361	NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246367	C[C@@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246377	CN1C(=O)N(C)c2nc([nH]c2C1=O)[C@@H]3CC(=O)C[C@@H](N3)c4nc5N(C)C(=O)N(C)C(=O)c5[nH]4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246386	C[C@H](NCCN(C)C)[C@@H]1CC[C@@H]2[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246403	C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]34C)[C@@H]1CC[C@@H]2C(=O)Cn5cnc6C(=S)N=CNc56	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3246412	OC(=O)[C@H]([C@H]1NCCS1)N2C(=O)c3ccccc3C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246413	OC(=O)[C@H]([C@H]1NCCS1)N2Cc3ccccc3C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246429	C[C@@H]1CC[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@H](C[C@@](C)(C=C)[C@H](O)[C@H]3C)OC(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246433	COc1cc2N3[C@@H]4[C@H]5[C@H](CC3=O)OCC=C6C[N@@+]7(C)CC[C@]4(c2cc1OC)[C@@]7(O)C[C@@H]56	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246438	O=C1C2[C@@H](N[C@H](C1[C@H](N[C@H]2c3ccccc3)c4ccccc4)c5ccccc5)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246440	C[N+](C)(C)[C@@H](C1=CCCC1=O)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246444	COc1cc2N3[C@@H]4[C@H]5[C@H](CC3=O)OCCC6=CN7CC[C@]4([C@@H]7C[C@H]56)c2cc1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246450	Nc1nc(N)c2[nH]c(CNc3ccc(cc3)C(=O)O)nc2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246456	OC(=O)[C@]12CCN3CC4=CCO[C@@H]5CC(=O)N[C@@H]1[C@H]5[C@H]4C[C@@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246458	CC(=O)Nc1nc(NC(=O)C)c2[nH]c(CO)nc2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246460	Nc1ncnc2nn(nc12)[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246461	C(Sc1ncnc2nc[nH]c12)c3ccncc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3246562	OC1=C([C@H](CC(=O)c2ccccc2)c3ccccc3)C(=O)c4ccccc4O1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246578	N[C@@H]([C@@H](O)c1cnc[nH]1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246579	Nc1ncnc2c1ncn2[C@H]3O[C@H]([C@@H](O)[C@H]3O)C(=O)OCCO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246596	O[C@H]([C@@H]1CCCCN1)c2ccc(O)c(O)c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246645	OC(=O)[C@H](Cc1cnc[nH]1)NC=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246652	Nc1nc(Sc2ccc(c3nonc23)[N+](=O)[O-])c4[nH]cnc4n1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3246674	S=C1NC2=C(CCCCCCCCCC2)C(=N1)C3=NC(=S)NC4=C3CCCCCCCCCC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246680	OC(=O)C(OC1=NC(=S)NC(=S)N1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3246721	NC1=Nc2c(ncn2[C@H]3CC[C@@H](CO)O3)C(=O)N1C(=O)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3247075	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7nc8ccccc8[nH]7	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247078	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7oc(C)cc7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247082	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cccc8ccccc78	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247085	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247093	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccsc7Br	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247095	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(Cl)c(c7)C(F)(F)F	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3247098	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(O)c(OC)c7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247101	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(O)cc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247104	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8cc(F)ccc78	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247108	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247110	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247112	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cccc7ccccc67	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247113	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC(F)(F)F)cc6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247115	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247116	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(O)c(OC)c6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247117	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCCNc7ncc(cc7Cl)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247119	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(OC)c(Br)c7	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247121	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247122	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)c(F)c7F	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247123	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8cc(F)ccc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247124	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(OC)cc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3247125	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccccc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247127	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(OC)c(Br)c6	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247128	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cccc7ccccc67	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247131	COCCn1c2C[C@H]3CN(C(=O)c4ccccc4)[C@](Cc5ccccc5)([C@H]3c2cc1C(=O)N6CCCC6)C(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247136	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247138	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247141	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccccn7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247143	COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CC(=O)C(=O)N(C)C)C(=O)C=C3CN1C(=O)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247144	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCc6ccc(O)c(OC)c6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247146	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3247147	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3247152	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(OC)c(OC)c6	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247165	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247172	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6cc(F)c(F)c(F)c6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3247174	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247178	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6nc7ccccc7[nH]6	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247184	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247185	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247188	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247196	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247197	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247200	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247202	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247203	COC(=O)Cn1c2C[C@H]3CN(C(=O)c4ccccc4)[C@](Cc5ccccc5)([C@H]3c2cc1C(=O)N6CCCC6)C(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247204	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7=C(CO)NC=C(C)C7=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247206	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccn6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247210	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247212	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247213	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247214	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(cc6)S(=O)(=O)C	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247219	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247221	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCSCCO	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247222	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247223	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C[C@H](O)CO	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247226	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247229	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@@H]3C(=CC(=O)C3=C)CN1C(=O)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247236	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247238	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCF	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247240	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7ccc(O)c(O)c7	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247243	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247244	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(nc7)C(F)(F)F	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247248	COC(=O)Cn1c2C[C@H]3CN(C(=O)c4ccccc4)[C@](Cc5ccc(F)cc5)([C@H]3c2cc1C(=O)N6CCCC6)C(=O)OC	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247252	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3247254	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5[nH]c(cc35)C(=O)N(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247263	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247265	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)N[C@@H](CO)Cc4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247269	OC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc2ccccc2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3247271	COC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247272	COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247279	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccn4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247280	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4oc(C)cc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247283	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCCc4c[nH]c5ccccc45	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247284	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCC4CC4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247293	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCC4CC4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247294	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4cc(C)n(C)n4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247303	O=C(NCCc1c[nH]c2ccccc12)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247306	OC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3247309	CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247310	O=C(NCc1ccccn1)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247314	O=C(NCCc1c[nH]c2ccccc12)[C@@H]3C[C@H]3[C@@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247316	Cc1cc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)nn1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247319	COc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc3ccccc3)c4ccccc4)cc1OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247320	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)c(F)c4F	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247322	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4cccc5ccccc45	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247323	COc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc3ccccc3)c4ccccc4)cc1OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247324	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)c(F)c4F	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247332	COC(=O)N[C@H](c1ccccc1)[C@@]2(C)C[C@@H]2[C@@H](C)C(=O)Nc3ccc4ccccc4c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247334	COC(=O)[C@@H]1C[C@H]1[C@@H](N)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
3247335	COC(=O)[C@H]1C[C@@H]1[C@H](N)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3247338	COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cnccn2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3247340	COC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)c2cccnc2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247345	COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cnccn2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247347	COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c2cccnc2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247352	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cnccn2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247353	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cc(C)nn2C)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247354	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cccnc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247358	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247359	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cc(C)on2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3247360	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cnccn2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247362	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NC(=O)c2cccnc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247364	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247365	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C(=O)Cc5ccc6ccccc6c5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
3247366	COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
3247368	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3247373	C[C@H]([C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
3247374	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)C)c2ccccc2)C(=O)Nc3ccc4ccccc4c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3247377	COC(=O)[C@@H]1C[C@H]1[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3247380	C[C@H]([C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4)C(=O)Nc5ccc6ccccc6c5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3272300	O=C(OCCN1CCCCC1)c2c[nH]c3ccccc23	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3272524	NS(=O)(=O)c1cccc2c3NC(=O)C(=O)Nc3cc(c12)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
3467590	OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
3712461	Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1CCc3ccc(F)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
3715304	Clc1ccc(cc1)N2C(=Nc3ccccc3C2=O)SCC(=O)c4occc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
3717932	CCN(CC)S(=O)(=O)c1cc(ccc1Cl)C(=O)Nc2ccncc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4177957	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccccc3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237471	CCNc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3cccc(c3)C#N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237476	O=C(Oc1ccccc1)N2CCC3(CC2)CCN(CC3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237477	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCNCC3)c4cccc(c4)C#N	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237479	CN1CCN(CC1)c2ncc3N=C(C(=O)N(Cc4ccc(F)cc4)c3n2)c5cccc(c5)C#N	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237480	CN1C(=O)C(=Nc2cncnc12)c3cc(F)cc(F)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237482	C(Nc1ncncc1c2ccc3OCOc3c2)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237484	COc1ccc(cc1)C2=Nc3cnc(nc3N(Cc4cccs4)C2=O)N5CCN(C)CC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237487	COc1ccc2[nH]cc(CCNc3ccnc(n3)c4cocc4)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237488	COCC(=O)N1CCC2(CCN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237491	COc1ccc2[nH]cc(CCNc3ncnc4ccc(cc34)c5c(C)onc5C)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237492	CN(C)c1cc(ncn1)c2c(C)onc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237493	CN(Cc1occc1)c2nc(nc3ccccc23)c4ccccc4C	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4237496	Fc1ccc(cc1)C2=Nc3cncnc3N(C4CC4)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237497	COc1ccc(CNc2ncnc3ccc(cc23)c4ccc5OCOc5c4)c(OC)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237499	COc1ccc(cc1)C2=Nc3cnc(OC)nc3N(Cc4cccs4)C2=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237500	COc1cccc(Nc2ncc3N=C(C)C(=O)N(C4CC4)c3n2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237506	CNc1ncnc2ccc(cc12)c3cccc(OC)c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237509	COCC(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237512	O=C(N1CCC2(CCCN(C2)c3ccccc3)CC1)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237513	COc1ccc(cc1)C2=Nc3cnc(Oc4ccccc4)nc3N(C5CC5)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237516	COCC(=O)N1CCC2(CCCN(C2)c3ccccc3)CC1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237517	CS(=O)(=O)N1CCC2(CCN(CC2)C(=O)Nc3cccc(c3)C#N)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237518	CNc1ncnc2ccc(cc12)c3ccccc3C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237522	CCNc1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237526	COCCNc1ccnc(n1)c2cccc(NS(=O)(=O)C)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237529	N#Cc1cccc(c1)c2nc(NCc3cccnc3)c4ccccc4n2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237532	Clc1ccccc1c2nc(Nc3ccncc3)c4ccccc4n2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237535	CC(C)CN1CC2(CCN(CC2)C(=O)Oc3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237537	COc1ccc2[nH]cc(CCNc3ncncc3c4ccccc4C)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237539	Clc1ccccc1CN2C(=O)C(=Nc3cncnc23)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237541	N#Cc1ccccc1c2cncnc2NCc3cccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237543	Fc1cccc(c1)C(=O)N2CCC3(CCCN(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237544	COc1cccc(c1)c2nccc(NCc3ccccc3OC)n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237547	O=C(N1CCC2(CC1)CN(C2)c3ccc(cc3)c4ccccc4)c5occc5	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237549	COc1ccc(cc1)C2=Nc3cnc(OC)nc3N(C4CC4)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237550	CN(Cc1occc1)c2ccnc(n2)c3cccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237551	COCCNc1ncnc2ccc(cc12)c3c(C)onc3C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237556	CC(C)CN1CC[C@@]2(CCCN(C2)C(=O)c3csnn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237557	COc1cccc(Nc2ncc3N=CC(=O)N(C)c3n2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237558	CN(C)c1ncc2N=C(CCc3ccccc3)C(=O)N(C4CC4)c2n1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237559	COc1ccc2[nH]cc(CCNc3ncncc3c4cccnc4)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237562	N#Cc1cccc(c1)c2nc(NCc3cccs3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237563	COc1cccc(c1)c2nccc(n2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237566	CC(C)NC(=O)N1CCCC2(CCN(CC2)C(=O)c3occc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237569	COc1ncc2N=C(CCc3ccccc3)C(=O)N(CCc4ccccc4)c2n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237571	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4cccc(c4)C#N)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237572	CNc1nc(nc2ccccc12)c3ccc(cc3)C(=O)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237574	Cc1onc(C)c1c2cc(NC3CCNCC3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237576	COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4cccn4C)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237579	FC(F)(F)c1ccccc1c2ccc3ncnc(NCc4cccs4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237581	O=C1N(Cc2ccccc2)c3ncncc3N=C1c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237582	COCCN1C(=O)C(=Nc2cncnc12)c3ccc(F)c(F)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237586	CN(C)c1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237588	CCNc1ncc2N=C(C)C(=O)N(CCc3ccccc3)c2n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237589	C(Nc1ncncc1c2cccnc2)c3cccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237593	C(Nc1cc(ncn1)c2cccnc2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237594	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(OC)nc23)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237600	COc1ccccc1CCN2C(=O)C(=Nc3cncnc23)c4ccc(F)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237601	COC(=O)N1CCC2(CCCN(C2)C(=O)Nc3ccccc3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237605	CN(C)Cc1ccccc1c2nccc(NCc3cccc(C)c3)n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237607	Fc1cccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4cnccn4)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237612	COc1ccccc1CN2CC3(CCN(CC3)S(=O)(=O)c4ccccc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237613	O=C1N(CCC#N)c2nc(ncc2N=C1c3cccs3)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237615	COc1ccc(cc1)N2C(=O)C(=Nc3cncnc23)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237616	O=S(=O)(N1CCC2(CCCN(Cc3ccccc3)C2)CC1)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237617	COCCN1C(=O)C(=Nc2cncnc12)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237618	Fc1cccc(c1)C(=O)N2CCC3(CC2)CN(C3)C(=O)Nc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237622	CN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)c4cccc(c4)C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237633	COc1ccccc1c2cc(ncn2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237643	CC(=O)N1CCC2(CC1)CCN(CC2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237644	CC(=O)N1CCC2(CC1)CN(C2)C(c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237646	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5ccc(F)cc5)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237648	O=C1N(CCC#N)c2nc(Nc3ccccc3)ncc2N=C1c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237649	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)C)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237652	COCCN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)c4cccs4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237657	COCC(=O)N1CCC2(CC1)CCN(CC2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237660	CCNc1ncc2N=C(C(=O)N(Cc3cccc(OC)c3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237662	COc1ccccc1CNc2ncncc2c3cocc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237665	COc1ccccc1CN2CC[C@@]3(CCCN(C3)C(=O)c4cnccn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237671	COc1ccccc1CNc2cc(ncn2)c3cccc(c3)C#N	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237673	C(Nc1ncncc1c2cocc2)c3cccs3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237675	CN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237676	O=C(Nc1cccc(c1)C#N)N2CCC3(CC2)CCN(CC3)C(=O)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237677	CCNc1ncc2N=C(C(=O)N(C)c2n1)c3cccc(c3)C#N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237678	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)CCc5ccccc5)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237679	CCNc1ncc2N=C(CCc3ccccc3)C(=O)N(CCC#N)c2n1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237680	COCCNc1ncnc2ccc(cc12)c3ccc(cc3)C(=O)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237681	COc1cccc(CN2C(=O)C(=Nc3cnc(Nc4ccccc4)nc23)c5cccs5)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237687	COc1ccccc1c2cncnc2NCc3cccs3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237688	CN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237690	CC(C)CN1CC2(CCN(CC2)S(=O)(=O)c3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237691	COC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237695	CC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237696	COCCN1C(=O)C(=Nc2cnc(Nc3cccc(OC)c3)nc12)c4ccc(OC)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237697	CCNc1ncc2N=C(C(=O)N(Cc3cccc(OC)c3)c2n1)c4cccc(c4)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237698	CN1CCN(CC1)c2ncc3N=C(C(=O)N(c4ccccc4)c3n2)c5cccs5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237699	COCCNc1ncnc2ccc(cc12)c3cccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237700	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)C)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237701	COc1ccc(cc1)C2=Nc3cnc(OC)nc3N(C)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237703	COc1ccccc1CN2CC[C@@]3(CCCN(C3)S(=O)(=O)C)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237705	O=C(N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1)c4csnn4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237706	N#Cc1cccc(c1)c2nc(Nc3ccccc3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237707	CN(Cc1occc1)c2nc(nc3ccccc23)c4c(C)onc4C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237708	CN1C(=O)C(=Nc2cncnc12)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237711	COc1ccc2[nH]cc(CCNc3ncncc3c4ccc(cc4)N(C)C)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237712	COc1cccc(CN2C(=O)C(=Nc3cncnc23)c4cc(F)cc(F)c4)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237713	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)c3ccncc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237714	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(OC)nc23)c4ccc(OC)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237722	COc1ccc(cc1)C2=Nc3cnc(nc3N(C[C@H]4CCCO4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237723	CCNc1ncc2N=C(C(=O)N(CCOC)c2n1)c3ccc(OC)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237724	Cn1cc(C2=Nc3cnc(OCc4ccccc4)nc3N(CCC#N)C2=O)c5ccccc15	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237726	C(Nc1ncnc2ccc(cc12)c3cccnc3)c4ccccc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237727	CCNc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3ccc(OC)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237735	Cc1ccccc1c2cncnc2NCCc3cnc[nH]3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237737	CN(C)Cc1ccccc1c2nc(N(C)C)c3ccccc3n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237739	Fc1cc(F)cc(c1)C2=Nc3cnc(nc3N(C4CC4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237740	Fc1cccc(NC(=O)N2CCCC3(CCNCC3)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237741	O=C1N(C[C@H]2CCCO2)c3nc(Nc4ccccc4)ncc3N=C1c5cccc(c5)C#N	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237742	CCNc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3ccc(Cl)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237745	OC(=O)C1CCN(CC1)c2ncnc3ccc(cc23)c4ccccc4C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237747	CN(C)c1ccc(cc1)c2ccc3ncnc(NC4CC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237748	O=C1N(C2CC2)c3nc(ncc3N=C1c4cccc(c4)C#N)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237749	CN(Cc1occc1)c2nc(nc3ccccc23)c4ccc5OCOc5c4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237750	Cc1ccccc1c2cc(ncn2)N3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237758	Cc1ccccc1c2ccc3ncnc(NC4CC4)c3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237759	COc1ccc2[nH]cc(CCNc3cc(ncn3)c4ccccc4Cl)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237761	COCC(=O)N1CCC2(CC1)CCN(CC2)C(=O)Nc3cccc(F)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237762	O=C(N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237763	CN(C)c1ncc2N=C(C)C(=O)N(CCC#N)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237764	FC(F)(F)c1cc(CN2CCC3(CC2)CCN(CC3)C(=O)c4csnn4)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237766	COc1ccc(cc1)N2C(=O)C(=Nc3cncnc23)c4cccs4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237767	COCC(=O)N1CCC2(CC1)CCN(CC2)c3ccc(cc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237769	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4OC)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237771	COc1cccc(Nc2ncc3N=C(C)C(=O)N(Cc4cccs4)c3n2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237775	CS(=O)(=O)N1CCC2(CC1)CN(Cc3nccs3)C2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237776	O=S(=O)(N1CCC2(CC1)CN(C2)C(c3ccccc3)c4ccccc4)c5ccccc5	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237779	COc1cccc(Nc2ncc3N=C(CCc4ccccc4)C(=O)N(CCC#N)c3n2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237786	COCCN1C(=O)C(=Nc2cnc(nc12)N(C)C)c3cc(F)cc(F)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237787	O=C1N(C2CC2)c3nc(ncc3N=C1CCc4ccccc4)N5CCOCC5	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237789	N#Cc1ccc(CN2CC3(CCNCC3)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237793	COc1ccc(cc1)C2=Nc3cnc(nc3N(CCC#N)C2=O)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237796	CN(C)c1nc(nc2ccccc12)c3ccccc3C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237797	COc1ccc(cc1)C(=O)N2CCC3(CCN(CC3)C(=O)Nc4ccccc4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237798	CN1CCN(CC1)c2ncc3N=C(C)C(=O)N(C4CC4)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237800	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCN(C)CC4)c5cccc(c5)C#N)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237803	CN(C)Cc1ccccc1c2nccc(n2)N(C)Cc3occc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237807	COc1ccc2[nH]cc(CCNc3cc(ncn3)c4ccc5OCOc5c4)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237809	COCC(=O)N1CCC2(CCCN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237811	COc1ccc(Oc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4ccccc4)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237813	CCNc1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4ccc(F)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237814	Fc1cccc(c1)C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4ccccc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237815	CN1CCN(CC1)c2ncnc3ccc(cc23)c4cocc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237816	CCNc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237818	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)C(=O)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237819	CN1CCN(CC1)c2ncc3N=C(C(=O)N(C)c3n2)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237822	CCNc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237825	COCC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237829	N#Cc1cccc(c1)c2cncnc2NCc3cccnc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237832	CN(C)c1ncnc2ccc(cc12)c3c(C)onc3C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237833	CCNc1ncc2N=CC(=O)N(Cc3ccc(F)cc3)c2n1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237836	COc1cccc(c1)c2nc(NCCc3c[nH]c4ccc(OC)cc34)c5ccccc5n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237838	O=C(N1CCC2(CCCN(C2)C(c3ccccc3)c4ccccc4)CC1)c5csnn5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237839	CCNc1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237840	CN(Cc1occc1)c2ncncc2c3ccc4OCOc4c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237841	COc1cccc(c1)c2cncnc2NCCc3cnc[nH]3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237842	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N(C)C)c4cc(F)cc(F)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237850	CN1CCN(CC1)c2ncc3N=C(C(=O)N(CCc4ccccc4)c3n2)c5cccc(c5)C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237856	COCCN1C(=O)C(=Nc2cnc(Nc3cccc(OC)c3)nc12)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237857	Cn1cccc1C(=O)N2CCC3(CCN(Cc4ccc(cc4)C#N)CC3)CC2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237859	COc1ccccc1CNc2ccnc(n2)c3ccccc3OC	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237860	CC(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237861	Clc1cccc(Oc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4cccs4)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237862	CN(C)c1ccc(cc1)c2cc(NCc3cnc(C)cn3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237863	CCNc1ncc2N=C(C)C(=O)N(Cc3ccc(F)cc3)c2n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237866	C(Nc1ncncc1c2cocc2)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237867	COc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237868	CN(Cc1occc1)c2cc(ncn2)c3ccc4OCOc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237869	COc1ccc(CNc2ncncc2c3ccc(cc3)N(C)C)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237873	COCCN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237876	COc1ccccc1CNc2ccnc(n2)c3cccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237881	COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237883	COc1ccc2[nH]cc(CCNc3cc(ncn3)c4ccccc4OC)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237884	CN(C)c1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237886	CN(C)c1ncc2N=C(C(=O)N(Cc3cccs3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237890	CN1C(=O)C(=Nc2cnc(nc12)N3CCNCC3)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237895	COc1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237896	COc1cccc(CN2C(=O)C(=Nc3cnc(OCc4ccccc4)nc23)c5cccs5)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237897	COC(=O)N1CCC2(CC1)CN(C2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237899	CN(Cc1occc1)c2ncnc3ccc(cc23)c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237900	CN(C)c1ncc2N=C(C(=O)N(CCC#N)c2n1)c3ccc(Cl)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237904	CN(Cc1occc1)c2ncnc3ccc(cc23)c4ccccc4C(F)(F)F	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237905	Cc1cccc(CNc2ccnc(n2)c3ccccc3Cl)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237910	O=C1C=Nc2cnc(Oc3ccccc3)nc2N1C[C@H]4CCCO4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237913	CN(C)Cc1ccccc1c2nc(NCc3cccs3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237914	O=C(N1CCC[C@@]2(CCN(C2)C(c3ccccc3)c4ccccc4)C1)c5ccncc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237918	CN(C)C(=O)c1ccc(cc1)c2cncnc2NCc3cccnc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237919	Cc1cccc(CNc2ncncc2c3ccc4OCOc4c3)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237920	CN(C)c1ccnc(n1)c2cccc(NS(=O)(=O)C)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237922	CS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237930	FC(F)(F)c1ccccc1c2nccc(NCc3cccs3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237933	COc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237934	CN(Cc1occc1)c2ncnc3ccc(cc23)c4ccccc4C#N	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4237940	CN(Cc1occc1)c2ncnc3ccc(cc23)c4cccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237942	O=C(N1CCC2(CCCN(Cc3ccc(cc3)C#N)C2)CC1)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237945	O=C(Nc1cccc(c1)C#N)N2CC[C@@]3(CCCN(C3)C(=O)c4ccncc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237947	COc1ccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)Oc4ccccc4)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237948	Cn1cccc1C(=O)N2CCC3(CCN(CC3)C(c4ccccc4)c5ccccc5)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237949	CC1=Nc2cnc(Oc3cccc(Cl)c3)nc2N(C[C@H]4CCCO4)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237955	CN(C)c1ccc(cc1)c2nccc(n2)N3CCN(C)CC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237956	COc1ccc(CNc2ccnc(n2)c3ccc4OCOc4c3)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237957	COc1ccccc1CCN2C(=O)C(=Nc3cncnc23)c4cc(F)cc(F)c4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4237962	CNc1nc(nc2ccccc12)c3ccccc3CN(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4237963	Fc1ccc(CN2C(=O)C(=Nc3cncnc23)c4ccccc4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4237966	Fc1cccc(NC(=O)N2CCCC3(CCN(CC3)S(=O)(=O)c4ccccc4)C2)c1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4237968	Cc1cnc(CNc2ncnc3ccc(cc23)c4cccc(c4)C#N)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237971	N#Cc1cccc(c1)c2nccc(n2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237973	COC(=O)N1CCC2(CCCN(Cc3ccccc3OC)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4237977	CN(C)c1ncc2N=C(C(=O)N(C)c2n1)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237979	CN1C(=O)C(=Nc2cncnc12)c3cccc(F)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237981	C(Nc1ccnc(n1)c2cocc2)c3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4237983	CCNc1ncc2N=C(C(=O)N(Cc3cccs3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237989	O=C(Oc1ccccc1)N2CCC3(CCN(Cc4ccc(cc4)C#N)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4237990	CS(=O)(=O)N1CCC2(CCCN(C2)C(=O)Nc3cccc(c3)C#N)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237992	COCCN1C(=O)C(=Nc2cnc(nc12)N(C)C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237994	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCNCC3)c4cc(F)cc(F)c4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237995	O=C(Oc1ccccc1)N2CCC3(CCCN(C3)C(c4ccccc4)c5ccccc5)CC2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237997	CS(=O)(=O)N1CCC2(CCCN(C2)C(=O)Nc3cccc(F)c3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4237999	COc1cccc(Nc2ncc3N=CC(=O)N(CCC#N)c3n2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238000	CN(C)c1nc(nc2ccccc12)c3ccc4OCOc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238005	CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238006	CC1=Nc2cnc(OCc3ccccc3)nc2N(CCc4ccccc4)C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238007	COc1ccccc1CNc2nc(nc3ccccc23)c4cccc(c4)C#N	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238010	COc1ccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238012	O=C(N1CCC2(CC1)CCN(CC2)c3ccncc3)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238014	COc1ccc(Oc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4ccc(F)cc4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238016	O=C(N1CCC2(CC1)CN(Cc3nccs3)C2)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238017	O=C(Nc1ccccc1)N2CCCC3(CCN(CC3)C(=O)c4cnccn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238018	COc1ccc(cc1)C2=Nc3cnc(Nc4cccc(OC)c4)nc3N(Cc5cccs5)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238019	CS(=O)(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3cccc(F)c3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238021	COc1ncc2N=C(C(=O)N(C)c2n1)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238023	COCC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238024	Cc1onc(C)c1C(=O)N2CCC3(CCCN(C3)c4ccccn4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238025	O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238026	Fc1cc(F)cc(c1)C2=Nc3cncnc3N(Cc4ccccc4Cl)C2=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238027	Clc1ccc(cc1)C2=Nc3cnc(nc3N(C2=O)c4ccccc4)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238029	COc1ccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4csnn4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238030	O=C(Nc1ccccc1)N2CC3(CCN(CC3)C(=O)c4occc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238035	Cc1onc(C)c1C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238038	C(Nc1nc(nc2ccccc12)c3cccnc3)c4cccs4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238039	COc1ccccc1c2nccc(NCc3cccc(C)c3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238042	CN(C)c1ccc(cc1)c2ccc3ncnc(N(C)C)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238044	COc1ccc2[nH]cc(CCNc3nc(nc4ccccc34)c5c(C)onc5C)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238049	Clc1ccccc1c2cncnc2NCCc3cnc[nH]3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238050	CN(C)c1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238054	COCCN1C(=O)C(=Nc2cnc(nc12)N(C)C)c3cccc(c3)C#N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238056	O=C1N(Cc2cccs2)c3nc(ncc3N=C1c4ccccc4)N5CCNCC5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238057	CN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238058	Clc1cccc(Oc2ncc3N=C(C(=O)N(C4CC4)c3n2)c5ccccc5)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238059	O=C1C=Nc2cnc(Oc3ccccc3)nc2N1CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238061	C(CN1CCOCC1)Nc2nc(nc3ccccc23)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238062	CCNc1ncc2N=C(C(=O)N(c3ccc(OC)cc3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238063	COc1cccc(Nc2ncc3N=CC(=O)N(Cc4ccc(F)cc4)c3n2)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238067	Fc1ccc(CN2C(=O)C(=Nc3cncnc23)c4cccc(F)c4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238068	Cn1cc(C2=Nc3cnc(Oc4ccccc4)nc3N(C5CC5)C2=O)c6ccccc16	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238069	CC(=O)NCCNc1ncnc2ccc(cc12)c3ccccc3C(F)(F)F	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238070	COc1ccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4cccc(F)c4)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238072	CN1CCN(CC1)c2ncc3N=C(C(=O)N(CCC#N)c3n2)c4cccc(c4)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238074	CN(C)c1ccc(cc1)c2nccc(NCc3cccc(C)c3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238076	Cc1ccccc1c2cc(NCc3cccnc3)ncn2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238079	C(Cc1cnc[nH]1)Nc2ncncc2c3ccc4OCOc4c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238080	CN1CCN(CC1)c2ncc3N=C(C(=O)N(CCc4ccccc4)c3n2)c5cc(F)cc(F)c5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238082	COCCN1C(=O)C(=Nc2cnc(Nc3cccc(OC)c3)nc12)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238083	CC1=Nc2cnc(nc2N(CCc3ccccc3)C1=O)N4CCOCC4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238084	CC1=Nc2cnc(OCc3ccccc3)nc2N(Cc4ccc(F)cc4)C1=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238085	COc1ccc(Oc2ncc3N=C(C(=O)N(Cc4cccs4)c3n2)c5ccccc5)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238088	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238089	CN1CCC2(CC1)CCN(CC2)C(=O)c3cccc(F)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238093	CC(C)CN1CCC2(CC1)CCN(CC2)C(=O)c3cccc(F)c3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238096	CN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238097	Clc1ccc(cc1)C2=Nc3cncnc3N(Cc4ccccc4Cl)C2=O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238098	CN(C)c1ncc2N=C(C(=O)N(C3CC3)c2n1)c4ccc(F)cc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238109	CN(C)c1ncc2N=C(C)C(=O)N(Cc3ccc(F)cc3)c2n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238110	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)c3c(C)onc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238112	O=C(N1CCC[C@@]2(CCN(C2)c3ccccc3)C1)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238113	CN(Cc1occc1)c2ccnc(n2)c3c(C)onc3C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238114	N#Cc1cccc(c1)c2nccc(NCc3ccccc3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238120	CN1C(=O)C(=Nc2cncnc12)c3ccc(Cl)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238122	FC(F)(F)c1cc(CN2CC[C@@]3(CCCN(C3)C(=O)c4ccncc4)C2)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238123	CN(C)Cc1ccccc1c2nc(NCc3ccccc3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238124	COc1ccccc1CN2CC[C@@]3(CCCN(C3)C(=O)c4cccn4C)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238125	COc1ccc(NC(=O)N2CC3(CCN(CC3)S(=O)(=O)c4ccccc4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238126	Cn1cc(C2=Nc3cncnc3N(C4CC4)C2=O)c5ccccc15	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238128	CCNc1ncc2N=C(C(=O)N(C)c2n1)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238129	COC(=O)N1CCC2(CC1)CCN(CC2)c3cccc(c3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238130	CC(=O)NCCNc1ncnc2ccc(cc12)c3ccc4OCOc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238132	CN1CC[C@@]2(CCCN(C2)C(=O)Oc3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238133	COc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238136	COc1ccccc1CNc2ncncc2c3ccc4OCOc4c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238139	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCN(C)CC4)c5ccccc5)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238143	COc1ccc2[nH]cc(CCNc3ncncc3c4ccc5OCOc5c4)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238144	CN1CCN(CC1)c2ncc3N=C(C)C(=O)N(Cc4ccc(F)cc4)c3n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238145	O=C1C=Nc2cnc(nc2N1CCc3ccccc3)N4CCOCC4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238146	COc1ccc2[nH]cc(CCNc3ncnc4ccc(cc34)c5ccc6OCOc6c5)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238150	FC(F)(F)c1ccccc1c2ccc3ncnc(NCc4cccnc4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238151	COc1ccc(cc1)C2=Nc3cnc(Nc4cccc(OC)c4)nc3N(C)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238154	O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238155	Fc1cccc(NC(=O)N2CC[C@@]3(CCCNC3)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238157	CN(C)C(=O)c1ccc(cc1)c2nccc(NCc3cnc(C)cn3)n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238158	COc1ccccc1CN2CCC3(CCNCC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238159	COC(=O)N1CCC2(CCCN(C2)c3cccc(c3)c4ccccc4)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238160	COc1ccc(CNc2ccnc(n2)c3cccc(OC)c3)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238161	CCNc1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238162	CN(C)C(=O)c1ccc(cc1)c2ccc3ncnc(N4CCN(C)CC4)c3c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238165	COc1cccc(c1)c2ccc3ncnc(N(C)Cc4occc4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238167	COC(=O)N1CCC2(CCCN(C2)C(=O)Nc3cccc(c3)C#N)CC1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238168	CN1CCC2(CC1)CCN(CC2)C(=O)c3ccncc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238169	COC(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3cccc(F)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238170	CN1CCN(CC1)c2ncc3N=C(C(=O)N(c4ccccc4)c3n2)c5cc(F)cc(F)c5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238174	COc1cccc(CN2C(=O)C(=Nc3cnc(Nc4ccccc4)nc23)c5cccc(c5)C#N)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238176	COc1ccc(CNc2ncncc2c3ccccc3OC)c(OC)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238177	CN1CCN(CC1)c2ncc3N=C(C(=O)N(CCc4ccccc4)c3n2)c5cccs5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238180	CCNc1ncc2N=C(C(=O)N(C)c2n1)c3ccccc3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238181	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)S(=O)(=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238183	COc1cccc(c1)c2nc(NCc3ccccc3OC)c4ccccc4n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238186	C(N1CCC2(CCNCC2)CC1)c3ccncc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238187	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)C(=O)c3cccn3C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238189	O=C(N1CCC2(CC1)CCN(CC2)c3ccc(cc3)c4ccccc4)c5occc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238190	COc1ccc(Oc2ncc3N=C(CCc4ccccc4)C(=O)N(C)c3n2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238191	COCCNc1nc(nc2ccccc12)c3ccccc3CN(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238192	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)C(=O)c3cnccn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238193	COc1ccc(cc1)C(=O)N2CCC3(CCCN(C3)C(=O)NC(C)C)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238194	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238196	CN1CCN(CC1)c2ccnc(n2)c3c(C)onc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238198	C1CC2(CCN1)CN(C2)c3ncccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238199	COc1ccc(cc1)C2=Nc3cnc(OC)nc3N(C[C@H]4CCCO4)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238200	COc1ccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4occc4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238202	CN(C)c1ncc2N=C(C(=O)N(C)c2n1)c3cc(F)cc(F)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238207	COc1ncc2N=C(C(=O)N(C3CC3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238211	O=S(=O)(N1CCC2(CC1)CN(C2)c3ncccn3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238212	Cn1cc(C2=Nc3cnc(Oc4ccccc4)nc3N(Cc5cccs5)C2=O)c6ccccc16	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238214	COCC(=O)N1CCC2(CCN(Cc3ccccc3OC)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238215	CC(C)CN1CCC2(CC1)CCN(CC2)C(=O)c3csnn3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238217	O=C1N(c2ccccc2)c3nc(Oc4ccccc4)ncc3N=C1c5cccs5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238220	Clc1ccccc1c2nc(NCc3cccs3)c4ccccc4n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238221	CC(=O)N1CCC2(CC1)CN(Cc3ccc(cc3)C#N)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238222	Fc1cccc(c1)C(=O)N2CCC3(CC2)CN(Cc4ccc(cc4)C#N)C3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238223	COc1ccc2[nH]cc(CCNc3nc(nc4ccccc34)c5ccc(cc5)N(C)C)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238224	Cc1onc(C)c1C(=O)N2CCC3(CCCN(Cc4nccs4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238226	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238228	COc1ccc(cc1)C(=O)N2CCC3(CC2)CN(C3)c4ncccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238234	Fc1cccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4ccncc4)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238236	COc1ccc(Oc2ncc3N=C(C(=O)N(Cc4cccc(OC)c4)c3n2)c5cccc(c5)C#N)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238238	O=C(Nc1ccccc1)N2CC[C@@]3(CCCN(C3)C(=O)c4ccncc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238239	CN(Cc1occc1)c2ncnc3ccc(cc23)c4cccc(NS(=O)(=O)C)c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238241	Fc1cc(F)cc(c1)C2=Nc3cnc(Oc4cccc(Cl)c4)nc3N(CCC#N)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238244	COCCN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)c4ccc(F)cc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238247	c1cncc(c1)c2nccc(n2)n3ccnc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238251	COc1ccc(cc1)C(=O)N2CCC3(CCCN(C3)C(c4ccccc4)c5ccccc5)CC2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238253	COc1ccc(Oc2ncc3N=C(C(=O)N(Cc4cccs4)c3n2)c5ccc(F)cc5)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238254	COC(=O)N1CCC2(CCCN(Cc3ccc(cc3)C#N)C2)CC1	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4238256	COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238259	Clc1ccccc1c2cncnc2NCc3cccs3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238261	Fc1ccc(CN2C(=O)C=Nc3cnc(Nc4ccccc4)nc23)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238262	COCCN1C(=O)C(=Nc2cncnc12)c3cc(F)cc(F)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238264	Fc1ccc(cc1)C2=Nc3cnc(Oc4ccccc4)nc3N(C5CC5)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238266	COCC(=O)N1CCC2(CCCN(C2)C(=O)Nc3cccc(F)c3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238267	CN(C)c1ccc(cc1)c2cc(ncn2)N(C)Cc3occc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238270	O=C(N1CCC2(CCCN(C2)c3ncccn3)CC1)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238273	CC1=Nc2cnc(nc2N(C3CC3)C1=O)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238274	COC(=O)N1CCC2(CCN(Cc3ccc(cc3)C#N)CC2)CC1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238275	CNc1ccnc(n1)c2c(C)onc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238277	CS(=O)(=O)Nc1cccc(c1)c2nc(NCc3cccs3)c4ccccc4n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238282	CC(=O)NCCNc1nc(nc2ccccc12)c3ccccc3Cl	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238283	CN1CCN(CC1)c2ncc3N=C(C(=O)N(Cc4cccs4)c3n2)c5cc(F)cc(F)c5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238287	O=C(N1CCC2(CCCN(Cc3ccccc3)C2)CC1)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238288	COc1ccccc1CN2CCCC3(CCN(CC3)C(=O)c4cccc(F)c4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238289	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)S(=O)(=O)c3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238292	O=C1C=Nc2cnc(Nc3ccccc3)nc2N1CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238293	COc1cccc(c1)c2cncnc2NC3CCNCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238294	C1CNC[C@@]2(C1)CCN(C2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238295	CC(=O)N1CCC2(CC1)CN(C2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238297	Clc1ccc(cc1)C2=Nc3cnc(nc3N(CCC#N)C2=O)N4CCNCC4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238298	O=C(N1CCC2(CC1)CCN(CC2)c3ccccn3)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238299	COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4ccncc4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238300	Fc1cccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4occc4)c1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238301	COc1ccc2[nH]cc(CCNc3ncnc4ccc(cc34)c5cccnc5)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238303	O=S(=O)(N1CCC2(CC1)CN(Cc3ccccc3)C2)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238304	Cn1cccc1C(=O)N2CCC3(CCN(Cc4nccs4)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238305	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)C(=O)c3c(C)onc3C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238307	COc1cccc(Nc2ncc3N=C(C(=O)N(C[C@H]4CCCO4)c3n2)c5ccccc5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238308	COc1ccccc1CN2CC3(CCN(CC3)C(=O)c4cnccn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238309	Fc1cccc(c1)C2=Nc3cncnc3N(Cc4ccccc4)C2=O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238313	COc1ccc(Oc2ncc3N=C(C(=O)N(C)c3n2)c4ccc(F)cc4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238314	COc1ccccc1CN2CC[C@@]3(CCCN(C3)C(=O)C)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238315	CN(C)Cc1ccccc1c2nccc(NC3CC3)n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238316	COc1ncc2N=C(C(=O)N(C)c2n1)c3cn(C)c4ccccc34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238318	C(Nc1nc(nc2ccccc12)c3cocc3)c4cccs4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238320	CCNc1ncc2N=C(C)C(=O)N(C3CC3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238322	CC(=O)NCCNc1nc(nc2ccccc12)c3c(C)onc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238323	CN1CC[C@@]2(CCCN(C2)S(=O)(=O)c3ccccc3)C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238324	Clc1ccccc1c2cc(NCc3cccnc3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238325	COc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238326	CN(C)c1nc(nc2ccccc12)c3cccnc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238329	COc1cccc(c1)c2nc(NCc3ccc(OC)cc3OC)c4ccccc4n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238331	COc1cccc(CN2C(=O)C(=Nc3cnc(Nc4ccccc4)nc23)C)c1	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238333	O=C(N1CCC2(CCN(Cc3ccc(cc3)C#N)CC2)CC1)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238341	O=C(N1CCC2(CCN(Cc3ccc(cc3)C#N)CC2)CC1)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238342	CC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238343	C(Nc1ccnc(n1)c2ccc3OCOc3c2)c4ccccc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238344	CN(C)c1ccc(cc1)c2cc(NCc3ccccc3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238345	COc1ccccc1CCN2C(=O)C(=Nc3cncnc23)c4cccs4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238348	COCCN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)c4ccc(OC)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238349	C(Nc1ncncc1c2cocc2)c3cccnc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238350	O=C(N1CCC2(CC1)CN(C2)c3ccccc3)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238351	CCNc1ncc2N=C(C(=O)N(C3CC3)c2n1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238352	COc1cccc(c1)c2nc(NC3CC3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238354	Fc1cccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4cccc(F)c4)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238355	Clc1ccc(cc1)C2=Nc3cnc(nc3N(CCc4ccccc4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238356	Cc1cccc(CNc2ccnc(n2)c3cccnc3)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238358	COc1cccc(Nc2ncc3N=C(C(=O)N(C)c3n2)c4ccccc4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238359	COc1ncc2N=C(C(=O)N(C)c2n1)c3ccc(Cl)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238360	O=C(Nc1ccccc1)N2CC3(CCN(CC3)C(=O)c4ccncc4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238362	CN1CCCC2(CCN(CC2)C(=O)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238367	CN(C)c1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4cccc(c4)C#N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238369	O=C(N1CCC2(CCCN(Cc3ccccc3)C2)CC1)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238371	CN(C)c1ncc2N=C(C(=O)N(Cc3cccs3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238372	Cc1cnc(CNc2ncnc3ccc(cc23)c4ccccc4C#N)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238374	Clc1cccc(Oc2ncc3N=C(CCc4ccccc4)C(=O)N(C[C@H]5CCCO5)c3n2)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238378	O=C(N1CCC2(CCCN(Cc3ccccc3)C2)CC1)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238379	O=C(Oc1ccccc1)N2CCC3(CCCN(C3)c4ncccn4)CC2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4238380	COc1ccc(cc1)C2=Nc3cnc(nc3N(C)C2=O)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238382	COC(=O)N1CCC2(CCN(Cc3ccccc3OC)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238383	COc1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4cccs4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238385	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238386	FC(F)(F)c1ccccc1c2nccc(n2)N3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238391	COC(=O)N1CCC2(CCN(CC2)C(=O)Nc3cccc(c3)C#N)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238392	O=C(N1CCC2(CCCN(C2)c3ccc(cc3)c4ccccc4)CC1)c5csnn5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238393	COc1ccc(cc1)C2=Nc3cnc(Oc4ccccc4)nc3N(CCC#N)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238395	COc1ccc(cc1)C(=O)N2CCC3(CCN(CC3)C(=O)Nc4cccc(F)c4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238397	COc1ccccc1CNc2ncnc3ccc(cc23)c4cccc(c4)C#N	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238398	COc1cccc(c1)c2ccc3ncnc(N4CCNCC4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238400	COc1ncc2N=C(C(=O)N(C)c2n1)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238402	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)S(=O)(=O)C)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238403	O=C(N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238404	COc1ccccc1c2ccc3ncnc(NC4CC4)c3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238405	Cc1onc(C)c1C(=O)N2CCC3(CC2)CN(C3)C(=O)Nc4cccc(F)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238407	CN(Cc1occc1)c2cc(ncn2)c3ccccc3Cl	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238408	COc1ccccc1CNc2ccnc(n2)c3ccccc3Cl	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238409	Fc1cccc(c1)C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238410	CC(=O)NCCNc1ccnc(n1)c2ccccc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238411	CC(=O)N1CCC2(CC1)CCN(CC2)C(=O)Nc3cccc(F)c3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238412	COCCN1C(=O)C(=Nc2cnc(Nc3cccc(OC)c3)nc12)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238414	C1CN(CCN1)c2ncnc3ccc(cc23)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238416	O=C(N1CCC2(CC1)CN(C2)c3ccccc3)c4ccncc4	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4238420	O=S(=O)(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238421	N#Cc1cccc(c1)c2cc(ncn2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238422	COc1ccc(cc1)C2=Nc3cnc(Oc4ccccc4)nc3N(Cc5cccs5)C2=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238423	Cn1cccc1C(=O)N2CCC3(CCCN(C3)C(=O)Nc4cccc(c4)C#N)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238425	CC1=Nc2cnc(Nc3ccccc3)nc2N(Cc4ccc(F)cc4)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238427	Fc1cccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4occc4)C2)c1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238429	CC1=Nc2cnc(nc2N(C3CC3)C1=O)N4CCNCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238431	COc1cccc(Nc2ncc3N=CC(=O)N(CCc4ccccc4)c3n2)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238434	O=S(=O)(N1CCC2(CCN(CC2)C(c3ccccc3)c4ccccc4)CC1)c5ccccc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238435	CN(C)c1ncc2N=C(C)C(=O)N(CCc3ccccc3)c2n1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238438	COc1ccc(Oc2ncc3N=C(C(=O)N(C4CC4)c3n2)c5cc(F)cc(F)c5)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238443	C1CN(CCO1)c2ncnc3ccc(cc23)c4cocc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238445	O=C(N1CCC2(CC1)CN(Cc3ccccc3)C2)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238446	Cn1cc(C2=Nc3cnc(nc3N(CCC#N)C2=O)N4CCOCC4)c5ccccc15	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238448	COCC(=O)N1CCC2(CC1)CN(C2)c3ccc(cc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238454	COc1cccc(Nc2ncc3N=C(CCc4ccccc4)C(=O)N(Cc5cccs5)c3n2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238455	COCCN1C(=O)C=Nc2cnc(nc12)N3CCOCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238456	COCCN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238457	FC(F)(F)c1ccccc1c2nc(Nc3ccncc3)c4ccccc4n2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238458	COC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238461	Cc1onc(C)c1C(=O)N2CCC3(CCN(Cc4ccccc4)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238462	Cn1cccc1C(=O)N2CCC3(CCCN(Cc4nccs4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238464	CN1CC[C@@]2(CCCN(C2)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238465	O=C1N(C2CC2)c3nc(Oc4ccccc4)ncc3N=C1c5cccs5	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238466	O=C(Oc1ccccc1)N2CCC3(CCCN(C3)c4cccc(c4)c5ccccc5)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238467	COc1ccc(cc1)C2=Nc3cnc(Nc4cccc(OC)c4)nc3N(C5CC5)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238473	CN1CC[C@@]2(CCCN(C2)C(=O)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238474	COc1ccc(CNc2ncncc2c3ccc4OCOc4c3)c(OC)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238475	COc1ccc(NC(=O)N2CC[C@@]3(CCCNC3)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238480	COc1ccc(CNc2ncncc2c3cccnc3)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238481	Clc1cccc(Oc2ncc3N=CC(=O)N(C4CC4)c3n2)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238482	CC(=O)N1CCC2(CCCN(Cc3ccc(cc3)C#N)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238488	CCNc1ncc2N=C(CCc3ccccc3)C(=O)N(CCOC)c2n1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4238496	Fc1cccc(c1)C(=O)N2CCC3(CCN(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238499	FC(F)(F)c1cc(CN2CCC3(CC2)CCN(CC3)C(=O)c4ccncc4)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238500	FC(F)(F)c1cc(CN2CC3(CCN(CC3)C(=O)c4occc4)C2)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238501	CC(=O)N1CCC2(CCCN(C2)C(=O)Nc3cccc(F)c3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238503	Cc1onc(C)c1c2nc(NCc3cccs3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238508	CNc1nc(nc2ccccc12)c3cccc(c3)C#N	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238512	COc1ccccc1c2cc(ncn2)N(C)Cc3occc3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4238515	COc1cccc(CN2C(=O)C(=Nc3cnc(Nc4cccc(OC)c4)nc23)C)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238516	COCCN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)c4cc(F)cc(F)c4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238517	O=C1N(C2CC2)c3nc(ncc3N=C1c4cccc(c4)C#N)N5CCNCC5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238520	CN(C)c1ncc2N=C(C(=O)N(C3CC3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238522	Cc1ccccc1c2cncnc2NC3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238523	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)Oc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238524	CCNc1ncc2N=C(C(=O)N(c3ccc(OC)cc3)c2n1)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238525	Cc1onc(C)c1c2nccc(n2)N3CCOCC3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238527	COc1ccc(Oc2ncc3N=C(C)C(=O)N(Cc4ccc(F)cc4)c3n2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238528	COc1ccc(cc1)C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238529	COc1ccccc1CN2CCC3(CC2)CCN(CC3)S(=O)(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238530	COc1ccc(cc1)C2=Nc3cnc(nc3N(Cc4ccc(F)cc4)C2=O)N5CCN(C)CC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238532	CN(C)c1ccnc(n1)c2c(C)onc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238534	COc1ccccc1CN2CCCC3(CCN(CC3)S(=O)(=O)C)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238536	Cc1onc(C)c1c2cc(NCc3ccccc3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238538	COCCN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238539	O=C1N(C[C@H]2CCCO2)c3nc(ncc3N=C1c4cccc(c4)C#N)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238540	CNc1ncncc1c2ccccc2OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238541	COc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3ccc(Cl)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238542	CCNc1ncc2N=CC(=O)N(C[C@H]3CCCO3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238545	COCC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238546	Fc1ccc(Nc2ccnc(n2)c3ccc4OCOc4c3)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238548	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4occc4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238549	COc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3cc(F)cc(F)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238550	CN(C)Cc1ccccc1c2nc(N(C)Cc3occc3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238557	Clc1ccc(cc1)C2=Nc3cnc(nc3N(C4CC4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238558	COCC(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3cccc(c3)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238560	Cc1cccc(CNc2nc(nc3ccccc23)c4cccnc4)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238562	COCCNc1nc(nc2ccccc12)c3ccccc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238568	COc1cccc(Nc2ncc3N=C(C)C(=O)N(C)c3n2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238570	C(Nc1nc(nc2ccccc12)c3ccc4OCOc4c3)c5ccccc5	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238571	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N(C)C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238573	COCCN1C(=O)C(=Nc2cnc(Oc3ccc(OC)cc3)nc12)c4ccc(OC)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238574	N#Cc1ccc(CN2CCC3(CCNCC3)CC2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238575	CN1CCN(CC1)c2ncc3N=CC(=O)N(C[C@H]4CCCO4)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238576	CN(C)c1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238578	CS(=O)(=O)Nc1cccc(c1)c2nc(NCc3ccccc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238581	CN(C)c1ccc(cc1)c2cc(ncn2)n3ccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238582	COc1ccc(cc1)C2=Nc3cnc(OC)nc3N(CCc4ccccc4)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238584	O=C(Oc1ccccc1)N2CCC[C@@]3(CCN(Cc4nccs4)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238585	COC(=O)N1CCC2(CC1)CN(C2)c3cccc(c3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238586	COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4cccn4C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238589	CN(Cc1occc1)c2ncncc2c3cccnc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238593	Fc1ccc(CN2C(=O)C(=Nc3cncnc23)c4cccs4)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238594	C(Nc1ccnc(n1)c2cccnc2)c3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238596	COc1ccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4csnn4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238597	O=C1N(Cc2cccs2)c3nc(ncc3N=C1c4cccs4)N5CCNCC5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238598	CN(C)c1ncc2N=C(C(=O)N(C)c2n1)c3cccc(c3)C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238599	O=C1N(Cc2cccs2)c3nc(Nc4ccccc4)ncc3N=C1CCc5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238600	Fc1ccc(cc1)C2=Nc3cnc(Oc4ccccc4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238601	COc1ccccc1CN2CCCC3(CCN(CC3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238604	COCC(=O)N1CCC2(CCN(Cc3ccc(cc3)C#N)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238606	O=C1N(CCC#N)c2nc(Oc3ccccc3)ncc2N=C1c4cccs4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238607	O=C1C=Nc2cnc(nc2N1C[C@H]3CCCO3)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238608	O=C1N(Cc2cccs2)c3nc(Oc4ccccc4)ncc3N=C1c5ccccc5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238611	CN(C)Cc1ccccc1c2nc(NC3CC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238612	CC(C)CN1CCC2(CC1)CCN(CC2)S(=O)(=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238613	C(Nc1ccnc(n1)c2cccnc2)c3cccs3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238614	Fc1cccc(c1)C(=O)N2CCC[C@@]3(CCN(C3)c4ccccc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238616	CN1CCN(CC1)c2ncc3N=C(C(=O)N(Cc4cccs4)c3n2)c5ccc(Cl)cc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238617	Cc1cccc(CNc2nc(nc3ccccc23)c4ccc5OCOc5c4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238618	COc1cccc(Nc2ncc3N=C(C(=O)N(C[C@H]4CCCO4)c3n2)c5ccc(Cl)cc5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238619	O=S(=O)(N1CCC2(CC1)CN(Cc3nccs3)C2)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238622	O=C(Nc1cccc(c1)C#N)N2CCCC3(CCN(CC3)S(=O)(=O)c4ccccc4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238623	CN(C)c1ncc2N=C(C(=O)N(Cc3cccs3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238624	CC(C)CN1CC2(CCN(CC2)C(=O)c3cnccn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238629	CN1CCN(CC1)c2nc(nc3ccccc23)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238630	O=C(N1CCC2(CCCN(C2)c3ccncc3)CC1)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238631	CN1C(=O)C(=Nc2cncnc12)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238632	CCNc1ncc2N=C(C(=O)N(c3ccc(OC)cc3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238633	Fc1ccc(CN2C(=O)C(=Nc3cncnc23)c4cc(F)cc(F)c4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238635	CN1CCC2(CC1)CCN(CC2)S(=O)(=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238638	CN(C)c1ccc(cc1)c2nc(NCc3cccnc3)c4ccccc4n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238640	CC(C)CN1CC[C@@]2(CCCN(C2)C(=O)c3occc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238641	COc1ccc2[nH]cc(CCNc3ncnc4ccc(cc34)c5cccc(c5)C#N)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238643	COCC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238644	COC(=O)N1CCC2(CCCN(C2)C(=O)Nc3cccc(F)c3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238645	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N(C)C)CCc4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238646	COc1ccc2[nH]cc(CCNc3nc(nc4ccccc34)c5ccccc5OC)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238648	O=C(Nc1ccccc1)N2CCC3(CC2)CCN(CC3)C(=O)Oc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238649	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(Cc4nccs4)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238650	CS(=O)(=O)Nc1cccc(c1)c2nc(NCc3cccnc3)c4ccccc4n2	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238651	CN(C)c1ncc2N=C(C(=O)N(C)c2n1)c3ccc(Cl)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238653	O=S(=O)(N1CCC2(CCCN(Cc3ccc(cc3)C#N)C2)CC1)c4ccccc4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238657	Cc1onc(C)c1C(=O)N2CCC3(CCCN(C3)C(=O)Nc4cccc(c4)C#N)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238658	O=C(N1CCC2(CC1)CN(Cc3ccc(cc3)C#N)C2)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238661	O=C1N(CCC#N)c2nc(ncc2N=C1c3ccccc3)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238668	C1Oc2ccc(cc2O1)c3ccc4ncnc(Nc5ccccc5)c4c3	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238669	COCCN1C(=O)C=Nc2cnc(Oc3cccc(Cl)c3)nc12	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238670	CN(C)c1ncc2N=C(C)C(=O)N(C)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238671	COCCNc1ccnc(n1)c2c(C)onc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238673	COC(=O)N1CCC[C@@]2(CCN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238677	COc1ncc2N=CC(=O)N(C3CC3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238681	COc1ccc(Oc2ncc3N=C(C(=O)N(C)c3n2)c4cccc(c4)C#N)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238682	COc1ccccc1CN2CCCC3(CCN(CC3)C(=O)c4csnn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238685	COc1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238688	COc1cccc(Nc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4ccc(Cl)cc4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238690	COc1cccc(c1)c2cncnc2NCc3cccc(C)c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238692	COc1ccc(cc1)C2=Nc3cnc(nc3N(CCc4ccccc4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238693	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC[C@@]3(CCN(C3)c4ccccc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238694	O=C1N(C[C@H]2CCCO2)c3nc(ncc3N=C1CCc4ccccc4)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238696	COCCN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)c4cc(F)cc(F)c4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238697	COc1ncc2N=C(C(=O)N(Cc3cccs3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238699	COc1ccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4cccn4C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238701	Clc1ccc(cc1)C2=Nc3cnc(Oc4ccccc4)nc3N(C5CC5)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238702	COc1cccc(c1)c2nc(N(C)C)c3ccccc3n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238703	COc1ccccc1c2ccc3ncnc(N4CCOCC4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238706	CS(=O)(=O)N1CCC[C@@]2(CCN(C2)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238708	COc1ccc2[nH]cc(CCNc3nc(nc4ccccc34)c5cccc(c5)C#N)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238710	O=C(N1CCC2(CCCN(Cc3ccccc3)C2)CC1)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238713	Cc1ccccc1c2nc(c3ccccc3n2)n4ccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238714	CN(C)c1ccc(cc1)c2nccc(NCc3ccccc3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238719	COC(=O)N1CCC2(CC1)CCN(CC2)c3ccccn3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238720	COc1ccccc1c2nccc(NCc3ccccc3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238721	COCC(=O)N1CCC2(CCCN(C2)C(=O)Nc3ccc(OC)cc3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238723	CS(=O)(=O)N1CCC2(CC1)CN(C2)c3ncccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238724	CS(=O)(=O)N1CCC2(CCN(CC2)C(c3ccccc3)c4ccccc4)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238725	CS(=O)(=O)Nc1cccc(c1)c2nc(Nc3ccncc3)c4ccccc4n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238727	COc1ccc2[nH]cc(CCNc3ncncc3c4ccccc4Cl)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238728	COc1ccc(Oc2ncc3N=C(C(=O)N(C)c3n2)c4cc(F)cc(F)c4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238731	Fc1ccc(CN2C(=O)C(=Nc3cncnc23)c4ccc(Cl)cc4)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238736	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCN(C)CC4)c5cccs5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238738	CC(=O)N1CCC2(CCCN(C2)c3ccccn3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238739	CCNc1ncc2N=C(C(=O)N(C3CC3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238740	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCNCC4)c5ccc(OC)cc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238746	Cc1ccccc1c2nccc(NCc3cccs3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238748	COc1ccccc1CNc2nc(nc3ccccc23)c4ccccc4OC	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238749	Cc1onc(C)c1C(=O)N2CCC3(CCCN(Cc4ccc(cc4)C#N)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238752	COc1ccc(cc1)C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238760	Cc1onc(C)c1C(=O)N2CCC3(CC2)CN(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238761	COc1cccc(CN2C(=O)C=Nc3cnc(nc23)N4CCOCC4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238762	Cc1onc(C)c1C(=O)N2CCC3(CC2)CN(C3)c4ccccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238763	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)C(=O)c3occc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238764	COc1ccc2[nH]cc(CCNc3ncncc3c4cocc4)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238765	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCNCC4)c5cccs5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238767	Cc1onc(C)c1c2nc(N3CCOCC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238768	CC(C)NC(=O)N1CC2(CCN(CC2)S(=O)(=O)c3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238769	COCCN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238770	COc1cccc(c1)c2ccc3ncnc(NCc4ccccc4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238771	CS(=O)(=O)Nc1cccc(c1)c2ccc3ncnc(NC4CC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238774	Cc1cnc(CNc2nc(nc3ccccc23)c4ccc5OCOc5c4)cn1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238775	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)c3csnn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238776	Fc1cccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4cccc(F)c4)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238777	Fc1ccc(cc1)C2=Nc3cnc(nc3N(C4CC4)C2=O)N5CCOCC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238778	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCN(C)CC4)CCc5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238779	COCC(=O)N1CCC2(CC1)CCN(CC2)C(=O)Nc3ccc(OC)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238780	FC(F)(F)c1ccccc1c2cncnc2NCCc3cnc[nH]3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238783	COC(=O)N1CCC[C@@]2(CCN(C2)c3ncccn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238784	c1ccc2c(nc(nc2c1)c3cccnc3)n4ccnc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238785	CN(C)c1ccc(cc1)c2nc(c3ccccc3n2)n4ccnc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238788	O=C(N1CCC2(CC1)CN(C2)c3ccncc3)c4csnn4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238793	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CC2)CN(C3)c4ccncc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238794	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)C(=O)c3csnn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238796	COc1ccccc1c2nccc(n2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238800	CN(Cc1occc1)c2nc(nc3ccccc23)c4ccccc4C(F)(F)F	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4238802	COc1ccccc1CN2CC3(CCN(CC3)C(=O)c4cccc(F)c4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238803	CC(=O)NCCNc1nc(nc2ccccc12)c3cccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238806	COc1ccccc1CNc2nc(nc3ccccc23)c4c(C)onc4C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238807	FC(F)(F)c1ccccc1c2nc(N3CCNCC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238809	CS(=O)(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3cccc(c3)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238812	COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4cccc(F)c4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238814	COc1cccc(c1)c2nccc(NCCc3c[nH]c4ccc(OC)cc34)n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238815	CN(C)c1ncc2N=CC(=O)N(C3CC3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238816	COc1ccc2[nH]cc(CCNc3ccnc(n3)c4cccnc4)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238817	O=C1N(CCC#N)c2nc(OCc3ccccc3)ncc2N=C1c4cccs4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238820	CCNc1ncc2N=C(C)C(=O)N(CCOC)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238822	COc1ccc(cc1)C2=Nc3cnc(nc3N(Cc4cccs4)C2=O)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238823	COc1ccccc1CNc2ccnc(n2)c3cccc(c3)C#N	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238825	O=C(N1CCC[C@@]2(CCN(Cc3ccc(cc3)C#N)C2)C1)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238828	Fc1cccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4occc4)C2)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238831	COC(=O)N1CCC2(CC1)CN(C2)c3ccncc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238832	COc1ccccc1c2nc(N(C)C)c3ccccc3n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238833	COCC(=O)N1CCC[C@@]2(CCN(Cc3ccccc3OC)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238835	COc1ccccc1c2cc(NCc3ccccc3)ncn2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4238836	CCNc1ncc2N=C(C(=O)N(CCOC)c2n1)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238837	COc1ccccc1CNc2cc(ncn2)c3ccccc3Cl	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4238839	CC(C)NC(=O)N1CCCC2(CCN(CC2)S(=O)(=O)c3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238841	COCC(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238843	O=S(=O)(N1CCC[C@@]2(CCN(C2)c3ccccc3)C1)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238845	O=C(Oc1ccccc1)N2CCC[C@@]3(CCN(C3)c4ccccc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238846	FC(F)(F)c1cc(CN2CC3(CCNCC3)C2)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238847	CC1=Nc2cnc(nc2N(C[C@H]3CCCO3)C1=O)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238848	CN(Cc1occc1)c2ncnc3ccc(cc23)c4cocc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238849	Cn1cccc1C(=O)N2CCC3(CC2)CN(Cc4ccc(cc4)C#N)C3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238850	CN(C)c1ccc(cc1)c2nccc(NCc3cccs3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238851	Fc1cc(F)cc(c1)C2=Nc3cnc(Nc4ccccc4)nc3N(C[C@H]5CCCO5)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238852	COc1cccc(c1)c2nccc(NCc3ccccc3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238853	C1Oc2ccc(cc2O1)c3cc(ncn3)n4ccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238854	COc1cccc(Nc2ncc3N=C(C(=O)N(C)c3n2)c4ccc(F)cc4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238855	CC(=O)NCCNc1ncnc2ccc(cc12)c3ccccc3C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238856	CS(=O)(=O)N1CCC2(CCCN(C2)c3ccncc3)CC1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238857	COc1cccc(c1)c2cncnc2NCCc3c[nH]c4ccc(OC)cc34	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238860	Cc1onc(C)c1c2nc(NCc3ccccc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238861	Cn1cccc1C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4cccc(c4)C#N)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238862	O=S(=O)(N1CCC[C@@]2(CCN(C2)C(c3ccccc3)c4ccccc4)C1)c5ccccc5	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238863	CN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238866	O=S(=O)(N1CCC2(CCCN(C2)C(c3ccccc3)c4ccccc4)CC1)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238867	Cc1onc(C)c1c2nc(N3CCNCC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238868	COc1ccc(cc1)C(=O)N2CCC3(CC2)CN(C3)C(=O)NC(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238870	COc1ccc(cc1)C2=Nc3cnc(Oc4cccc(Cl)c4)nc3N(C5CC5)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238872	Clc1ccc(cc1)C2=Nc3cnc(Oc4cccc(Cl)c4)nc3N(CCC#N)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238874	COCCN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)CCc4ccccc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238875	Cc1cccc(CNc2ncncc2c3ccccc3C)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238877	CNc1nc(nc2ccccc12)c3cccc(NS(=O)(=O)C)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238878	C(Nc1nc(nc2ccccc12)c3ccc4OCOc4c3)c5cccs5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238882	COc1ccc(CNc2ccnc(n2)c3cccnc3)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238883	CC1=Nc2cnc(nc2N(CCC#N)C1=O)N3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238884	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(C3)c4ccncc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238887	O=C1N(C2CC2)c3nc(ncc3N=C1c4cccs4)N5CCNCC5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238888	CS(=O)(=O)Nc1cccc(c1)c2ccc3ncnc(NCc4cccs4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238889	O=C(Nc1ccccc1)N2CCC3(CC2)CCN(CC3)C(=O)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238890	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(OC)nc23)c4cn(C)c5ccccc45	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238891	COc1ccccc1CNc2ncncc2c3ccc(cc3)N(C)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238893	CN(C)Cc1ccccc1c2cc(ncn2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238894	COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4csnn4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238896	O=C(N1CCC2(CC1)CCN(CC2)c3ccc(cc3)c4ccccc4)c5ccncc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238897	CN(C)c1ncc2N=C(C(=O)N(C)c2n1)c3cccs3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238899	COc1ccccc1c2cc(NCc3cccs3)ncn2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4238901	COc1ccc(Oc2ncc3N=C(C)C(=O)N(CCc4ccccc4)c3n2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238902	N#Cc1ccccc1c2ccc3ncnc(NCc4cccnc4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238905	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CC2)CCN(CC3)c4ncccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238907	Fc1ccc(cc1)C2=Nc3cncnc3N(Cc4ccccc4)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238908	COc1ccc(cc1)C(=O)N2CCC3(CCCN(Cc4nccs4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238909	Fc1ccc(Nc2nc(nc3ccccc23)c4cccnc4)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4238912	Cc1cnc(CNc2ncnc3ccc(cc23)c4ccccc4Cl)cn1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238913	O=C(N1CCC2(CC1)CCN(CC2)c3ccccc3)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238914	O=C1N(CCc2ccccc2)c3nc(ncc3N=C1c4cccs4)N5CCOCC5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238918	Fc1cc(F)cc(c1)C2=Nc3cnc(nc3N(C[C@H]4CCCO4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238921	Cc1cccc(CNc2ncnc3ccc(cc23)c4ccc5OCOc5c4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238924	Clc1ccc(cc1)C2=Nc3cnc(nc3N(C[C@H]4CCCO4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238925	COc1cccc(c1)c2cncnc2N(C)Cc3occc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238926	COc1ccc(CNc2ncnc3ccc(cc23)c4cccc(c4)C#N)c(OC)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238927	Cn1cccc1C(=O)N2CCC3(CC2)CN(C3)c4ccccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238935	COc1ccc(cc1)C2=Nc3cnc(OC)nc3N(C2=O)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238936	O=C1N(C2CC2)c3nc(ncc3N=C1c4ccccc4)N5CCOCC5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238938	COC(=O)N1CCC2(CCN(CC(C)C)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238940	Fc1ccc(cc1F)C2=Nc3cncnc3N(Cc4ccccc4Cl)C2=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4238942	Fc1cccc(c1)C(=O)N2CCC3(CC2)CN(Cc4ccccc4)C3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238944	COc1cccc(Nc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4cccs4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238945	CC(C)NC(=O)N1CCCC2(CCN(CC2)C(=O)c3cccc(F)c3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238949	O=C(Nc1ccccc1)N2CC[C@@]3(CCCN(C3)C(=O)c4occc4)C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238952	CN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238956	COc1ccc(cc1)C2=Nc3cnc(Nc4ccccc4)nc3N(C[C@H]5CCCO5)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238958	COc1ccc(CNc2ccnc(n2)c3ccc(cc3)N(C)C)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238963	Clc1ccc(cc1)C2=Nc3cnc(OCc4ccccc4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238966	CN1CCN(CC1)c2ncncc2c3ccccc3Cl	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4238967	Fc1cccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4csnn4)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238968	CC(C)CN1CCCC2(CCN(CC2)C(=O)c3csnn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238969	O=C(N1CCC2(CCN(Cc3nccs3)CC2)CC1)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238972	COc1ccc(CNc2ncncc2c3ccccc3C)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238973	CN(C)C(=O)c1ccc(cc1)c2nc(NCCNC(=O)C)c3ccccc3n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238980	COc1ccccc1CNc2ncnc3ccc(cc23)c4ccc(cc4)N(C)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4238983	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCN(Cc4nccs4)CC3)CC2	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238989	COCCNc1cc(ncn1)c2c(C)onc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4238992	COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4238995	C1Oc2ccc(cc2O1)c3nccc(n3)n4ccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4238996	Cc1cnc(CNc2nc(nc3ccccc23)c4cccnc4)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4238997	COCCN1C(=O)C=Nc2cnc(nc12)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239000	Cn1cc(C2=Nc3cncnc3N(Cc4ccc(F)cc4)C2=O)c5ccccc15	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239001	COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239004	COc1ccc(Oc2ncc3N=CC(=O)N(CCc4ccccc4)c3n2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239008	COCCN1C(=O)C=Nc2cnc(Nc3ccccc3)nc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239009	COc1cccc(Nc2ncc3N=C(C(=O)N(C[C@H]4CCCO4)c3n2)c5cc(F)cc(F)c5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239012	O=C1N(c2ccccc2)c3nc(ncc3N=C1c4ccccc4)N5CCNCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239016	O=S(=O)(N1CCC2(CCN(CC2)c3ncccn3)CC1)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239017	Fc1ccc(Nc2nc(nc3ccccc23)c4cocc4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239018	COc1ccc(CNc2nc(nc3ccccc23)c4cccc(c4)C#N)c(OC)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239020	Cn1cccc1C(=O)N2CCC3(CCCN(C3)C(=O)Nc4cccc(F)c4)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239021	COCC(=O)N1CCC[C@@]2(CCN(C2)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239022	COCCN1C(=O)C(=Nc2cnc(nc12)N(C)C)c3ccc(Cl)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239023	COC(=O)N1CCC2(CCN(Cc3ccccc3)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239024	O=C(Oc1ccccc1)N2CCC3(CCN(Cc4nccs4)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239028	COc1cccc(Nc2ncc3N=C(C(=O)N(C[C@H]4CCCO4)c3n2)c5cn(C)c6ccccc56)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239029	COCCN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)c4ccc(OC)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239032	COc1ccccc1CNc2nc(nc3ccccc23)c4cocc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239033	CC1=Nc2cnc(Nc3ccccc3)nc2N(C4CC4)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239035	FC(F)(F)c1cc(CN2CC[C@@]3(CCCN(C3)C(=O)c4cnccn4)C2)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239038	CN(C)c1ncc2N=C(C)C(=O)N(c3ccccc3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239040	COc1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4ccc(Cl)cc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239042	O=C(N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239043	Fc1cc(F)cc(c1)C2=Nc3cnc(nc3N(Cc4cccs4)C2=O)N5CCOCC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239045	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4cnccn4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239046	CC(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3cccc(c3)C#N)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239048	Fc1cccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239052	COc1ccc2[nH]cc(CCNc3ccnc(n3)c4ccc5OCOc5c4)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239055	CCNc1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239057	CN(C)c1ncc2N=C(C(=O)N(C3CC3)c2n1)c4cccs4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239058	CCNc1ncc2N=C(C(=O)N(c3ccc(OC)cc3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239059	CN1CCN(CC1)c2ncc3N=C(C(=O)N(C[C@H]4CCCO4)c3n2)c5cn(C)c6ccccc56	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239061	COc1ccc(NC(=O)N2CC3(CCN(CC3)S(=O)(=O)C)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239063	COc1ccccc1CN2CC[C@@]3(CCCN(C3)C(=O)c4c(C)onc4C)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239066	COc1ccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4cccn4C)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239067	O=C(N1CCC2(CC1)CCN(CC2)c3ncccn3)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239068	Cn1cccc1C(=O)N2CCC3(CCN(CC3)C(=O)Nc4ccccc4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239069	Cc1onc(C)c1C(=O)N2CCC3(CCCN(C3)C(c4ccccc4)c5ccccc5)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239070	Fc1cccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4csnn4)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239071	COc1ccc(cc1)C(=O)N2CCC3(CCCN(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239072	CCNc1ncc2N=C(CCc3ccccc3)C(=O)N(C)c2n1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4239077	Clc1ccccc1c2ccc3ncnc(NCc4cccnc4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239078	COCCN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)c4cccc(c4)C#N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239080	N#Cc1cccc(c1)c2ccc3ncnc(N4CCNCC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239081	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5cccc(c5)C#N)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239084	O=S(=O)(N1CCC2(CC1)CN(C2)c3ccncc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239085	C(Nc1ncnc2ccc(cc12)c3ccc4OCOc4c3)c5ccccc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239086	COc1ccc(cc1)C(=O)N2CCC3(CCCN(C3)c4ccc(cc4)c5ccccc5)CC2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239088	Cn1cccc1C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239089	CN(C)Cc1ccccc1c2nccc(NCc3cccs3)n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239090	CN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239091	CNc1nc(nc2ccccc12)c3c(C)onc3C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239092	Cc1ccccc1c2nc(NCc3cccs3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239094	O=C(Nc1ccccc1)N2CC[C@@]3(CCCN(C3)C(=O)c4cnccn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239095	COc1cccc(c1)c2nccc(NCc3cnc(C)cn3)n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239096	O=C1N(C[C@H]2CCCO2)c3nc(ncc3N=C1c4ccccc4)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239097	COC(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3cccc(c3)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239099	O=C(N1CCC2(CCN(CC2)C(c3ccccc3)c4ccccc4)CC1)c5cnccn5	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239100	COc1ncc2N=C(C)C(=O)N(C3CC3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239103	COc1cccc(c1)c2ccc3ncnc(NCc4ccccc4OC)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239107	CCNc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239108	COc1ccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4ccncc4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239110	COc1cccc(CN2C(=O)C(=Nc3cnc(OC)nc23)c4cccc(c4)C#N)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239111	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCCN(C3)c4ccccc4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239113	COc1ccc(cc1)N2C(=O)C(=Nc3cncnc23)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239117	COc1ccc2[nH]cc(CCNc3nc(nc4ccccc34)c5cccc(NS(=O)(=O)C)c5)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239120	CCNc1ncc2N=C(C(=O)N(C)c2n1)c3cccs3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239121	COCCN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239122	COc1cccc(CN2C(=O)C(=Nc3cncnc23)c4ccc(Cl)cc4)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239125	COCC(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3cccc(F)c3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239127	O=C1N(CCC#N)c2nc(Nc3ccccc3)ncc2N=C1c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239128	COc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3cccs3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239130	COc1cccc(c1)c2nccc(n2)N(C)Cc3occc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239131	CN1CCCC2(CCN(CC2)C(=O)c3cccn3C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239132	CN(C)c1ccc(cc1)c2cncnc2Nc3ccc(F)cc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239133	COCCN1C(=O)C(=Nc2cncnc12)c3cccc(Cl)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239134	FC(F)(F)c1ccccc1c2nc(NCc3cccnc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239135	C1CN(CCO1)c2nc(nc3ccccc23)c4cocc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239137	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239138	CN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239139	O=C(N1CCC2(CCCN(C2)c3ccccc3)CC1)c4ccncc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239140	Clc1cccc(Oc2ncc3N=C(C(=O)N(C4CC4)c3n2)c5cccs5)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239142	Clc1cccc(Oc2ncc3N=C(C(=O)N(C4CC4)c3n2)c5cccc(c5)C#N)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239148	COc1ccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4ccc(OC)cc4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239149	CC(=O)NCCNc1nc(nc2ccccc12)c3ccccc3C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239151	CN(C)c1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239152	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239153	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N(C)C)c4ccc(F)cc4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239155	COc1ccccc1c2nc(NCCc3cnc[nH]3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239158	COc1ccccc1CNc2ncnc3ccc(cc23)c4ccccc4C#N	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239159	COc1cccc(c1)c2cc(NCCc3c[nH]c4ccc(OC)cc34)ncn2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239160	Cn1cc(C2=Nc3cncnc3N(Cc4ccccc4Cl)C2=O)c5ccccc15	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239161	COc1ccc(CNc2nc(nc3ccccc23)c4ccccc4OC)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239163	CCNc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239164	Fc1cccc(c1)C(=O)N2CCC3(CCN(Cc4nccs4)CC3)CC2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239167	CN(C)C(=O)c1ccc(cc1)c2nc(Nc3ccncc3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239171	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N(C)C)c4cc(F)cc(F)c4)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239173	COc1cccc(Nc2ncc3N=C(C(=O)N(Cc4cccs4)c3n2)c5cccs5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239176	COc1ccc(cc1)C(=O)N2CCC3(CC2)CN(C3)c4cccc(c4)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239177	N#Cc1cccc(c1)c2nc(Nc3ccncc3)c4ccccc4n2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239181	Cn1cccc1C(=O)N2CCC3(CCCN(C3)C(=O)Nc4ccccc4)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239182	CN1CC[C@@]2(CCCN(C2)C(=O)c3cccn3C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239183	COc1cccc(CN2C(=O)C(=Nc3cncnc23)c4cccs4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239184	Fc1ccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5cc(F)cc(F)c5)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239186	CN1CCCC2(CCN(CC2)C(=O)c3csnn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239187	C1CN(CCN1)c2nc(nc3ccccc23)c4cocc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239194	CC(C)CN1CC2(CCN(CC2)C(=O)c3csnn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239195	CN(C)c1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4cc(F)cc(F)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239197	COc1ncc2N=CC(=O)N(Cc3cccs3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239198	O=C1N(c2ccccc2)c3nc(ncc3N=C1c4cccs4)N5CCOCC5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239204	COCCN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)c4ccc(F)cc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239206	O=C1C=Nc2cnc(nc2N1CCC#N)N3CCOCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239207	Fc1cccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4cnccn4)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239215	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(C3)c4ccccn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239216	C1CC2(CCN1)CCN(CC2)c3ncccn3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239217	Fc1cccc(c1)C(=O)N2CCC3(CCN(CC3)C(=O)Nc4ccccc4)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239218	CNc1nc(nc2ccccc12)c3ccc4OCOc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239219	CC(=O)NCCNc1ncnc2ccc(cc12)c3ccccc3C#N	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239221	CCNc1ncc2N=C(C)C(=O)N(Cc3cccs3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239222	COc1cccc(c1)c2cc(NCc3ccc(OC)cc3OC)ncn2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239223	Cc1onc(C)c1C(=O)N2CCC3(CCCN(C3)c4ncccn4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239225	COc1ccc(cc1)C2=Nc3cnc(nc3N(Cc4ccc(F)cc4)C2=O)N5CCNCC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239226	COCC(=O)N1CCC2(CC1)CN(C2)C(c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239228	Fc1cccc(c1)C(=O)N2CCC3(CC2)CCN(CC3)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239232	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4ccc(OC)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239233	COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4cnccn4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239234	Fc1cc(F)cc(c1)C2=Nc3cnc(Oc4ccccc4)nc3N(C[C@H]5CCCO5)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239235	O=C1N(C[C@H]2CCCO2)c3nc(Nc4ccccc4)ncc3N=C1c5cccs5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239236	CC(=O)N1CCC2(CC1)CCN(CC2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239237	C(Nc1cc(ncn1)c2cocc2)c3cccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239238	Cc1cccc(CNc2ncnc3ccc(cc23)c4cocc4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239240	CN(C)Cc1ccccc1c2nccc(NCc3cnc(C)cn3)n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239241	CN(C)c1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4ccc(F)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239242	COCC(=O)N1CCC2(CCCN(C2)C(=O)Nc3cccc(c3)C#N)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239244	Fc1cccc(c1)C(=O)N2CCC3(CC2)CN(C3)c4ncccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239245	COCCN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239248	COc1ccc2[nH]cc(CCNc3cc(ncn3)c4ccccc4C)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239251	COc1ccccc1c2nc(NC3CC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239252	CCNc1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239253	COc1ccc(cc1)C2=Nc3cnc(Nc4ccccc4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239255	O=C(Nc1cccc(c1)C#N)N2CCCC3(CCN(CC3)C(=O)c4csnn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239262	COC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239265	O=C(N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239268	CC(=O)N1CCC2(CCCN(C2)c3ccccc3)CC1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239269	Fc1cccc(c1)C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4cccc(c4)C#N)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239270	Cc1cccc(CNc2cc(ncn2)c3cccnc3)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239272	COc1ccc(cc1)C2=Nc3cnc(nc3N(C2=O)c4ccccc4)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239273	CN(C)c1ccc(cc1)c2nccc(Nc3ccc(F)cc3)n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239275	CN(C)Cc1ccccc1c2ccc3ncnc(NC4CCNCC4)c3c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239276	COCC(=O)N1CCC2(CC1)CN(C2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239277	COCC(=O)N1CCC[C@@]2(CCN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239280	Cc1cccc(CNc2ncnc3ccc(cc23)c4cccc(c4)C#N)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239281	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239283	COc1ccc(cc1)C2=Nc3cnc(Nc4cccc(OC)c4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239285	Cc1cccc(CNc2cc(ncn2)c3cocc3)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239287	COc1cccc(Nc2ncc3N=C(C)C(=O)N(CCC#N)c3n2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239288	CCNc1ncc2N=C(C(=O)N(c3ccc(OC)cc3)c2n1)c4ccc(OC)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239289	CC(C)CN1CCC2(CC1)CCN(CC2)C(=O)c3occc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239290	COC(=O)N1CCC2(CCCN(C)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239291	CN1CCCC2(CCN(CC2)C(=O)c3occc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239293	Cc1onc(C)c1c2nccc(Nc3ccc(F)cc3)n2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239294	Fc1ccc(cc1F)C2=Nc3cncnc3N(C4CC4)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239296	CC(=O)NCCNc1ncncc1c2ccccc2C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239301	COc1ccc(CNc2nc(nc3ccccc23)c4c(C)onc4C)c(OC)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239304	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)c3cccc(F)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239305	COCC(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4239306	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4csnn4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239307	O=C(N1CCC2(CC1)CN(C2)c3ccc(cc3)c4ccccc4)c5ccncc5	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239310	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(C)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239311	COc1ncc2N=C(C(=O)N(C)c2n1)c3cc(F)cc(F)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239312	COCCN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)c4ccc(Cl)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239313	COc1ccc(CNc2cc(ncn2)c3ccccc3OC)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239315	COc1ccc(cc1)N2C(=O)C(=Nc3cncnc23)c4ccc(F)c(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239317	COc1cccc(CN2C(=O)C(=Nc3cnc(OC)nc23)c4cccs4)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239318	Fc1cccc(c1)C(=O)N2CCC3(CCN(Cc4ccccc4)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239321	COc1ccccc1CN2CCC3(CC2)CCN(CC3)S(=O)(=O)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239323	COc1ccccc1CNc2ccnc(n2)c3ccc4OCOc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239324	O=C(N1CCC2(CCN(Cc3ccc(cc3)C#N)CC2)CC1)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239328	COc1ccc(Oc2ncc3N=C(C(=O)N(Cc4cccs4)c3n2)c5cccs5)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239329	CS(=O)(=O)N1CCC2(CC1)CN(C2)c3cccc(c3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239330	Cc1cccc(CNc2nc(nc3ccccc23)c4c(C)onc4C)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239332	COc1cccc(c1)c2nc(N(C)Cc3occc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239333	CN(C)c1ccc(cc1)c2cncnc2NCCc3cnc[nH]3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239336	COc1ccc(Oc2ncc3N=C(C(=O)N(C)c3n2)c4cccs4)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239337	COc1ccc(CNc2ncnc3ccc(cc23)c4ccccc4C#N)c(OC)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239338	CC(C)CN1CC2(CCN(CC2)C(=O)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239342	Fc1ccc(cc1)C2=Nc3cnc(Nc4ccccc4)nc3N(Cc5cccs5)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239343	CN(Cc1occc1)c2nc(nc3ccccc23)c4ccccc4Cl	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4239348	COc1ccccc1c2nc(N(C)Cc3occc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239350	COc1ccc(cc1)C2=Nc3cnc(nc3N(CCc4ccccc4)C2=O)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239351	CCNc1ncc2N=C(CCc3ccccc3)C(=O)N(C4CC4)c2n1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239352	COCCNc1ncncc1c2c(C)onc2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239355	Cc1onc(C)c1c2ccc3ncnc(NCc4cccs4)c3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239356	CCNc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239357	Cc1ccccc1c2ccc3ncnc(NCc4cccs4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239358	CN(C)Cc1ccccc1c2cc(NCCNC(=O)C)ncn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239360	Fc1ccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)CCc5ccccc5)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239362	COc1ccccc1c2nccc(Nc3ccc(F)cc3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239363	CCNc1ncc2N=CC(=O)N(Cc3cccc(OC)c3)c2n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239365	Fc1ccc(cc1)C2=Nc3cnc(Oc4cccc(Cl)c4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239367	COc1cccc(Nc2ncc3N=C(C(=O)N(C4CC4)c3n2)c5ccc(Cl)cc5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239368	COc1ccc2[nH]cc(CCNc3ncnc4ccc(cc34)c5ccccc5OC)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239369	COc1ccc(CNc2ncnc3ccc(cc23)c4ccccc4OC)c(OC)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239370	Fc1ccc(cc1)C2=Nc3cnc(Nc4ccccc4)nc3N(C[C@H]5CCCO5)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239374	CCNc1ncc2N=C(C(=O)N(Cc3cccs3)c2n1)c4ccc(OC)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239375	COc1ccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4cccc(F)c4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239377	COc1cccc(CN2C(=O)C(=Nc3cncnc23)c4ccccc4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239381	Fc1cc(F)cc(c1)C2=Nc3cncnc3N(Cc4ccccc4)C2=O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239384	CN1CCN(CC1)c2ncc3N=C(C(=O)N(C)c3n2)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239385	CN(C)c1ncc2N=C(CCc3ccccc3)C(=O)N(CCc4ccccc4)c2n1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239388	COCCN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)c4cccs4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239390	COc1ccc(cc1)C2=Nc3cnc(Oc4cccc(Cl)c4)nc3N(C[C@H]5CCCO5)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239393	COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4c(C)onc4C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239394	COc1cccc(c1)c2cncnc2NCc3ccc(OC)cc3OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239396	COc1cccc(Nc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4cc(F)cc(F)c4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239397	CS(=O)(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239398	Clc1cccc(c1)C2=Nc3cncnc3N(C4CC4)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239399	CCNc1ncc2N=C(C(=O)N(Cc3cccc(OC)c3)c2n1)c4ccc(Cl)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239401	O=C(N1CCC[C@@]2(CCN(C2)c3ccncc3)C1)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239402	Cc1onc(C)c1C(=O)N2CCC3(CCN(Cc4ccc(cc4)C#N)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239403	CC(C)CN1CC[C@@]2(CCCN(C2)C(=O)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239405	COc1ccc(cc1)C2=Nc3cnc(nc3N(Cc4ccc(F)cc4)C2=O)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239407	Fc1cccc(c1)C(=O)N2CCC3(CC2)CN(C3)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239408	CC1=Nc2cnc(Nc3ccccc3)nc2N(CCc4ccccc4)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239411	C(Nc1ncnc2ccc(cc12)c3cccnc3)c4cccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239412	CN(C)c1ccc(cc1)c2nccc(NCc3cnc(C)cn3)n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239413	CN(C)c1nc(nc2ccccc12)c3ccccc3C	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4239414	CN(C)c1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239416	Clc1ccc(cc1)C2=Nc3cnc(Oc4ccccc4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239419	Cc1onc(C)c1C(=O)N2CCC3(CC2)CCN(CC3)c4ncccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239421	COC(=O)N1CCC2(CC1)CN(C2)c3ccccc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239422	COc1cccc(Nc2ncc3N=C(CCc4ccccc4)C(=O)N(C)c3n2)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239427	CS(=O)(=O)Nc1cccc(c1)c2nc(c3ccccc3n2)n4ccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239433	COc1ccc(cc1)C2=Nc3cnc(nc3N(C[C@H]4CCCO4)C2=O)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239437	O=C1C=Nc2cnc(Nc3ccccc3)nc2N1CCC#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239440	COc1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239447	CN(C)c1ccc(cc1)c2ccc3ncnc(c3c2)n4ccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239448	Fc1ccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5cccc(c5)C#N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239449	Fc1cc(F)cc(c1)C2=Nc3cnc(Oc4ccccc4)nc3N(C5CC5)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239453	COc1ccc(Oc2ncc3N=C(C(=O)N(C)c3n2)c4cn(C)c5ccccc45)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239458	COc1cccc(CN2C(=O)C=Nc3cnc(nc23)N(C)C)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239459	CN(C)c1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239461	COc1ccccc1CNc2ncncc2c3ccccc3OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239462	Cc1ccccc1c2ccc3ncnc(NCCN4CCOCC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239463	COc1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239466	Cc1onc(C)c1c2ccc3ncnc(NC4CC4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239467	CCNc1ncc2N=C(C(=O)N(Cc3cccs3)c2n1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239468	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCCN(C3)C(=O)Nc4cccc(c4)C#N)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239470	COc1ccccc1CN2CCCC3(CCN(CC3)C(=O)c4cccn4C)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239473	CN1CCN(CC1)c2ccnc(n2)c3cccnc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239474	CC1=Nc2cnc(Oc3ccccc3)nc2N(CCc4ccccc4)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239475	Cn1cccc1C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4)C3)C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239476	CC(C)CN1CC[C@@]2(CCCN(C2)C(=O)c3cccc(F)c3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239477	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)C(=O)c3cccc(F)c3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239478	COc1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4cc(F)cc(F)c4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239479	Cn1cc(C2=Nc3cnc(Oc4ccccc4)nc3N(CCC#N)C2=O)c5ccccc15	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239480	C1Oc2ccc(cc2O1)c3nc(Nc4ccncc4)c5ccccc5n3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239486	COc1ccc(CNc2ncncc2c3cccc(c3)C#N)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239487	Cc1onc(C)c1C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239489	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(OC)nc23)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239490	C(Nc1ccnc(n1)c2cccnc2)c3cccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239492	COc1ccccc1CNc2nc(nc3ccccc23)c4cccc(NS(=O)(=O)C)c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239494	CN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239497	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCCN(Cc4ccccc4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239498	Fc1ccc(cc1)C2=Nc3cnc(nc3N(C[C@H]4CCCO4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239499	Fc1cc(F)cc(c1)C2=Nc3cnc(Oc4ccccc4)nc3N(CCC#N)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239500	O=C1N(Cc2cccs2)c3nc(Oc4ccccc4)ncc3N=C1c5cccs5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239501	CC(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239503	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5cc(F)cc(F)c5)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239504	Fc1cccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4ccncc4)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239506	CC(=O)N1CCC2(CC1)CCN(CC2)C(=O)Nc3cccc(c3)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239507	CNc1ccnc(n1)c2cccc(NS(=O)(=O)C)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239508	COc1ccccc1CN2CCC3(CC2)CCN(CC3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239511	COc1ccc(cc1)C(=O)N2CCC3(CC2)CCN(CC3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239512	Clc1cccc(Oc2ncc3N=C(C(=O)N(C[C@H]4CCCO4)c3n2)c5ccccc5)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239514	COc1ccc(cc1)C2=Nc3cnc(nc3N(Cc4cccc(OC)c4)C2=O)N5CCOCC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239515	COC(=O)N1CCC2(CCCN(C2)c3ccncc3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239516	N#Cc1ccccc1c2ccc3ncnc(NCc4ccccc4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239522	O=C(Oc1ccccc1)N2CCC3(CCCN(Cc4ccccc4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239525	O=S(=O)(N1CCC2(CCCN(C2)c3cccc(c3)c4ccccc4)CC1)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239526	COc1cccc(c1)c2nc(N3CCNCC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239528	Clc1ccccc1c2nc(c3ccccc3n2)n4ccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239529	Fc1cccc(c1)C(=O)N2CCC3(CC2)CN(C3)C(c4ccccc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239530	COC(=O)N1CCC2(CC1)CCN(CC2)c3ncccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239534	O=C(Nc1cccc(c1)C#N)N2CC[C@@]3(CCCN(C3)C(=O)c4csnn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239536	COCC(=O)N1CCC2(CC1)CN(Cc3ccc(cc3)C#N)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239537	Cc1cccc(CNc2ncnc3ccc(cc23)c4c(C)onc4C)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239538	CN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239540	COc1ccc(CNc2ncnc3ccc(cc23)c4cocc4)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239543	COc1cccc(Nc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4ccc(F)cc4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239545	COc1ccccc1CN2CCCC3(CCN(CC3)S(=O)(=O)c4ccccc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239546	CCNc1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4ccc(OC)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239547	CC(=O)N1CCC2(CCCN(C2)c3ccncc3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239555	COCCN1C(=O)C(=Nc2cnc(nc12)N(C)C)c3cccs3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239556	Clc1cccc(c1)C2=Nc3cncnc3N(C2=O)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239558	CN(C)c1ncnc2ccc(cc12)c3ccccc3C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239559	COc1ccc(CNc2ncncc2c3ccccc3Cl)c(OC)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239563	CN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239565	COc1cccc(Nc2ncc3N=CC(=O)N(Cc4cccs4)c3n2)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239566	COc1ccc2[nH]cc(CCNc3nc(nc4ccccc34)c5cccnc5)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239569	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCNCC3)c4ccc(Cl)cc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239570	CC1=Nc2cnc(Nc3ccccc3)nc2N(CCC#N)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239573	Cc1cccc(CNc2nc(nc3ccccc23)c4cocc4)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239575	COc1ccc(Oc2ncc3N=C(C(=O)N(Cc4cccc(OC)c4)c3n2)c5cccs5)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239576	COCC(=O)N1CCC2(CCN(CC2)C(c3ccccc3)c4ccccc4)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239577	CCNc1ncc2N=C(C(=O)N(C)c2n1)c3cc(F)cc(F)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239578	O=S(=O)(N1CCC2(CCN(CC2)c3ccc(cc3)c4ccccc4)CC1)c5ccccc5	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239579	Cc1ccccc1c2cncnc2NCc3cccs3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239580	COc1cccc(CN2C(=O)C(=Nc3cncnc23)c4cn(C)c5ccccc45)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239583	O=C(Nc1cccc(c1)C#N)N2CC[C@@]3(CCCN(C3)C(=O)c4occc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239585	O=C(Nc1cccc(c1)C#N)N2CC[C@@]3(CCCN(C3)C(=O)c4cnccn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239588	COc1ccccc1CN2CC3(CCN(CC3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239589	COCCN1C(=O)C(=Nc2cnc(Nc3cccc(OC)c3)nc12)CCc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239590	Cc1ccccc1c2cc(ncn2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239592	Clc1cccc(Oc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4ccccc4)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239593	COc1ccc2[nH]cc(CCNc3ccnc(n3)c4ccccc4C)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239595	O=C(Nc1ccccc1)N2CC[C@@]3(CCCNC3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239598	CN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239599	CN(C)c1ncc2N=C(C(=O)N(CCC#N)c2n1)c3cc(F)cc(F)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239601	O=C(Oc1ccccc1)N2CCC3(CC2)CN(C3)c4ccncc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239602	Fc1ccc(cc1)C2=Nc3cnc(nc3N(CCC#N)C2=O)N4CCNCC4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239603	Cc1cnc(CNc2cc(ncn2)c3ccc4OCOc4c3)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239604	C(Nc1cc(ncn1)c2cocc2)c3cccs3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4239607	CC1=Nc2cnc(Nc3ccccc3)nc2N(Cc4cccs4)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239611	Cn1cccc1C(=O)N2CCC3(CCN(CC3)C(=O)Nc4cccc(F)c4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239614	Fc1cccc(c1)C2=Nc3cncnc3N(Cc4ccccc4Cl)C2=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239616	C1CN(CCN1)c2nc(nc3ccccc23)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239617	COc1cccc(Nc2ncc3N=C(CCc4ccccc4)C(=O)N(C[C@H]5CCCO5)c3n2)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239620	COc1ccc2[nH]cc(CCNc3ccnc(n3)c4cccc(NS(=O)(=O)C)c4)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239622	Cn1cc(C2=Nc3cnc(Oc4cccc(Cl)c4)nc3N(CCC#N)C2=O)c5ccccc15	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239623	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CC2)CN(C3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239624	O=C1N(CCC#N)c2nc(Nc3ccccc3)ncc2N=C1CCc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239626	COc1ccc(cc1)C2=Nc3cnc(OC)nc3N(Cc4cccc(OC)c4)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239628	Cc1onc(C)c1c2nc(Nc3ccccc3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239629	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)c3cnccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239630	CCNc1ncc2N=C(CCc3ccccc3)C(=O)N(Cc4ccc(F)cc4)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239632	COc1ccccc1CNc2ncnc3ccc(cc23)c4cocc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239633	COc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239635	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CC2)CCN(CC3)c4ccccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239637	O=S(=O)(N1CCC2(CCCN(Cc3nccs3)C2)CC1)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239638	O=C(N1CCC2(CCCN(C2)C(c3ccccc3)c4ccccc4)CC1)c5ccncc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239641	CN(C)C(=O)c1ccc(cc1)c2nc(Nc3ccccc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239642	CN1CCN(CC1)c2ncc3N=C(C(=O)N(c4ccccc4)c3n2)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239644	Cc1cnc(CNc2ncncc2c3ccccc3C#N)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239645	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(Cc4ccc(cc4)C#N)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239646	COc1cccc(c1)c2ccc3ncnc(Nc4ccccc4)c3c2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239647	CN(C)C(=O)c1ccc(cc1)c2cncnc2N3CCNCC3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239648	O=C(N1CCC2(CC1)CN(C2)c3cccc(c3)c4ccccc4)c5occc5	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239649	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC[C@@]3(CCN(C3)c4ccncc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239651	COc1ccc(NC(=O)N2CCCC3(CCNCC3)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239653	C(N1CCC2(CCNCC2)CC1)c3nccs3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239656	Clc1ccc(cc1)C2=Nc3cnc(Nc4ccccc4)nc3N(C5CC5)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239658	CC(C)NC(=O)N1CCCC2(CCN(CC2)C(=O)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239659	COCCN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)c4ccc(OC)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239661	CS(=O)(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3cccc(c3)C#N)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239662	CS(=O)(=O)Nc1cccc(c1)c2nc(N3CCOCC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239663	COc1ccc(Oc2ncc3N=C(C(=O)N(c4ccccc4)c3n2)c5cccs5)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239665	COc1cccc(CN2C(=O)C(=Nc3cnc(OC)nc23)c4ccc(Cl)cc4)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239667	COc1cccc(c1)c2nccc(NCc3cccc(C)c3)n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239668	CN1CCN(CC1)c2ncc3N=C(C)C(=O)N(c4ccccc4)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239670	COCC(=O)N1CCC2(CCCN(C2)C(c3ccccc3)c4ccccc4)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239671	Cc1onc(C)c1c2cncnc2NC3CC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239675	O=C(Oc1ccccc1)N2CCC3(CCCN(Cc4nccs4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239676	O=C1C=Nc2cnc(nc2N1C3CC3)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239677	Cc1cccc(CNc2ncncc2c3ccccc3Cl)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239678	COc1ccc(cc1)C(=O)N2CCC3(CCN(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239681	COc1cccc(CN2C(=O)C=Nc3cnc(Nc4ccccc4)nc23)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239682	CC(=O)N1CCC[C@@]2(CCN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239685	COc1ccccc1CNc2ccnc(n2)c3cocc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239687	Cn1cc(C2=Nc3cnc(nc3N(C4CC4)C2=O)N5CCOCC5)c6ccccc16	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239689	COc1ccccc1c2ccc3ncnc(N(C)Cc4occc4)c3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239693	CN(C)c1ncc2N=C(C(=O)N(Cc3cccs3)c2n1)c4ccccc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239700	COc1ccccc1CN2CC[C@@]3(CCCN(C3)C(=O)c4cccc(F)c4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239701	COCCNc1ncnc2ccc(cc12)c3ccccc3C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239702	COc1ccc(Oc2ncc3N=C(C(=O)N(C4CC4)c3n2)c5ccc(Cl)cc5)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239703	COCC(=O)N1CCC2(CCCN(C2)c3ccncc3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239707	O=C(N1CCC2(CC1)CN(C2)c3ccccn3)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239708	CS(=O)(=O)N1CCC2(CCN(CC2)C(=O)Nc3cccc(F)c3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239711	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCN(Cc4ccccc4)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239712	O=C1N(Cc2cccs2)c3nc(Nc4ccccc4)ncc3N=C1c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239713	COCCN1C(=O)C(=Nc2cnc(Oc3ccc(OC)cc3)nc12)c4ccc(F)cc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239714	CN(Cc1occc1)c2ncnc3ccc(cc23)c4ccccc4C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239715	COc1cccc(c1)c2ccc3ncnc(N(C)C)c3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239718	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239719	CC(C)CN1CCC2(CC1)CCN(CC2)C(=O)c3cnccn3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239720	COCCNc1ncnc2ccc(cc12)c3cccc(NS(=O)(=O)C)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239721	Cn1cccc1C(=O)N2CCC3(CC2)CN(C3)C(=O)Nc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239724	Fc1cccc(c1)C(=O)N2CCC[C@@]3(CCN(C3)c4ccncc4)C2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239725	COc1ccccc1CCN2C(=O)C(=Nc3cncnc23)c4cn(C)c5ccccc45	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239726	COCC(=O)N1CCC2(CCCN(C2)C(=O)Nc3ccccc3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239727	Clc1cccc(Oc2ncc3N=C(CCc4ccccc4)C(=O)N(CCC#N)c3n2)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239728	N#Cc1cccc(c1)c2nc(NCc3ccccc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4239730	O=C1N(C2CC2)c3nc(Oc4ccccc4)ncc3N=C1CCc5ccccc5	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239734	CN(C)c1ncnc2ccc(cc12)c3ccccc3C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239735	COCCNc1nc(nc2ccccc12)c3cocc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239743	C(Nc1ncnc2ccc(cc12)c3cocc3)c4cccs4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239749	COCCN1C(=O)C(=Nc2cnc(OC)nc12)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239752	O=C(N1CCC2(CC1)CCN(CC2)c3ccncc3)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239754	COCC(=O)N1CCC[C@@]2(CCN(C2)c3ccccn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239755	CCNc1ncc2N=C(C(=O)N(c3ccc(OC)cc3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239759	O=C1N(Cc2ccccc2)c3ncncc3N=C1c4cccs4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239762	COCC(=O)N1CCC2(CC1)CCN(CC2)C(=O)Nc3cccc(c3)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239764	CN1CCN(CC1)c2ncc3N=CC(=O)N(Cc4cccs4)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239769	Fc1cc(F)cc(c1)C2=Nc3cnc(Nc4ccccc4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239773	CN(C)c1ncnc2ccc(cc12)c3ccc4OCOc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239774	COCCN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239777	N#Cc1cccc(c1)c2nccc(NCc3cccs3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239783	COCC(=O)N1CCC[C@@]2(CCN(Cc3ccc(cc3)C#N)C2)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239784	O=C(N1CCC2(CC1)CN(C2)c3ncccn3)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239787	COC(=O)N1CCC2(CCCN(C2)c3ncccn3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239788	COCCN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)c4ccc(OC)cc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239790	Cc1onc(C)c1c2nccc(NCc3cccs3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239794	COc1ccccc1CNc2nc(nc3ccccc23)c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239795	Fc1cccc(c1)C2=Nc3cncnc3N(C4CC4)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239796	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC[C@@]3(CCN(C3)c4ncccn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239797	FC(F)(F)c1ccccc1c2ccc3ncnc(N4CCOCC4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239799	CCNc1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239801	COc1cccc(c1)c2ccc3ncnc(NCCc4c[nH]c5ccc(OC)cc45)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239806	CN(C)C(=O)c1ccc(cc1)c2cncnc2NCCN3CCOCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239813	COCCN1C(=O)C(=Nc2cncnc12)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239814	O=C1C=Nc2cnc(Nc3ccccc3)nc2N1C[C@H]4CCCO4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239816	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4c(C)onc4C)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239818	N#Cc1cccc(c1)c2ccc3ncnc(NCCN4CCOCC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239821	COc1ccc(cc1)C2=Nc3cnc(nc3N(Cc4cccs4)C2=O)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239826	COc1cccc(Nc2ncc3N=C(C)C(=O)N(CCc4ccccc4)c3n2)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239827	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)c3occc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239828	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCCN(Cc4nccs4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239830	CN1CCC2(CC1)CCN(CC2)C(=O)Oc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239832	O=C(N1CCC2(CC1)CN(Cc3ccc(cc3)C#N)C2)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239835	COc1ccc(cc1)C2=Nc3cnc(OC)nc3N(Cc4ccc(F)cc4)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239836	CN1C(=O)C=Nc2cnc(OCc3ccccc3)nc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239838	COC(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239839	COc1ccc2[nH]cc(CCNc3cc(ncn3)c4cocc4)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239840	CN(C)c1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239845	COc1cccc(CN2C(=O)C(=Nc3cnc(Nc4cccc(OC)c4)nc23)c5cccs5)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239849	COCCNc1nc(nc2ccccc12)c3ccccc3Cl	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239850	CN(C)c1ccc(cc1)c2cc(NCc3cccc(C)c3)ncn2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239851	COc1ccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4cnccn4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239853	COC(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3ccc(OC)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239857	Fc1ccc(cc1)C2=Nc3cnc(Oc4ccccc4)nc3N(Cc5cccs5)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239863	CN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239865	COCC(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3cccc(F)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239867	Fc1ccc(CN2C(=O)C(=Nc3cncnc23)c4ccc(F)cc4)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239871	Cn1cccc1C(=O)N2CCC3(CC2)CN(C3)c4ccncc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239874	CC(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239877	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(Nc4cccc(OC)c4)nc23)c5cccs5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239878	Clc1cccc(Oc2ncc3N=C(C(=O)N(C[C@H]4CCCO4)c3n2)c5cccs5)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239880	O=S(=O)(N1CCC2(CCN(Cc3ccc(cc3)C#N)CC2)CC1)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239881	Cc1ccccc1c2nccc(n2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239883	CN1CCCC2(CCN(CC2)C(=O)Oc3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239884	O=C(Oc1ccccc1)N2CCC3(CCCN(C3)c4ccc(cc4)c5ccccc5)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239887	Cc1cccc(CNc2ncnc3ccc(cc23)c4ccccc4C#N)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239888	COc1ccccc1c2cncnc2NCc3cccc(C)c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239889	CC(C)NC(=O)N1CC[C@@]2(CCCN(C2)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239890	COc1ccccc1CNc2nc(nc3ccccc23)c4ccc(cc4)N(C)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239891	C(Nc1ccnc(n1)c2ccc3OCOc3c2)c4cccnc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239892	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(C3)c4ccccc4)C2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239894	C1CC2(CCN1)CN(C2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239895	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CC2)CN(C3)C(=O)Nc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239899	CN(C)c1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239901	COc1cccc(c1)c2nccc(NCc3cccs3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239902	COc1ccccc1CNc2ccnc(n2)c3ccccc3CN(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239903	Cn1cccc1C(=O)N2CCC3(CC2)CN(C3)C(=O)Nc4cccc(c4)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239904	COc1ccc(CNc2nc(nc3ccccc23)c4cccnc4)c(OC)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239905	O=C1N(c2ccccc2)c3nc(ncc3N=C1CCc4ccccc4)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239907	CS(=O)(=O)N1CCC[C@@]2(CCN(C2)c3ncccn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239910	Fc1ccc(cc1)C2=Nc3cnc(OCc4ccccc4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239911	CN(C)C(=O)c1ccc(cc1)c2cc(NCc3cnc(C)cn3)ncn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239914	COc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3cn(C)c4ccccc34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239920	Fc1cc(F)cc(c1)C2=Nc3cnc(nc3N(C2=O)c4ccccc4)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239921	COc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239922	O=C(N1CCC2(CC1)CN(C2)c3ncccn3)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239923	Cc1cnc(CNc2ccnc(n2)c3cccc(c3)C#N)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239924	O=C(N1CCC2(CC1)CN(Cc3ccc(cc3)C#N)C2)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239926	FC(F)(F)c1cc(CN2CCC3(CC2)CCN(CC3)C(=O)c4cnccn4)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239927	COc1ccccc1CNc2ccnc(n2)c3ccc(cc3)N(C)C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239928	C(Nc1nc(nc2ccccc12)c3ccc4OCOc4c3)c5cccnc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239930	COCCNc1nc(nc2ccccc12)c3c(C)onc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239931	Fc1cccc(c1)C(=O)N2CCC3(CCCN(Cc4nccs4)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239932	COc1ccc(cc1)N2C(=O)C=Nc3cnc(Nc4ccccc4)nc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239935	FC(F)(F)c1ccccc1c2nccc(n2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239936	COc1ccccc1CN2CCCC3(CCN(CC3)C(=O)c4occc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239937	CN(C)c1ncc2N=C(CCc3ccccc3)C(=O)N(CCC#N)c2n1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4239939	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239940	COc1ccc2[nH]cc(CCNc3nc(nc4ccccc34)c5cocc5)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239941	C(Nc1ncncc1c2ccc3OCOc3c2)c4cccnc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239942	CN1CCN(CC1)c2ncnc3ccc(cc23)c4ccccc4C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239943	COCC(=O)N1CCC2(CCCN(Cc3ccccc3OC)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239948	COc1ccccc1CN2CCCC3(CCN(CC3)C(=O)Oc4ccccc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239956	COc1ccc(cc1)C2=Nc3cnc(nc3N(C2=O)c4ccccc4)N5CCOCC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239958	CNc1nc(nc2ccccc12)c3ccccc3OC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239960	COc1ccccc1CN2CCCC3(CCN(CC3)C(=O)c4cnccn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239961	O=C1C=Nc2cnc(Nc3ccccc3)nc2N1Cc4cccs4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239967	COCCN1C(=O)C(=Nc2cncnc12)CCc3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4239968	COc1ccc2[nH]cc(CCNc3ncncc3c4ccccc4C(F)(F)F)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239970	CC(C)CN1CC[C@@]2(CCCN(C2)C(=O)c3cnccn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4239971	COc1ccc(cc1)C2=Nc3cncnc3N(C2=O)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239973	CN(C)C(=O)c1ccc(cc1)c2ccc3ncnc(N4CCNCC4)c3c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239974	CN(C)c1ncc2N=C(C(=O)N(CCC#N)c2n1)c3cccs3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239975	N#Cc1cccc(c1)c2cc(NCc3ccccc3)ncn2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239976	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5ccc(F)cc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239977	CC(=O)N1CCC2(CC1)CN(Cc3ccccc3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239978	COc1cccc(c1)c2cncnc2n3ccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239979	COc1cccc(c1)c2ccc3ncnc(NCc4cccnc4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239982	COc1ccc2[nH]cc(CCNc3ncncc3c4ccccc4OC)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4239984	FC(F)(F)c1cc(CN2CCCC3(CCN(CC3)S(=O)(=O)c4ccccc4)C2)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4239988	Cc1ccccc1c2nccc(NCc3cccnc3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4239989	O=C1N(c2ccccc2)c3ncncc3N=C1c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4239990	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(Cc4nccs4)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239994	O=C(Nc1cccc(c1)C#N)N2CC[C@@]3(CCCNC3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239996	CCNc1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4ccc(OC)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4239997	COc1ccc(cc1)C(=O)N2CCC[C@@]3(CCN(Cc4ccncc4)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4239998	Fc1ccc(cc1)C2=Nc3cnc(nc3N(C2=O)c4ccccc4)N5CCNCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240000	COc1ccc(Oc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4ccc(OC)cc4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240001	COc1ccc(cc1)C2=Nc3cnc(Nc4cccc(OC)c4)nc3N(C[C@H]5CCCO5)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240003	CN1CCN(CC1)c2ncc3N=C(C(=O)N(Cc4ccc(F)cc4)c3n2)c5cccs5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240004	COc1ccc(cc1)C2=Nc3cnc(OC)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240005	C(Nc1ccnc(n1)c2ccc3OCOc3c2)c4cccs4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240009	COc1ccc(Oc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4ccc(Cl)cc4)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240011	CN1CCN(CC1)c2nc(nc3ccccc23)c4cocc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240013	COCCNc1nc(nc2ccccc12)c3ccccc3C(F)(F)F	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240014	CCNc1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4ccc(OC)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240015	COc1cccc(Nc2ncc3N=C(C(=O)N(c4ccccc4)c3n2)c5cccs5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240020	CC(C)CN1CCCC2(CCN(CC2)C(=O)c3cnccn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240022	COCC(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3ccc(OC)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240025	COc1ccc(CNc2ncncc2c3cocc3)c(OC)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240026	CN1CCN(CC1)c2ncc3N=CC(=O)N(c4ccccc4)c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240027	COCCN1C(=O)C=Nc2cnc(Oc3ccc(OC)cc3)nc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240029	Fc1cccc(c1)C(=O)N2CCC3(CC2)CN(C3)C(=O)Nc4cccc(c4)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240032	CC(C)CN1CCC2(CC1)CCN(CC2)C(=O)c3ccncc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240036	CN(C)c1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4cn(C)c5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240040	CC(C)CN1CC2(CCN(CC2)C(=O)c3cccc(F)c3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240042	COCC(=O)N1CCC2(CC1)CCN(CC2)c3ncccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240043	COc1ccccc1CNc2ncncc2c3ccccc3Cl	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240050	Fc1cccc(NC(=O)N2CCC3(CC2)CCN(CC3)C(=O)c4ccncc4)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240056	COc1ccc(Oc2ncc3N=C(C(=O)N(C4CC4)c3n2)c5ccc(F)cc5)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240058	COc1cccc(CN2C(=O)C(=Nc3cnc(OC)nc23)c4cc(F)cc(F)c4)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240059	CN(Cc1occc1)c2ncnc3ccc(cc23)c4ccccc4Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240060	CC(C)CN1CCCC2(CCN(CC2)C(=O)c3cccn3C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240062	N#Cc1cccc(c1)c2ccc3ncnc(NCc4ccccc4)c3c2	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240065	COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240066	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCOCC3)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240068	O=S(=O)(N1CCC2(CCCN(C2)c3ccccc3)CC1)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240071	CN1CCN(CC1)c2ncc3N=C(C)C(=O)N(CCc4ccccc4)c3n2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4240077	O=C1N(C[C@H]2CCCO2)c3nc(Nc4ccccc4)ncc3N=C1c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240078	COc1ccccc1c2cncnc2NCCc3cnc[nH]3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240079	COC(=O)N1CCC2(CC1)CN(C2)c3ccc(cc3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240080	COc1cccc(c1)c2nc(NCc3cccs3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240085	CN(C)c1ncc2N=C(C)C(=O)N(C[C@H]3CCCO3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240088	CNc1nc(nc2ccccc12)c3ccc(cc3)N(C)C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240089	COc1ccc(Oc2ncc3N=C(C(=O)N(C)c3n2)c4ccc(Cl)cc4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240091	Clc1ccccc1c2nc(NCc3cccnc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240092	Fc1cc(F)cc(c1)C2=Nc3cncnc3N(C4CC4)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240094	COc1cccc(c1)c2cncnc2NCc3ccccc3OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240095	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N4CCOCC4)c5ccc(OC)cc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240098	COc1ccc(NC(=O)N2CC3(CCNCC3)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240099	COc1ccc(Oc2ncc3N=C(C(=O)N(CCC#N)c3n2)c4cn(C)c5ccccc45)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240100	CN1CCN(CC1)c2cc(ncn2)c3c(C)onc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240103	COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C3)C(=O)c4occc4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240107	O=C(N1CCC2(CC1)CCN(CC2)c3ncccn3)c4occc4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240108	CN(C)c1ccc(cc1)c2cc(ncn2)N3CCN(C)CC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240112	CCNc1ncc2N=CC(=O)N(CCOC)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240114	CNc1cc(ncn1)c2c(C)onc2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240116	Fc1cccc(NC(=O)N2CC3(CCNCC3)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240120	CN(C)c1ccc(cc1)c2nc(NCCc3cnc[nH]3)c4ccccc4n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240121	COCCN1C(=O)C(=Nc2cnc(Oc3ccccc3)nc12)c4ccccc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240122	COC(=O)N1CCC2(CC1)CCN(CC2)c3ccncc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240127	Clc1ccccc1c2nccc(NCc3cccs3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240128	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CCCN(Cc4ccc(cc4)C#N)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240131	COCCN1C(=O)C(=Nc2cnc(Oc3ccc(OC)cc3)nc12)c4ccccc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240132	Cc1onc(C)c1C(=O)N2CCC3(CC2)CN(C3)c4ncccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240133	Cn1cccc1C(=O)N2CCC3(CCCN(C3)c4ccccc4)CC2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4240139	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCN(C)CC3)c4ccc(OC)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240140	COCCN1C(=O)C(=Nc2cnc(Nc3ccccc3)nc12)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240141	COc1ccc2[nH]cc(CCNc3ccnc(n3)c4ccc(cc4)N(C)C)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240142	CN(Cc1occc1)c2nc(nc3ccccc23)c4cocc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240143	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCN(C)CC4)c5ccc(Cl)cc5)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240147	CN1CCN(CC1)c2ncnc3ccc(cc23)c4cccc(c4)C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240148	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CC2)CN(Cc4ccccc4)C3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240149	O=C1N(C2CC2)c3ncncc3N=C1c4ccccc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4240152	CN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240153	O=C(N1CCC[C@@]2(CCN(C2)c3ccncc3)C1)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240154	O=C(N1CCC2(CC1)CN(Cc3ccncc3)C2)c4csnn4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4240155	CN(C)c1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4cc(F)cc(F)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240156	COC(=O)N1CCC2(CC1)CCN(CC2)c3ccccc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4240157	N(c1ccccc1)c2ncnc3ccc(cc23)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240158	O=S(=O)(N1CCC2(CCN(CC2)c3cccc(c3)c4ccccc4)CC1)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240160	COc1ccccc1c2ccc3ncnc(NCc4cccnc4)c3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240161	Fc1ccc(cc1)C2=Nc3cnc(nc3N(C2=O)c4ccccc4)N5CCOCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240162	N(c1ccccc1)c2nc(nc3ccccc23)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240163	CS(=O)(=O)N1CCC2(CC1)CN(C2)C(=O)Nc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240165	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCNCC3)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240166	COc1ccc(cc1)C(=O)N2CCC3(CCN(C)CC3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240167	Cc1onc(C)c1C(=O)N2CCC3(CC2)CN(C3)c4cccc(c4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240168	CNc1ncnc2ccc(cc12)c3ccccc3C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240169	Fc1cccc(c1)C(=O)N2CCC3(CC2)CN(C3)c4ccncc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4240172	CN(C)c1ncc2N=CC(=O)N(C[C@H]3CCCO3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240174	Cc1onc(C)c1c2nc(Nc3ccc(F)cc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4240175	COc1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4cccs4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240178	N#Cc1ccccc1c2ccc3ncnc(N4CCNCC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240180	FC(F)(F)c1cc(CN2CC3(CCN(CC3)C(=O)c4csnn4)C2)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240181	COc1cccc(c1)c2nc(N3CCN(C)CC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240183	COc1ccc2[nH]cc(CCNc3ncnc4ccc(cc34)c5ccccc5C#N)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240184	COCC(=O)N1CCC2(CCCN(Cc3ccc(cc3)C#N)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240186	COc1ccc(cc1)C2=Nc3cnc(Oc4cccc(Cl)c4)nc3N(CCC#N)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240188	COc1ccc(NC(=O)N2CCCC3(CCN(CC3)C(=O)c4cccc(F)c4)C2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240197	Cc1onc(C)c1c2nc(NC3CCNCC3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240198	O=C(N1CCC2(CC1)CN(Cc3ccc(cc3)C#N)C2)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240203	CS(=O)(=O)N1CCC2(CCCN(Cc3ccccc3)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240205	COc1ccccc1CNc2ncncc2c3ccccc3C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240206	COC(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3cccc(c3)C#N)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240207	CN(C)c1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240209	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(C3)c4ncccn4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240210	O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240212	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCN(C)CC4)c5cccs5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240213	COc1ccc(cc1)C2=Nc3cnc(nc3N(C4CC4)C2=O)N5CCNCC5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240214	COc1cccc(c1)c2cc(NCc3ccccc3OC)ncn2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240219	CS(=O)(=O)Nc1cccc(c1)c2nc(Nc3ccccc3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240221	Fc1ccc(CN2C(=O)C(=Nc3cncnc23)c4cccc(Cl)c4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4240224	CC(C)NC(=O)N1CC2(CCN(CC2)C(=O)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240225	COc1cccc(CN2C(=O)C(=Nc3cncnc23)c4cccc(Cl)c4)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240227	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(C3)C(=O)Nc4cccc(F)c4)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240228	O=C1N(CCC#N)c2nc(ncc2N=C1CCc3ccccc3)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240231	Clc1ccccc1c2ccc3ncnc(NCCN4CCOCC4)c3c2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240236	COc1ccccc1c2ccc3ncnc(Nc4ccccc4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240237	COCC(=O)N1CCC[C@@]2(CCN(C2)C(=O)Nc3ccc(OC)cc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240238	CN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240241	O=C(N1CCC[C@@]2(CCN(C2)c3ccncc3)C1)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240242	CS(=O)(=O)N1CCC2(CC1)CN(Cc3ccc(cc3)C#N)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240243	COc1cccc(c1)c2cc(NCc3ccccc3)ncn2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240245	CC(C)NC(=O)N1CCCC2(CCN(CC2)C(=O)c3cccn3C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240247	CN(C)c1ccc(cc1)c2nc(N3CCNCC3)c4ccccc4n2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4240248	O=C(N1CCC[C@@]2(CCN(C2)c3ncccn3)C1)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240249	COc1ccc(cc1)N2C(=O)C(=Nc3cncnc23)c4ccc(F)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240250	CN1CCN(CC1)c2ncc3N=C(C(=O)N(Cc4cccs4)c3n2)c5cn(C)c6ccccc56	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240251	Cc1ccccc1c2nc(Nc3ccncc3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240252	O=C(N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240254	CCNc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240255	CN1C(=O)C(=Nc2cnc(Oc3cccc(Cl)c3)nc12)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240256	Cc1onc(C)c1C(=O)N2CCC3(CC2)CN(C3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240258	CC(=O)N1CCC2(CC1)CCN(CC2)c3ncccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240259	COC(=O)N1CCC2(CCN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240264	CC(=O)N1CCC[C@@]2(CCN(C2)c3ccncc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240268	CCNc1ncc2N=CC(=O)N(C3CC3)c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240270	CN1CC[C@@]2(CCCN(C2)C(=O)c3cccc(F)c3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240273	COc1cccc(c1)c2cc(NCc3cccc(C)c3)ncn2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240278	CCNc1ncc2N=C(C(=O)N(C[C@H]3CCCO3)c2n1)c4cc(F)cc(F)c4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240279	COc1ccc(CNc2ncnc3ccc(cc23)c4cccc(NS(=O)(=O)C)c4)c(OC)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240283	O=C1N(C[C@H]2CCCO2)c3nc(Oc4ccccc4)ncc3N=C1c5ccccc5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240285	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(Oc4ccccc4)nc23)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240289	COc1ccc(NC(=O)N2CCC3(CC2)CCN(CC3)S(=O)(=O)C)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4240290	COc1ncc2N=C(C(=O)N(c3ccccc3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240292	COc1cccc(c1)c2ccc3ncnc(NCc4cccs4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240296	COc1ccccc1CNc2ncncc2c3cccc(c3)C#N	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240301	O=C(N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1)c4occc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4240302	COc1ccc(cc1)C2=Nc3cnc(nc3N(C2=O)c4ccccc4)N5CCNCC5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240305	Cn1cccc1C(=O)N2CCC3(CC2)CN(C3)C(=O)Nc4cccc(F)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240307	COc1ccc(cc1)C(=O)N2CCC3(CC2)CN(C3)c4ccccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240308	Cc1ccccc1c2ccc3ncnc(c3c2)n4ccnc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240309	FC(F)(F)c1ccccc1c2ccc3ncnc(NC4CC4)c3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240310	COc1ccc(cc1)C(=O)N2CCC3(CCCN(C)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240312	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N4CCN(C)CC4)c5cc(F)cc(F)c5)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240313	CN(C)c1ncc2N=C(C(=O)N(Cc3cccs3)c2n1)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240315	CCNc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3cn(C)c4ccccc34	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240318	O=C(Oc1ccccc1)N2CCC3(CC2)CCN(CC3)c4ncccn4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240320	COc1cccc(Nc2ncc3N=C(C(=O)N(C4CC4)c3n2)c5cc(F)cc(F)c5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240325	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(Cc4ccccc4)C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240328	Cc1onc(C)c1C(=O)N2CCC3(CCCN(C3)c4ccncc4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240329	C(Nc1nc(nc2ccccc12)c3cccnc3)c4ccccc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240331	O=S(=O)(N1CCC2(CCCN(C2)c3ccccn3)CC1)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240333	Clc1ccccc1c2nccc(n2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240334	CN1CCN(CC1)c2ncnc3ccc(cc23)c4ccccc4C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240336	Fc1ccc(cc1)C2=Nc3cnc(Nc4ccccc4)nc3N(C5CC5)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240338	COc1ccccc1c2ccc3ncnc(N4CCNCC4)c3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240339	COc1ccc(Oc2ncc3N=C(CCc4ccccc4)C(=O)N(CCC#N)c3n2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240341	COc1cccc(Nc2ncc3N=C(C(=O)N(C[C@H]4CCCO4)c3n2)c5ccc(F)cc5)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240342	CC(C)NC(=O)N1CC2(CCN(CC2)C(=O)c3cccn3C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240344	CCNc1ncc2N=C(C(=O)N(CCC#N)c2n1)c3cc(F)cc(F)c3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240345	C1CN(CC2(C1)CCNCC2)C(c3ccccc3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240346	COc1ccccc1CCN2C(=O)C(=Nc3cncnc23)c4ccc(Cl)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240350	CS(=O)(=O)N1CCC2(CC1)CN(C2)C(c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240352	Fc1cc(F)cc(c1)C2=Nc3cnc(nc3N(CCC#N)C2=O)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240354	Cn1cccc1C(=O)N2CCC3(CC2)CCN(CC3)c4ncccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240355	COc1cccc(c1)c2cc(ncn2)N(C)Cc3occc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240357	COC(=O)N1CCC2(CCCN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240358	CC(=O)N1CCC2(CC1)CN(C2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240359	C(Nc1ncncc1c2ccc3OCOc3c2)c4cccs4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4240361	CCNc1ncc2N=C(C(=O)N(CCOC)c2n1)c3cc(F)cc(F)c3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240362	COc1ccc(Oc2ncc3N=C(C(=O)N(C)c3n2)c4ccc(OC)cc4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240363	COc1ccc(cc1)N2C(=O)C(=Nc3cnc(nc23)N(C)C)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240364	Fc1cccc(c1)C(=O)N2CCC3(CCN(CC3)C(=O)Nc4cccc(c4)C#N)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240367	COc1ccc2[nH]cc(CCNc3ncnc4ccc(cc34)c5cocc5)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240372	CC(=O)N1CCC[C@@]2(CCN(C2)c3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240375	COc1ccc(cc1)C2=Nc3cnc(nc3N(C)C2=O)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240377	COc1ccc(cc1)C2=Nc3cnc(nc3N(CCC#N)C2=O)N4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240378	COc1ccccc1CNc2ncnc3ccc(cc23)c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240388	COc1cccc(c1)c2nc(Nc3ccncc3)c4ccccc4n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240393	CS(=O)(=O)N1CCC2(CCN(Cc3ccc(cc3)C#N)CC2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240396	CN1CCN(CC1)c2ncc3N=C(C(=O)N(CCc4ccccc4)c3n2)c5cn(C)c6ccccc56	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240399	Fc1cccc(c1)C(=O)N2CCC3(CCCN(C3)C(c4ccccc4)c5ccccc5)CC2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4240400	CC(C)NC(=O)N1CCCC2(CCN(CC2)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240404	COc1ccc(cc1)C2=Nc3cnc(OCc4ccccc4)nc3N(CCC#N)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240405	COc1ccc(cc1)C(=O)N2CCC3(CCCN(C3)c4ccccc4)CC2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240410	COc1ncc2N=C(C(=O)N(CCc3ccccc3)c2n1)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240411	FC(F)(F)c1cc(CN2CC3(CCN(CC3)C(=O)c4cnccn4)C2)cc(c1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240412	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)N2CCC3(CC2)CCN(CC3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240413	Fc1ccc(cc1F)C2=Nc3cncnc3N(Cc4ccccc4)C2=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4240415	COc1ccc(cc1)C(=O)N2CCC3(CCCN(CC(C)C)C3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240419	COc1ccc2[nH]cc(CCNc3ncncc3c4cccc(c4)C#N)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240420	CN(C)c1ccc(cc1)c2cncnc2N(C)Cc3occc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240424	COc1ccc(cc1)C(=O)N2CCC3(CC2)CN(C3)C(=O)Nc4cccc(c4)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240430	CCNc1ncc2N=C(C(=O)N(C3CC3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240433	CN(C)c1ncnc2ccc(cc12)c3cccc(c3)C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240435	CN1C(=O)C(=Nc2cnc(OCc3ccccc3)nc12)c4ccc(F)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240436	COc1ccccc1CN2CC[C@@]3(CCCN(C3)C(=O)c4ccncc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240437	O=C(N1CCC2(CCCN(C2)c3ccncc3)CC1)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240439	CN(C)c1ncnc2ccc(cc12)c3cccc(NS(=O)(=O)C)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4240440	CC1=Nc2cnc(nc2N(C1=O)c3ccccc3)N4CCNCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240441	COc1ccccc1CNc2cc(ncn2)c3ccccc3OC	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4240444	O=C(Nc1ccccc1)N2CCC3(CC2)CCN(CC3)C(=O)c4cnccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240447	COc1ccc2[nH]cc(CCNc3ccnc(n3)c4ccccc4Cl)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240449	Fc1ccc(cc1)C2=Nc3cnc(Oc4cccc(Cl)c4)nc3N(C5CC5)C2=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240450	CC(C)CN1CCCC2(CCN(CC2)C(=O)c3occc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240451	Cc1onc(C)c1c2nccc(n2)N3CCNCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240453	CN1CCCC2(CCN(CC2)C(=O)c3cnccn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240455	N#Cc1cccc(c1)c2ccc3ncnc(NCc4cccnc4)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240456	COc1ccc(cc1)C2=Nc3cnc(nc3N(CCC#N)C2=O)N4CCN(C)CC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240457	O=C(N1CCC2(CCN(CC2)C(c3ccccc3)c4ccccc4)CC1)c5csnn5	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240458	Fc1cccc(NC(=O)N2CC3(CCN(CC3)C(=O)c4cnccn4)C2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240459	COc1ccccc1CN2CC3(CCN(CC3)C(=O)c4ccncc4)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4240462	CN1CCC2(CC1)CCN(CC2)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240463	CN(C)c1ncc2N=C(C(=O)N(Cc3ccc(F)cc3)c2n1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240464	CC(C)NC(=O)N1CCC2(CC1)CCN(CC2)C(=O)c3cccn3C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4240466	CN(C)c1ncc2N=C(C(=O)N(CCC#N)c2n1)c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4240470	COc1cccc(CN2C(=O)C(=Nc3cnc(nc23)N(C)C)C)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4240507	Clc1cccc(CN2CCNC2=O)c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4240587	O=C1CC(Sc2nc3ccccc3n12)c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4240797	CCCCN(C)Cc1c(C)nc2ccc(Cl)cc2c1O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4241007	CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c2cccc3nsnc23	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4241412	CCCCCc1oc2c3ccccc3nc(O)c2n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4241519	COc1ccccc1OC(C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4241528	COCc1oc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCCC3)nn1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4241545	CCS(=O)(=O)N1CCC(CC1)C(=O)NCC2CCCO2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4241630	Cc1ccccc1CS(=O)(=O)Cc2oc(cc2)C(=O)NCc3cccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4241633	CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCN2CCOCC2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4241655	COc1ccc(CNC(=O)C2CC(=NO2)c3ccc(OC)cc3)cc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4241700	CCCCS(=O)(=O)NC1=NCN(Cc2occc2)CN1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4241848	CCOC(=O)c1c(C)oc2c3ccccc3c(O)c(\C=N\C4CCS(=O)(=O)C4)c12	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4241952	CCOc1ccc(OCC)c(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4241954	CN(C)CCNC(=O)CN1N=C(C=CC1=O)c2ccc(Cl)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4242057	O=C(CCCCCN1C(=S)Nc2cc3OCOc3cc2C1=O)N4CCN(CC4)C5CCCCC5	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4242070	COc1ccc(C)cc1NC(=O)CN2CCN(CC2)S(=O)(=O)c3ccc(F)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4242495	COc1ccc(cc1)c2oc(C)c(CS(=O)(=O)CC(=O)NCCc3cc(OC)ccc3OC)n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4242520	CC1C(NC(C(C)C1=NO)c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4242803	CCN1CCCC1CNC(=O)CCNC(=O)c2cc(OC)c(OC)c(OC)c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4242948	Cc1oc(nc1CSCC(=O)NCc2ccc3OCOc3c2)c4ccccc4F	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4242971	Fc1ccccc1c2oc3ccc(NC(=O)c4ccc5OCCOc5c4)cc3n2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4243147	Fc1ccc(NC(=O)c2ccc3C(=O)N4CCCCCC4=Nc3c2)c(Cl)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4243497	Cn1c(C(=O)O)c(CC(=O)NCc2cccnc2)c3ccccc13	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4243518	Clc1cccc(c1)N2CCN(CC2)C(=O)CN3C=Cc4ccccc4C3=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4243684	CC1(C)OC(C(O1)C(=O)N)C(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4243922	OCC1=CC(=O)C(=C(CN2CCCC2)O1)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4243940	O=C(CSC1=Nc2ccccc2C(=O)N1CCCC(=O)N3CCCC3)NCc4occc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4244149	OC(=O)CC(c1ccccc1)n2cnnn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4244205	CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCCOC(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4244229	CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc3C2)c1C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4244345	Fc1ccccc1N2CCN(CCCNC(=O)C3CCC(=O)N3C4CCCCC4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4244377	Cc1ccc(C)n1CCN2CCN(CC(=O)Nc3ccc(cc3)S(=O)(=O)N)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4244380	COc1ccc(CC(=O)Nc2ccc(cc2)c3noc(n3)c4cccc(OC)c4)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4244521	CCS(=O)(=O)N1CCC(CC1)C(=O)NCCCN2CCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4244730	CCC(Sc1ccc2nnc(c3ccc(F)cc3)n2n1)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4244802	CSCCC(\N=C\C1=C(O)OC(C)(C)OC1=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4244958	CC(=O)NC(O)C(=O)c1occc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4245001	COC(=O)C(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4245064	NC(=O)CCCC1=NS(=O)(=O)c2ccccc2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4245335	OC12CC3CC(C1)OC(=O)C(C3)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4245363	CCOc1ccc(cc1)N2C(=O)C3=C(CCS3)N=C2SCC(=O)Nc4ccc5OCCOc5c4	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4245497	O=C(NCC1CCCO1)C2CCN(CC2)S(=O)(=O)N3CCCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4245567	O=C(Nc1ccc(Cc2ccncc2)cc1)c3ccc(cc3)S(=O)(=O)N4CCOCC4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4245747	COc1ccc(NC(=O)Cn2nnc(C(=O)N)c2N)c(OC)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4245901	COc1nnc(OC)c2ccccc12	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4245906	Cc1cccc(C)c1NC(=O)N2CCC(CC2)N3CCCCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4246451	CCOC(=O)CSC1=Nc2ccccc2C(=O)N1CC3CCC(CC3)C(=O)NCc4occc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4246471	CCOC(=O)C1CCN(CC1)C2=C(NCc3ccc(cc3)C(=O)NCCC(C)C)C(=O)C2=O	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4246598	O=C(CCCN1C(=S)Nc2cc3OCOc3cc2C1=O)N4CCN(CC4)c5ccccc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4246731	CCN1C(=O)C2=C(CC(C)S2)N=C1SCC(=O)Nc3nc4ccc(C)cc4s3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4246816	O=C(Nc1ccc(cc1)n2nncc2c3occc3)C4=Cc5ccccc5OC4=O	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4246827	COc1ccc(OC)c(NC(=O)c2cc3NC(CC(n3n2)C(F)(F)F)c4ccc5OCOc5c4)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4246962	Fc1ccc(cc1)N2C(=O)C3=C(CCS3)N=C2SCC(=O)N4CCCC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4247030	CCOc1cc2NC(=S)N(CCCC(=O)NCc3occc3)C(=O)c2cc1OCC	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4247103	CC(=O)NC(Cc1ccc(F)cc1)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4247110	CCC(C)Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4247296	Cc1cccc(N2CCN(CC2)C(=O)CCCN3C(=S)Nc4cc5OCOc5cc4C3=O)c1C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4247299	CCOC(=O)CCc1c(C)nc2ncnn2c1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4247320	CCS(=O)(=O)N1CCC(CC1)C(=O)NCCCOC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4247338	CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCN(Cc2ccccc2)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4247517	CCC(SC1=Nc2cc3OCOc3cc2C(=O)N1Cc4occc4)C(=O)Nc5ccccc5OC	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4247527	CN(C)CCNC(=O)CN1N=C(C=CC1=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4247554	COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c4ccc5OCOc5c4)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4247644	N#CCCn1nnc2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4247708	CCOc1ccc(cc1)c2nnc3ccc(SC)nn23	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4247785	Cc1cc2ccccc2n1CCNC(=O)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4247875	O=C(N1CCc2ccccc12)C3=CNC(=O)N(C3=O)c4ccccc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4248061	COc1ccc(OC)c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4248274	COc1ccc(cc1)c2onc(CCCC(=O)NCCc3ccc(OC)cc3OC)c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4248297	COc1cc(OC)c(cc1OC)C2N3CCCC3C(=O)N2c4cc(C)on4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4248335	CCSc1nc(O)c2C(C3=C(O)CC(C)(C)CC3=Nc2n1)c4ccccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4248345	COc1ccc2cc3cc(oc3nc2c1)C(=O)NCCCN4CCOCC4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4248385	COCCNC(=O)c1ccc2c(c1)nc(C)n2c3cc(OC)c(OC)c(OC)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4248391	COC(=O)C1Cc2c(CN1)[nH]c3ccccc23	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4248473	Cc1ccc(cc1)N2C(=O)NC=C(C(=O)N3CCc4ccccc34)C2=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4248703	CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccncc3)C(=O)NCc4occc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4248772	COc1ccc(CCNc2nc(cc(n2)C(F)(F)F)c3occc3)cc1OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4248818	CC(C)(CC(=O)N1CCN(CC1)c2ccc(Cl)cc2)CC3=NS(=O)(=O)c4ccccc4N3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4248824	COc1ccc2C(=O)N(C(C)C(=O)O)C(=O)c2c1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4248990	Clc1ccc(NC(=O)NCCCn2ccnc2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4249458	Cc1cccc(c1)c2nsc(SCC(=O)Nc3nccs3)n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4249640	COC(=O)CNC(=O)CCCCC(=O)NCC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4249690	CCS(=O)(=O)N1CCC(CC1)C(=O)NCC=C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4249752	CCCCN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2oc(CSC)nn2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4249773	CCC(SC1=Nc2cc3OCOc3cc2C(=O)N1Cc4occc4)C(=O)Nc5cccc(OC)c5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4249831	CCCCN(C)CCCNC(=O)CCN1N=C(C=CC1=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4249865	CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4249996	COc1ccc(NC(=O)c2ccc3C(=O)N(Cc4occc4)C(=S)Nc3c2)c(OC)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4250269	CC1(C)OC(=C(\C=N\N2C=Nc3ccccc3C2=O)C(=O)O1)O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4250286	O=C1N(Cc2ccccc2)C(=Nc3ccc(cc13)N4CCCCC4)SCC#N	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4250490	CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCC3(CC2)OCCO3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4250618	OC(=O)Cn1c(nc2ccccc12)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4250639	COc1ccc(NC(=O)c2cc3NC(CC(n3n2)C(F)(F)F)c4ccc5OCOc5c4)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4250669	CC1CC2=C(S1)C(=O)N(C)C(=N2)SCC(=O)Nc3nc4ccc(C)cc4s3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4250957	CC(C)N1C(=O)CCN(C(=O)C)c2ccccc12	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4250983	CCOc1ccc(cc1)c2onc(CCCC(=O)NCCc3ccc(OC)c(OC)c3OC)c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4251069	COc1cc(cc(OC)c1OC)C2N3CCCC3C(=O)N2c4cc(C)on4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4251093	COc1ccc2cc3cc(oc3nc2c1)C(=O)NCc4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4251197	Nc1ccc2oc(CCc3ccccc3)nc2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4251232	O=C1OC2(CCCCC2)C(=C1)NCC3CCCO3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4251282	COCCNC(=O)CCN1N=C(C=CC1=O)c2ccc(Cl)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4251471	CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCOCC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4251833	CN1C(=O)C=C(SCC(=O)NCCCN2CCOCC2)c3ccc(Cl)cc13	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4251837	COc1ccc(cc1)n2ccnc2SCC(=O)Nc3ccc(OC)cc3OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4252130	CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCN(C)Cc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252216	CN1CCN(CCCNC(=O)C2CCN(CC2)c3nnc(s3)n4cccc4)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252324	CS(=O)(=O)N1CCCC(C1)C(=O)N2CCC3(CC2)OCCO3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252448	CC(C)N(CC(=O)O)CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252449	OC(=O)c1ccc(N[C@H](c2ccccc2)c3ccc4cccnc4c3O)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4252450	OC(=O)c1ccccc1N[C@H](c2ccccc2)c3ccc4cccnc4c3O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252451	Oc1c(ccc2cccnc12)[C@H](Nc3ccccc3)c4ccc(cc4)[N+](=O)[O-]	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252452	CCN(CC(=O)O)CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252454	Cn1ncc2c(Cl)ncnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252455	N[C@@H](Cc1n[nH]c2ccccc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252457	C[C@H](CCC(=O)O)[C@H]1CC[C@]2(C)[C@H]3[C@H](C(=O)C[C@@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252459	OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252460	NNC(=O)CCc1ccc2ccc3ccccc3c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252462	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252464	CCN(CC)C[C@@H](O)c1ccc2ccc3ccccc3c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252465	CC(C)c1cc(c(C)cc1O)C2(OC(=O)c3ccccc23)c4cc(C(C)C)c(O)cc4C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252466	ONC(=O)[C@H](Cc1c[nH]c2ccccc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252467	OC(=O)CC(CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252468	C(c1ccnc2ccccc12)[n+]3ccc4ccccc4c3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4252471	OCCCSCCO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252473	Cc1cc(SCC(=O)c2ccc(Br)cc2)cc(C)[o+]1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252475	C[C@@H]1CCCC(CC(=O)O)(CC(=O)O)C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252476	OC(=O)CCCc1ccc2ccccc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252481	C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1CC[C@@H]2OC(=O)CCC5CCCC5	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4252486	CCC1(CCSC(=N)N)C(=O)NC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252491	[O-][N+](=O)c1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252492	CN1CCC[C@@H](C1)OC(=O)C(c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252494	OC(=O)c1nc([nH]c1C(=O)O)c2ccccc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252496	OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252497	CCCNc1ncnc2[nH]ncc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252500	CC(=CCc1c(O)c2C(=O)C(=COc2c3C=CC(C)(C)Oc13)c4ccc(O)c(O)c4)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252501	OC(=O)CCC(=O)c1ccc(Cl)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252504	CC(=O)[C@H](C(N1CCOCC1)c2ccccc2)N3CCOCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252510	Cc1c(Cl)cc(c(O)c1Cc2c(C)c(Cl)cc(c2O)C(C)(C)C)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252512	OC(=O)CCSCc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252514	O[C@@H](C1C[C@@H]2CCN1C[C@H]2C=C)c3ccnc4ccccc34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252516	OC(=O)C(Cc1ccccc1)Cc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252519	C[N+](C)(C)[C@H](CC1=CNC(=S)N1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252521	Oc1cc(c2cc(ccc2c1N=Nc3ccc4ccccc4c3O)[N+](=O)[O-])S(=O)(=O)O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252534	Cc1ccc(cc1)N=Nc2c(O)ccc3cc(ccc23)S(=O)(=O)O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252538	NC(=O)Nc1nc(n[nH]1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252539	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252540	CC[C@@H](CS(=O)(=O)O)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252545	OC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1c4ccc5ccccc5c4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252549	C[C@@](N)(Cc1c[nH]c2ccccc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252550	N[C@@H](Cc1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252551	C[C@H](CN(C)C)C(C#N)(c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4252552	OC(=O)C\C(=C/c1ccccc1)\C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252555	Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O)c(C)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252558	CC1=C\C(=C(\c2ccc(O)c(C)c2)/c3ccccc3C(=O)O)\C=CC1=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252561	Nc1ccc(cc1)S(=O)(=O)c2ccc(NC(=O)c3cccnc3)cc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252564	Clc1ccc(Cl)c(SCCCN2CCNCC2)c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252565	NC(=N)[C@H](N=Nc1ccccc1)C(=O)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252566	CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252569	OCCNc1ncnc2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252570	CC(C)CCNc1ncnc2[nH]ncc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252573	CN(CC(=O)O)CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252577	Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252578	Nc1nc(O)nc2c1ncn2[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252582	OC(=O)CCC(=O)Nc1ccc2ccccc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252596	OC[C@@H](O)CNc1ncnc2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252598	O[C@H](C1CCCCN1)c2cc(nc3ccccc23)c4ccc(Cl)cc4	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252601	COc1cc(NCC[C@@H]2CCCCN2)c3ncccc3c1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252603	O[C@H](C1CCCCN1)c2cc(nc3c2ccc4ccccc34)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252606	NS(=O)(=O)c1ccc(cc1)N2C(=N)NC(=N)NC2=N	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252611	Cc1cc(nc2ccc(Cc3ccc4nc(cc(C)c4c3)N5CCOCC5)cc12)N6CCOCC6	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252612	Cc1cc(nc2ccc(Cc3ccc4nc(cc(C)c4c3)N5CCCCC5)cc12)N6CCCCC6	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252619	Cn1c(Sc2ccc(c3cccnc3)n2C)ccc1c4cccnc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252624	O=C1c2ccccc2C(=O)c3c(Nc4ccc5c6ccccc6C(=O)c7cccc4c57)cccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252628	CN1C(=O)N(C)c2[nH]c(CCNC(=O)c3ccccc3)nc2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252631	CC(CO)(CO)Nc1ncnc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252634	CC(=C[C@H]1[C@@H](C(=O)OCc2cc3OCOc3cc2Cl)C1(C)C)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252635	CN1C(=O)N(C)c2nc(NCCNc3nc4N(C)C(=O)N(C)C(=O)c4n3C)n(C)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252636	CN(C)CN1CSC(=S)N(CN(C)C)C1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252638	CC1(C)CCC(=O)N[C@H]1CC(=O)C[C@H]2NC(=O)CCC2(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252644	C1c2ccccc2c3ccc(cc13)\N=C/c4ccccn4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4252645	C1c2ccccc2c3ccc(cc13)\N=C\C=C/c4ccccc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4252646	CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@H]([C@@H]3C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252655	C[N+](C)(C)CCN(Cc1cccs1)c2ccccn2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252659	CCN1CCC(O)(CC1)[C@H](C(=O)O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252661	N[C@@H](CCCCO)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252664	OC(=O)[C@@H](S)[C@H](S)C(=O)O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252667	C[C@@]12CCC(=O)C=C1CC[C@@H]3[C@H]4CC[C@@](O)(C(=O)COC(=O)C5CCCC5)[C@]4(C)C[C@H](O)C23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252669	O=C1CC[C@@](CCc2nc3ccccc3[nH]2)(C(=O)N1)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252680	Clc1ccc(CSCCc2ccncc2)cc1Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252682	C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1CC[C@@H]2OP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252689	C[N+](C)(C)CCN[N@@+]1(C)CCCc2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252693	CC(C)(C)OC(=O)[C@H](C1N[C@@H](C(=O)O)C(C)(C)S1)N2C(=O)c3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252697	CCN(CC)CCN1c2ccccc2Sc3ccc4ccccc4c13	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4252698	CN(C)CCCN1c2ccccc2Sc3ccc4ccccc4c13	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252701	CN(C)CCCNc1ncnc2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252702	CCN(CC)CCn1ncc2c(N)ncnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252705	C[N+](C)(C)CCCSc1nc2ccccc2[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252707	COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252709	OC(=O)[C@H](Cc1ccccc1)N2C(=O)c3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252710	[O-][N+](=O)c1ccccc1[C@H]2[C@@H](N2C3CCCCC3)C(=O)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252711	Clc1ccc2Sc3ccccc3N(CCCN4CCCC45CCCCC5)c2c1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252712	OCCN(CCO)c1ncnc2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252713	NC(Cc1ccccc1)(C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252714	C(Cc1ccncc1)SCc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252716	OC(=O)C[C@H](Cc1ccccc1Cl)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252717	OC(=O)C[C@H](Cc1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252720	Cc1ncc(CO)c(CN)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252723	CC(C)c1cc(CN(C)C)c(O)c(c1)C(C)(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252725	CC(C)CNc1nc2c(N)ncnc2[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252726	Nc1ncnc2[nH]c(nc12)N3CCN(CCO)CC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252729	OC(=O)CCSc1ncnc2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252730	CN(C)Cc1c(C)[nH]c(C)c1CN(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252731	CCc1ccc(CCN2CCCCC2)nc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252733	NC(=N)C(N=Nc1ccccc1)C(=N)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252735	C[C@H](CN(C)C)C(=O)c1ccccc1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252737	O=C(CSc1ncnc2[nH]cnc12)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252739	COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H]5CC[C@@]4(C)C3(O5)[C@@H](Br)[C@@H](Br)[C@@]12C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252740	CC(=O)Nc1ccc2c(c1)\C(=N\c3ccc(cc3)C(=O)O)\c4ccccc24	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252741	OCCSCc1cc(Cl)cc(Cl)c1O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252743	Clc1ccc(CSC2=NCCN2)cc1Cl	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252744	CCn1c(CCCc2nc3C(=O)N(C)C(=O)N(C)c3[nH]2)nc4N(C)C(=O)N(C)C(=O)c14	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252747	C[C@@H](C1NC[C@H](C)C[C@@H]1O)c2ccc3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4Cc3c2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252748	CN1CCC[C@@H](C1)C(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4[C@@H](O)C[C@@]23C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252750	COc1ccc(cc1)c2cc([C@H](O)C3CCCCN3)c4ccccc4n2	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252751	CC(=O)Nc1ccc2c3ccccc3\C(=C/c4ccc(cc4)[N+](C)(C)C)\c2c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252752	CN(CCc1ccccn1)c2ccc3c(Cc4ccccc34)c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252753	CN(CCc1ccccn1)c2ccc3c4ccccc4C(=O)c3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252755	CN(C)CCCN1c2ccc3ccccc3c2Sc4cccc(Cl)c14	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252762	CC(C)(C)c1ccc(CN2CCN(CC2)[C@H](c3ccccc3)c4ccc(Cl)cc4)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252763	CN(C)CCOC(=O)c1ccc(N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252764	C[C@](Br)([C@H](Br)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252766	C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C6=CC(=O)OC6)[C@@H](O)[C@H](O)[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252770	Cc1c(Cl)c(cc(c1NC(=O)c2ccc(Cl)cc2)S(=O)(=O)N)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252777	OC[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(SCc4ccccc4)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252778	C[C@]12CC[C@H](C1)C(C)(C)[C@@H]2OC(=O)c3ccccc3C(=O)O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4252780	C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1CC[C@@H]2OC(=O)CCc5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252787	NS(=O)(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252788	CN1CCCC[C@@H]1CCN2CCCCC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252789	CC(C)[C@H](N1C(=O)c2ccccc2C1=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252792	c1ccc(cc1)[C@@H]([C@@H](c2ccccc2)c3cccc4c3ccc5ccccc45)c6cccc7c6ccc8ccccc78	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252793	CC(C)(SCc1ccccc1)[C@H](N)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252796	C(n1c2ccccc2c3ccccc13)n4c5ccccc5c6ccccc46	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252798	C[N+]1(CCCC[N+]2(C)CCCCCCC2)CCCCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252801	OC(=O)c1ccccc1C(=O)c2ccc(C(=O)O)c(c2)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252803	Nc1ccc(cc1)S(=O)(=O)NCCS(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252805	C[C@@H]1CC[C@](CC1)([C@H](Br)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252806	COc1cc(C)cc(OC)c1\C=C/C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252808	COc1cc(NCCC(=O)O)c2ncccc2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252810	C(N1CCOCC1)n2nnc3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252813	N[C@@H](Cc1ccccc1)P(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252816	OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252817	OC(CN=[N+]=[N-])CN=[N+]=[N-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252818	Cc1cc(OCC(=O)O)c(Cl)cc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252819	CC(C)c1cc(\N=C/c2ccccc2O)c(C)cc1O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252828	OC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)C2CCCCC2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252831	OCCNC(=O)c1ccc(Cl)cc1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252833	CC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252840	C(Sc1nc2ccccc2s1)N(C3CCCCC3)C4CCCCC4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252844	C[C@@]1(CCOCc2ccccc2)NC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252847	OC(=O)\C(=C/c1ccc(O)cc1)\c2cccc3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252855	O=C(C[n+]1ccc2ccccc2c1)c3ccc4ccc5ccccc5c4c3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252859	NCCSCc1ccccc1Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252860	Cc1ccc(cc1)[n+]2cc(O)on2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252861	OC(=O)CCc1nc2ccccc2[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252862	Nc1nc(SCCc2ccccc2)c3nc[nH]c3n1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252866	Clc1ccc(cc1)C(=O)SCc2cccc3ccccc23	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252867	C(CC[n+]1ccc2ccccc2c1)C[n+]3ccc4ccccc4c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252868	COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@@H](Cc7ccc(Oc(c1O)c23)cc7)[N+](C)(C)CCc6cc5OC)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252869	CN(C)CCn1c(CO)nc2N(C)C(=O)N(C)C(=O)c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252870	CN1C(=O)N(C)c2[nH]c(CCC(=O)O)nc2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252874	Nc1nc(SC\C=C/c2ccccc2)c3nc[nH]c3n1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252875	Oc1ncc(C(=O)CN=[N+]=[N-])c(O)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252876	CC[C@@](N)(C(C)C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252878	Nc1cc(cc2ccc(cc12)S(=O)(=O)O)S(=O)(=O)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252880	Nc1ccc(Cc2ccc(N)c(c2)C(=O)O)cc1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252882	O=S(=O)(N1CCN(CC1)S(=O)(=O)c2ccc3ccccc3c2)c4ccc5ccccc5c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252884	OC(=O)CCNc1ncnc2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252887	CC(=O)Nc1c(C)cc(OCC(=O)O)cc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252889	CN1CCN(CC1)c2nc3N(C)C(=O)N(C)C(=O)c3n2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252892	CC(C)C1O[C@@H](OCC1(C)C)\C=C/c2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4252894	Nc1nc(SCC(=O)c2ccc(Br)cc2)c3nc[nH]c3n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4252895	CC(C)[C@H](Sc1nc(N)nc2[nH]cnc12)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252897	OC(=O)CC[C@]1(NC(=O)NC1=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252899	CN(C)CCCn1cnc2cc(Cl)c(Cl)cc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252903	OC(=O)C(Cc1cccs1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252906	NCCSSCCN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252907	CCC[C@H](Sc1nc(N)nc2[nH]cnc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252908	OC[C@@H](O)CSc1ncnc2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252913	N[C@@H](CSCc1ccc(I)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252914	OC(=O)CCSCc1ccc(I)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252916	OCCCNc1ncnc2[nH]ncc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252918	OC(=O)c1cc2ccccc2c(c1O)S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252919	OC(=O)\C(=C/c1ccccc1)\c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252924	OP(=O)(O)CCP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252925	NCC[C@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252926	C(Nc1ncnc2ccccc12)[C@@H]3CCN(Cc4ccccc4)C3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252929	C[C@@H](C[C@H](N)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252933	C1Oc2ccc(cc2O1)C(Sc3ccccc3)Sc4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252935	Nc1nc(Cc2ccccc2)nc(Cc3ccccc3)c1c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252937	OC(=O)C[C@H](S)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252939	OC(=O)c1cc(O)nc(SCc2ccccc2)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252940	Cc1ncn(c1C)c2ccccc2O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252943	CN(C)C(=O)C1CCN(Cc2c[nH]c3ccccc23)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252944	C(N1CCN(Cc2c[nH]c3ccccc23)CC1)c4c[nH]c5ccccc45	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4252945	C[N+](C)(C)c1ccc(cc1)[C@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252948	CC[C@@H](Nc1ncnc2[nH]cnc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252952	CC(C)CNCCc1ccccn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252956	O=C(CC(=O)c1ccncc1)c2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252957	CC(C)C(=O)C(C)(C)CCc1ccccn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252958	OC(=O)[C@H](CCc1ccccn1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252963	C(Cc1ccc2ccccc2n1)[C@@H]3CCCCN3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252964	C(CN1CCCC1)[C@@H](c2ccccc2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252966	N[C@@H](CSCc1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252968	CN(C)CCCSc1nc2ccccc2[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252971	Cn1cnc(c1Sc2nc(N)nc3c2ncn3Cc4ccccc4)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252972	CCCn1cnc2c(SCc3ccc(Cl)cc3)nc(N)nc12	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4252975	CC(C)(C[C@@]1(C)NC(=O)NC1=O)OCc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252978	C\C(=N\O)\c1ccc2cc(Br)c3ccccc3c2c1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4252981	CC(C)Cn1cnc2c(Sc3c(ncn3C)[N+](=O)[O-])nc(N)nc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252982	C1CC[C@H](OC1)n2ncc3c(ncnc23)N4CC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252986	CC[N+](C)(CC)CCN1C(=O)c2ccccc2S1(=O)=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252987	Oc1cc(cc2cc(c(N=Nc3cccc4ccccc34)c(O)c12)S(=O)(=O)O)S(=O)(=O)O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252989	CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](C\C(=C(\OC(=O)C)/C(F)(F)F)\C4=O)[C@@H]3CC=C2C1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252994	CN(C)S(=O)(=O)c1cc(C)ccc1N=Nc2c(O)nc3ccccc3c2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252995	Oc1ccc2ccccc2c1N=Nc3cccc4cc(ccc34)S(=O)(=O)O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4252997	Oc1c(N=Nc2cccc3ccccc23)c4ccc(cc4cc1S(=O)(=O)O)S(=O)(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4252998	CC(=NNc1ncnc2[nH]cnc12)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253012	CC(C)C[C@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253016	OC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)NCc3cccnc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253018	Cl\C(=N/c1cccc2ccccc12)\N(c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253024	Oc1c(ccc2c(cccc12)S(=O)(=O)O)N=Nc3ccc(c4ccccc34)S(=O)(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253025	CC(C)Cn1cnc2c(SCc3ccc(Cl)cc3Cl)nc(N)nc12	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253028	Oc1ccc(Cl)cc1Cc2cc(Cl)cc(Cc3cc(Cl)ccc3O)c2O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253029	CN(C)Cc1cc(cc(CNC2CCCCC2)c1O)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253031	Oc1ccc2ccccc2c1CN(Cc3c(O)ccc4ccccc34)C5CCCCC5	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253034	Cc1cc(cc(CNC2CCCCC2)c1O)C(C)(C)C	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253036	Cc1cc(C)c(O)c(Cc2cccc(Cc3cc(C)cc(C)c3O)c2O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253037	CC(C)(C)c1cc(Br)c(O)c(CN(Cc2cc(cc(Br)c2O)C(C)(C)C)C3CCCCC3)c1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253044	OC(=O)c1c2CN(COc2c(O)c3OCN(Cc13)C4CCCCC4)C5CCCCC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253046	CN(C)Cc1cc(cc(CN(C)C)c1O)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253049	CC(C)(C)c1ccc(O)c(C[N+](C)(C)C)c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253050	OC(=O)c1cc(Cl)cc(Cc2cc(Cl)cc(C(=O)O)c2O)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253051	Oc1cc(CN2COc3ccccc23)c(O)cc1CNC4CCCCC4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253054	CC(C)(C)c1ccc(O)c(CN(Cc2c(O)ccc3ccccc23)C4CCCCC4)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253055	Oc1c(Br)cc(Br)cc1CN(Cc2cc(Br)cc(Br)c2O)C3CCCCC3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253056	Oc1c(Br)cc(CN(Cc2cc(Br)c(O)c(Br)c2)C3CCCCC3)cc1Br	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253057	Oc1c(Cl)cc(CN(Cc2cc(Cl)c(O)c(Cl)c2)C3CCCCC3)cc1Cl	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253058	CN(Cc1cc(cc(Br)c1O)C(C)(C)C)Cc2cc(cc(Br)c2O)C(C)(C)C	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253060	CCOC(=O)[C@@H](O)Cc1cnc2ccccc2n1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253061	CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253062	CCSC[C@@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253068	Nc1nc(SCc2ccccc2Cl)cc(n1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253073	O[C@H](C(c1ccccc1)S(=O)(=O)O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253075	CN(C)[C@@H]1[C@H]2C[C@H]3C(=C(O)[C@@]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)c5c(O)cccc5[C@]3(C)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253076	Cc1cc(C)c2c(SCc3ccc(Cl)cc3Cl)nc(N)nc2n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253079	OC(=O)C1(CCCC1)Nc2ccc(Cl)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253082	C[C@@H]1NCC[C@H](CC(=O)O)[C@H]1CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253084	C[C@]1(O)CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253085	OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253086	OC(=O)CCSC1=NCCN1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253091	C[C@@H](CSC(=N)N)C(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253092	Brc1ccc(cc1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(Br)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253094	CC(C)[C@H](Nc1ncnc2[nH]cnc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253095	OC(=O)c1nc(O)nc(O)c1CN2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253096	Clc1ccc(CSc2ncnc3c2ncn3[C@@H]4CCCCO4)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253097	CC(C)Cn1cnc2c(SCc3ccccn3)nc(N)nc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253101	O=C(NNC(=O)c1ccncc1)c2ccncc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253103	C[N+](C)(C)c1ncnc2c1ncn2[C@@H]3CCCCO3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253104	C[C@@]12CC[C@@H](C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@H](CC[C@]34O)C5=CCOC5=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253108	C[C@@H]1C[C@@H]2[C@H]3CC[C@@](O)(C(=O)C)[C@]3(C)C[C@H](O)C2[C@]4(C)CCC(=O)C=C14	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253110	C\C(=N/NC(=O)c1ccncc1)\c2ccc3ccccc3c2O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253113	OCCNc1ncnc2c1ncn2[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253114	Cc1cc2c(SCc3ccccc3Cl)nc(N)nc2nc1C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253115	N=C1NC(=CS1)c2cccs2	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253117	N[C@]1(CCC[C@@H]1C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253118	COc1ccc2C(=O)C=C(Oc2c1OC)c3ccncc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253121	CCOC(=O)C(C)(C)[C@H](O)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253128	O=C(CCCc1ccccn1)c2ccccc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253129	NC(=O)CN=[N+]=[N-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253131	CC(C)Cn1cnc2c(SCc3c(C)ccc4ccccc34)nc(N)nc12	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253133	OC(=O)c1ccccc1C(=O)Nc2cc3C(=O)c4ccccc4c3cc2Br	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253137	CSc1nc(C)cc(Nc2ccc(O)c(CN3CCOCC3)c2)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253139	OC1(CC(=O)OC2CCCC2)CCCCC1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253140	OC(=O)\C=C/C(=O)Nc1ccc2c(c1)C(=O)c3cc(F)ccc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253141	Cc1cc(Cc2cc(Cc3cc(C)cc(c3O)C(C)(C)C)c(C)cc2C)c(O)c(c1)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253142	CN(C)S(=O)(=O)c1nc(Cl)c2nc[nH]c2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253143	C[C@@H](NC(=N)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253144	OCC[N+]([O-])(CCO)c1ncnc2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253146	C(Nc1ccc2ccccc2c1)Nc3ccc4ccccc4c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253151	CC1(C)[C@@H](CC(=O)O)CCC[C@@H]1CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253152	N[C@@H](Cc1c[nH]c2ccc(cc12)[N+](=O)[O-])C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253159	Nc1nc(SCc2ccccn2)c3ncn(C4CCCC4)c3n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253161	CN[C@H]([C@@H](NC)c1ccncc1)c2ccncc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253164	CCCOC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253165	CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)[C@@H](O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253166	Nc1ccc2[nH]cc(CCC(=O)O)c2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253167	OC(=O)C\C(=C/c1occc1)\C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253168	C=CCNS(=O)(=O)c1ncnc2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253173	CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253178	CN1C(=O)N(C)c2[nH]c(COCc3nc4C(=O)N(C)C(=O)N(C)c4[nH]3)nc2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253181	CC(C)[C@@H](C)\C=C/C(C)[C@@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253182	NCCCSC(=N)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253183	Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(O)c(Cc3cc(C)cc(c3O)C(C)(C)C)c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253186	NC1(CCCC1)C(=O)NC2(CCCC2)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253196	CN(C)CCCN1CCC2(CCC(CC2)C(C)(C)C)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253199	COc1cc(N=Nc2cccc(c2)S(=O)(=O)N)c3ccccc3c1N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253200	OCCCNCc1ccccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253201	OCCCNCc1ccncc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253202	C[C@]1(O)CC[C@H]2[C@H]3CC=C4N5CCN=C5CC[C@@]4(C)[C@H]3CC[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253203	COc1cc2c(C[C@H]3N(C)CCc4cc(O)c(OC)c2c34)cc1O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253206	Clc1ccc(\C=N/c2ccc3c(Cc4ccccc34)c2)c(Cl)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253208	C(Cc1ccccn1)c2cccnc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253210	C(CN1CCNCC1)NCc2cccnc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253211	C(CN1CCNCC1)NCc2ccncc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253213	C[N+](C)(C)c1nc(N)nc2c1ncn2[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253215	CC(CC(=O)O)(CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253216	NCC(=O)NC1(CCCC1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253221	OC(=O)c1ccccc1c2ccccc2C(=O)Nc3ccc4c(Cc5ccccc45)c3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253226	CC([C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@@]12C)OC(=O)C)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253234	ON(CCc1ccncc1)Cc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253235	CSc1nc(C)cc(Nc2ccc(O)c(CN3CCCCC3)c2)n1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253237	Nc1nc(N)c(c(Cc2cccc(c2)C(F)(F)F)n1)c3cccc(c3)C(F)(F)F	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253249	OC(=O)c1ccc(C(=O)O)c(c1)C(=O)Nc2ccc3c(Cc4ccccc34)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253256	OC(=O)[C@@H]1C[C@@H]([C@H]([C@@H]1C(=O)O)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253260	O[C@H](C(=O)O)c1ccc(F)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253263	S=C(Nc1ccc2cn[nH]c2c1)Nc3ccc4cn[nH]c4c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253265	NCCNCC1CCNCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253269	c1cc(ccn1)c2sc(c3ccncc3)c(c4ccncc4)c2c5ccncc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253272	OC(=O)CCc1ccc([nH]1)c2ccccc2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253273	OC(=O)[C@H]([C@@H](C(=O)O)c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253274	OC(=O)CCCCn1cnc2c(S)ncnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253275	Nc1ncnc2c1ncn2CCCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253276	Oc1cccnc1CN2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253277	C[C@@H]1CC[C@H]2[C@H](C)C3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@@]6(C)[C@@H]5C[C@@H](O)[C@]34C)N2C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253279	COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253282	Nc1nc(Cl)cc(NCCO)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253287	Sc1ncnc2c1ncn2Cc3occc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253288	CN(C)CCC=C1c2ccccc2C=Cc3ccccc13	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253289	CC[C@@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253293	OC(=O)C1(CCCC1)NC(=O)CN2C(=O)c3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253294	OC(=O)C1(CCCC1)NC(=O)C2(CCCC2)N3C(=O)c4ccccc4C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253296	C[C@@]12CCC(=O)C=C1CC[C@H]3[C@H]2CC[C@@]4(C)[C@@]3(O)CC[C@@]4(O)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253302	CC(=O)Nc1ccccc1C=C2c3ccccc3c4ccccc24	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253303	OC(=O)CCn1cnc2c(S)ncnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253304	CO[C@H]1[C@H](O)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]2[C@@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253307	OC(=O)c1ccc(C(=O)c2ccccc2)c(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253321	CC(C)C[C@@H](N)C(=O)Nc1ccc2ccccc2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4253323	Cc1ccc(N[C@H](c2ccccc2)c3ccc4cccnc4c3O)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253324	Oc1c(ccc2cccnc12)[C@H](Nc3ccccn3)c4ccccc4	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253327	CCSCCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253331	Cc1ccnc(NS(=O)(=O)c2ccc(cc2)N=[N+]=[N-])n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253336	CCNCCC1(CC)C(=O)NC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253340	Cc1ccc(cc1)S(=O)(=O)N[C@H](CN)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253344	CN(Cc1cc(Cl)cc(Cl)c1O)Cc2c(O)ccc3ccccc23	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253345	Oc1ccc(Cc2cc(Cl)cc(Cl)c2O)cc1Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253349	C[C@@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC=C(CC(=O)O)[C@]4(C)CC(=O)[C@@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253353	C[N+]1=C([Se]c2ccccc12)\C=C/c3ccc(O)c4ncccc34	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253354	COc1ccc(CN[C@H](C)C(=O)O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253356	CC(C)(N)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253359	C[C@H]1CN(CCO)CCN1c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253364	Oc1c(cc(c2cccnc12)S(=O)(=O)O)N=Nc3ccc4cc(ccc4c3)S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253365	CCCS(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253366	CN(CCO)Cc1ncccc1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253367	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]34C)[C@@H]2[C@H]1C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253370	N[C@H](CO)C(=O)NCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253371	OC(=O)Cc1c[nH]c2ccc(F)cc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253372	CN(C)CCCc1c[nH]c2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253373	CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253374	O=C(Nc1ccc2ccccc2c1)[C@@H]3CCCC3=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253375	CCN(Cc1cc(Cl)cc(C)c1O)Cc2c(O)ccc3ccccc23	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253376	CN(Cc1cc(Br)cc(Br)c1O)Cc2c(O)ccc3ccccc23	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253380	C1C[C@@H]2CC[C@H]1CN(C2)C3c4ccccc4c5ccccc35	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253382	Nc1ccccc1N=Nc2c(O)c3c(O)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253385	O[C@@H](COc1ccc(Cl)cc1Cl)CN2CCCC2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253387	O[C@@H](COc1cccc2ccccc12)CN3CCOCC3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253391	C[N+](C)(C)c1ncnc2c1ncn2[C@@H]3C[C@H](O)[C@@H](CO)O3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253392	N[C@@H](Cc1ncccn1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253397	CC(=N[C@H](C(=O)O)C(C)(C)S)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253399	OC(=O)CC1(CCCCC1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253402	CC1(C)OC[C@@H]2O[C@@H]([C@@H](OS(=O)(=O)C)[C@@H]2O1)n3cnc4c(N)nc(Cl)nc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253404	CC1=CN([C@H]2C[C@H](O)[C@@H](COC(=O)N)O2)C(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253409	O[C@@H](C1=C\C(=C/c2ccncc2)\c3ccccc13)c4ccncc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253413	Oc1nc(S)nc2NCN(CCCN3CCOCC3)Cc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253414	Nc1nc(O)c2CN(CCCN3CCOCC3)CNc2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253415	OC(=O)CCCc1ccc2ccc3ccccc3c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253419	C(SSCc1ccncc1)c2ccncc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253420	OC(=O)c1ccc(NC(=O)CN2C=CC(=O)NC2=O)cc1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253425	C[C@@]12C[C@H](O)C3[C@H](CCC4=CC(=O)CC[C@@]34C)[C@H]1CC[C@@H]2c5csc(n5)c6ccccc6	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253427	COc1cc2CCN(C)[C@@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253429	OC(=O)[C@H](Cc1c[nH]cn1)N2C(=O)c3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253430	Nc1ncnc2c1ncn2[C@H]3O[C@H]4COP(=O)(O)O[C@H]4[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253431	COc1cc(ccc1O)[C@@H]2SCCCCCCCCCCS[C@@H](SCCCCCCCCCCS2)c3ccc(O)c(OC)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253433	O=C1N(C(=O)c2ccccc12)c3ccc(Cc4ccc(cc4)N5C(=O)c6ccccc6C5=O)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253436	CN(C)c1ccc(cc1)[C@H](C#N)N2CCCN([C@H](C#N)c3ccc(cc3)N(C)C)[C@H]2c4ccc(cc4)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253437	CN1C[C@@H](C=C2[C@@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@@]5(C)O[C@@]6(O)[C@H]7CCCN7C(=O)[C@@H](Cc8ccccc8)N6C5=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253439	C(CN1C[C@@H]2CC[C@@H](CC2)C1)C(c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253441	O=C(CCN1C[C@@H]2CC[C@@H](CC2)C1)c3cccs3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253444	C[C@H]1CCC[C@@]2(CC[N@@+](C)(CCC[N+](C)(C)C)CC2)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253445	CN1C(=O)N(C)c2[nH]c(CCS)nc2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253447	CN1C(=O)N(C)c2[nH]c(CCCc3ccc(cc3)[N+](=O)[O-])nc2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253449	C[C@H]1CC[C@@]2(NC1)O[C@@H]3C[C@@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6(C)[C@H]5CC[C@@]4(C)[C@H]3[C@H]2C)OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253450	C[C@H]1CC(C)(C)C[C@@](C1)(OCCN2CCCCC2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253453	CN(CC(=O)O)Cc1c[nH]c2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253454	N[C@@H](CSC(=O)c1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253456	NCCSC(c1ccccc1)c2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253462	C\C(=N/[N+](C)(C)C)\c1ccc(C)c(C)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253464	OC(=O)[C@@H]1CCCN1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253473	O=C(CSc1nc2ccccc2c3ccccc13)c4ccccc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253474	CC(C)(CC(=O)Nc1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253477	Cc1ccc(C)c(c1)C(=N)c2ccccc2Cc3ccccc3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4253478	N=C(c1ccc2ccccc2c1)c3ccccc3Cc4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253479	Cc1ccccc1C(=N)c2ccccc2Cc3cccc4ccccc34	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253480	Cc1cc(C)cc(c1)C(=N)c2ccccc2Cc3cccc4ccccc34	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253481	Cc1ccc(C(=N)c2ccccc2Cc3cccc4ccccc34)c5ccccc15	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4253482	CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253485	CN1C(=O)N(C)c2[nH]c(SCCN3C(=O)c4ccccc4C3=O)nc2C1=S	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253486	CN1C(=O)N(C)c2[nH]c(SCCCc3ccccc3)nc2C1=S	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253487	OC(=O)[C@@H]1CCCN1Cc2c[nH]c3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253490	COc1nc(N)nc2c1ncn2[C@@H]3C[C@H](O)[C@@H](CO)O3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253491	CN(C)CCCN1c2ccccc2C(C)(C)c3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253492	CN(C)Cc1cc(ccc1C(O)(c2ccccc2)c3ccccc3)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253494	Cc1ccc(cc1)S(=O)(=O)O[C@H]2CN3CCC2CC3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253499	CC(=O)Nc1ccc(cc1)S(=O)(=O)N=S(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253503	C(=N/c1cnc2ccccc2c1)/c3ccc4ccccc4n3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253509	OC(=O)CSc1ncccc1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253514	OC(=O)c1nnsc1c2csnn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253517	NC[C@H]1O[C@@H](C[C@@H]1O)n2cnc3c(N)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253522	[O-][N+](=O)c1cccc2C(=O)N(C(=O)c12)c3ncn[nH]3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253523	OC(=O)CCNc1ccccc1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253527	CN1C(=O)N(C)c2[nH]c(CS(=O)(=O)Cc3nc4C(=O)N(C)C(=O)N(C)c4[nH]3)nc2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253528	CN1C(=O)N(C)c2[nH]c(nc2C1=O)[C@@H]3CC(=O)C[C@@H](N3)c4nc5C(=O)N(C)C(=O)N(C)c5[nH]4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253530	OC(=O)[C@H](Cc1ccc(O)c(c1)[N+](=O)[O-])N2C(=O)c3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253535	CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@H]2C(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253537	CN(C)CCSS(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253539	NC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n2cnc3c(O)nc(N)nc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253543	OC(=O)[C@@H]1CCCN1Cc2ccc3OCOc3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253552	Cc1cc(Cl)nc2ccc(Cc3ccc4nc(Cl)cc(C)c4c3)cc12	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253555	NC(=O)[C@@H]1CCCN1Cc2ccc3OCOc3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253556	O=C1Oc2cc(ccc2c3ccccc13)\N=C/c4ccc5OCOc5c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253567	Cc1nc(O)c(Cc2ccccc2O)c(n1)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253568	Oc1ccc2ccccc2c1Cc3c(O)nc(S)nc3c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253570	OCCCC[C@H]1N[C@@H](Cc2c1[nH]c3ccccc23)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253571	OC(=O)CSCc1cccc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253572	C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@H]1C\C(=N\O)\[C@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253579	OC(=O)C(=O)Cc1ccc2OCOc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253582	C(Cc1c[nH]cn1)Nc2ncnc3[nH]cnc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253584	C[C@@H](SCc1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253595	CC(CO)(CO)\N=C/c1cc(I)cc(I)c1O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253600	CN(CC(=O)O)CC1=C(O)C(=O)C=C(CO)O1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253603	NCCc1c[nH]c2ccc(OC(=O)C(=O)O)cc12	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253605	OC(=O)c1ccc(cc1)n2nc3NC(=N)NC(=N)c3n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253606	N[C@@H](CC(=O)c1ccc(N)c(O)c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253608	CC1CCN(CC(=O)N2c3ccccc3Sc4cc5ccccc5cc24)CC1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4253609	CN1CCN(CC(=O)N2c3ccccc3Sc4cc5ccccc5cc24)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253610	CN(Cc1ccccc1)Cn2ccnc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253617	C\C(=N\S(=O)(=O)c1ccc(Cl)c(Cl)c1)\OCC(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253620	Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(c4)S(=O)(=O)N)cc1S(=O)(=O)O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253624	NS(=O)(=O)c1ccc(cc1)N2[C@H](NC(=N)NC2=N)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253625	Clc1ccc(cc1)[C@H]2NC(=N)NC(=N)N2c3ccc(cc3)S(=O)(=O)Nc4ncccn4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253626	OC1=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c4ccc(Cl)cc4)C(=O)c5ccccc5C1=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253629	Nc1nc(N)c(N=Nc2ccc(C(=O)O)c(O)c2)c(N)n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253630	NCCSc1nc2ccccc2s1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253631	O\N=C(\Cc1c[nH]nn1)/C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253633	OC(=O)CN1C(=O)O[C@H](C1=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253634	N[C@@](CC(=O)O)(Cc1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253635	OC(=O)[C@H](C1NCCS1)N2C(=O)c3ccccc3C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253636	OC(=O)[C@H](C1NCCS1)N2Cc3ccccc3C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253640	Nc1cccc(OCc2nc(N)nc(N)c2c3ccc(Cl)cc3)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253641	C(CSc1nc2ccccc2s1)Nc3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253643	OCC1=CC(=O)C(=C(CN2CC[C@H](C2)C(=O)O)O1)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253648	NCCC[C@@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253656	CCOC(=O)[C@H]1[C@H](O)C[C@H]2[C@H]1c3ccccc3c4ccccc24	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253657	CN1C(=N)Nc2c(nc(OCc3ccccc3)n2[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]4O)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253659	OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C2c3ccc(O)cc3Oc4cc(O)ccc24	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253660	OC(=O)[C@H]1CCCC[C@@H]1C2=C3C=CC(=O)C(=C3Oc4c(O)c(O)ccc24)O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253661	OC(=O)\C=C/C1=C2C=CC(=O)C(=C2Oc3c(O)c(O)ccc13)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253662	C[C@@H]1[C@H]2C=CC1[C@H]([C@@H]2C(=O)O)C3=C4C=CC(=O)C(=C4Oc5c(O)c(O)ccc35)O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253663	OC(=O)CCC1=C2C=CC(=O)C(=C2Oc3c(O)c(O)ccc13)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253667	OC(=O)c1nnsc1c2ccc(cc2)c3snnc3C(=O)O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253668	OC(=O)[C@@H]1[C@@H]([C@@H]2C(=O)C[C@H]1C2=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253670	O=C(NCc1cccs1)O[C@H]2C[C@H]3CC[C@@H]2C3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253672	OP(=O)(O)CNC(=O)c1cccnc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253673	OC(=O)c1ccccc1\C=N/N=C2c3ccccc3c4ccccc24	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253675	OC(=O)c1ccc(\C=N/N=C2c3ccccc3c4ccccc24)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253679	C[C@@H]1CC[C@]23CCC(=O)C2[C@@]1(C)[C@H](C[C@@](C)(C=C)[C@H](O)[C@H]3C)OC(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253680	N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n2cnc3c(N)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253681	[O-][N+](=O)c1ccc2c(Cc3cc(ccc23)\N=C/c4ccc5OCOc5c4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253688	C[N+]1(C)CCc2cc(O)c(O)cc2[C@H]1Cc3ccc(O)c(O)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253689	COc1cc2N3[C@@H]4C5[C@H](CC3=O)OCC=C6C[N@@+]7(C)CC[C@]4(c2cc1OC)[C@@]7(O)C[C@@H]56	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253690	COC(=O)[C@H]1[C@H](CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12)OS(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253691	OC(=O)C[C@H]1OCC=C2CN3CC[C@@]45[C@@H]3C[C@@H]2[C@@H]1[C@H]4Nc6ccccc56	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253692	COc1cc2N[C@@H]3[C@@H]4[C@@H](CC(=O)O)OCC=C5CN6CC[C@]3([C@@H]6C[C@H]45)c2cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253700	N[C@@H](CSC1c2ccccc2c3ccccc13)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253702	C[N+](C)(C)C(C1=CCCC1=O)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253704	NCCSCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253705	[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Cc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253706	[O-][N+](=O)c1ccc(CS(=O)Cc2ccccc2)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253707	CC(C)CNC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253709	COc1c(O)ccc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc12	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4253710	COc1cc2N3[C@@H]4C5[C@H](CC3=O)OCCC6=CN7CC[C@]4([C@@H]7C[C@H]56)c2cc1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253712	N[C@@H](CSC1(c2ccc(Cl)cc2)c3ccccc3c4ccccc14)C(=O)O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253713	OC(=O)c1ccc2c(C(=O)OC2(c3ccc(O)cc3)c4ccc(O)cc4)c1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253720	NC(=N)NC(=N)Nc1ccc(cc1)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253722	C\C(=N/CC(=O)O)\c1ccccc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253724	Nc1ncnc2c1ncn2[C@@H]3O[C@@H](CN=[N+]=[N-])[C@H]4O[C@@H]34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253726	Nc1ccc(c2ccc(Nc3cc(c(N)c4C(=O)c5ccccc5C(=O)c34)S(=O)(=O)O)cc2)c(c1)S(=O)(=O)O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253728	CCCC1c2c(Oc3ccc4ccccc4c13)ccc5ccccc25	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253729	Cc1cc(OCc2nc(N)nc(N)c2c3ccc(Cl)c(Cl)c3)ccc1[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253733	Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)O)[nH]c2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253738	OC(=O)c1ccccc1c2ccccc2C(=O)Nc3ccc4c(Cc5cc(F)ccc45)c3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253745	CC(=O)Nc1nc(O)c2nc(C=O)cnc2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253748	Oc1ccc(CNCc2ccccc2)c3cccnc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253749	CN(C)CCNc1nc2N(C)C(=O)N(C)C(=O)c2n1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253752	CN(C)CC(CN(C)C)c1ccccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253753	CN(C)CCCN1c2ccc(O)cc2Sc3ccc(Cl)cc13	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4253755	CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]4NCCc5c4[nH]c6ccc(O)cc56	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253756	N[C@@H]1[C@H]2[C@@H](CC(=O)O)OCC=C3CN4CC[C@@]1([C@H]4C[C@@H]23)C(=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253757	OC(=O)[C@]12CCN3CC4=CCO[C@@H]5CC(=O)N[C@@H]1C5[C@H]4C[C@@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253758	OC(=O)c1[nH]c2c(cc(cc2c1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253760	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253761	N#CCCCC[N+]12CN3CN(CN(C3)C1)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253764	CC(=O)Nc1nc(NC(=O)C)c2nc(CO)[nH]c2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253767	NS(=O)(=O)c1ccc(cc1)\N=C\2/C(=O)Nc3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253771	C(Sc1ncnc2[nH]cnc12)c3ccncc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253775	N[C@@H](CP(=O)(O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253776	[O-][N+](=O)c1cc2C(=O)c3ccccc3c2cc1[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253778	NS(=O)(=O)c1ccc(cc1)N=Nc2c(O)c(cc3ccccc23)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253779	NS(=O)(=O)c1ccc(cc1)N=Nc2cc3ccccc3c(C(=O)O)c2O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253783	OC(=O)c1cc(nc2ccccc12)c3ccc4cc5OCOc5cc4c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253785	COc1ccc(\C=C(/C#N)\C(=O)N)c(OC)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253786	CCOc1ccccc1\C=C(/C#N)\C(=O)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253788	CCC1=C(C[C@H]2NCCc3ccccc23)C[C@H]4N(CCc5cc(OC)c(OC)cc45)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253789	CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc23)C[C@@H]4N(CCc5ccccc45)C1	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253790	O=S1(=O)[C@H]([C@H]2C[C@@H]3c4ccccc4[C@H]2c5ccccc35)[C@H]([C@@H]1c6ccccc6)N7CCCCC7	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253792	Nc1nccc(Nc2ccc(cc2)S(=O)(=O)N)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253793	Cc1c(C)c(C)c(CC2(C)CSC2)c(CC3(C)CSC3)c1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253796	OC(=O)c1cc(nc2cc3ccccc3cc12)c4ccc(cc4)c5ccccc5	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253798	COc1ccc(OC)c(c1)c2cc(C(=O)O)c3cc4ccccc4cc3n2	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253799	CN(C)c1ccccc1CN2CCCN(Cc3ccccc3N(C)C)C2c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253800	Nc1ncnc2c1nc(SCC=C)n2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253803	Clc1ccccc1NN(Cc2ccncc2)c3ccccc3Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253806	Nc1ncnc2c1ncn2[C@H]3O[C@H]([C@@H](O)[C@H]3O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253810	Cc1ccc(cc1)S(=O)(=O)N[C@H](CO)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253823	NCCc1nc(cs1)c2nc(cs2)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253824	COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)\C(=N/O)\C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253825	OC(=O)\C(=C/c1ccncc1)\c2cccc3ccccc23	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253827	NC(=O)\C(=C/c1ccncc1)\c2cccc3ccccc23	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253828	OC(=O)CSc1ccn(Cc2ccccc2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253829	[O-][N+](=O)c1ccc(Cl)c(CNc2ncnc3c2ncn3[C@@H]4CCCCO4)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253830	C[C@@H](CCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253836	N[C@@H]([C@H](N)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253838	COC(=O)[C@]1(C)CCC(=C(CC(=O)O)C1)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253841	OC(=O)CCCOCC#C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253842	Oc1c(cc(c2cccnc12)S(=O)(=O)O)N=Nc3cccc4ccccc34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253843	C\C(=C/C(=O)O)\C=C/[C@]1(O)C(=CC(=O)CC1(C)C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253846	O=C1\C(=C\c2ccccc2)\[C@@H](NC3CCCCC3)c4ccccc14	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253849	[O-][N+](=O)c1ccc(cc1)C(=O)[C@@H](Br)[C@@H](Br)c2ccnc3ccccc23	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253851	CC(=CCNc1ncnc2c1c(cn2[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)C#N)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253852	OCCNc1nc2c(cc(Cl)cc2c3ccccc13)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253853	S=C1N[C@@H](N[C@@H](S1)c2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253857	CC1=CN(CC[C@H](N)C(=O)O)C(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253864	CN1NC(=N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c4ncnc1c24	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253868	OC[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cc(C(=N)NO)c3c(NO)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253875	CC(C)c1ccc(cc1)C(C2=C(O)c3ccccc3OC2=O)C4=C(O)c5ccccc5OC4=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253877	Cc1cc(Cc2c(C)c(C)c(Cc3cc(C)cc(c3O)C(C)(C)C)c(C)c2C)c(O)c(c1)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253883	N[C@@H](CNO)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253887	O=C(CSC1=NCCN1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253888	OC(=O)CNC(=O)[C@H]1NC(OC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253890	CC1=Cc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc2OC1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253893	C[C@H](Br)C(=O)N[C@H](CO)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253895	Cc1cc2ncn(CC(=O)O)c2cc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253898	OC(=O)Cc1c(O)ccc2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253902	Cc1c2cnccc2c(C)c3c1c4ccccc4n3CCOC(=O)c5ccccc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253905	C(Nc1ncn[nH]1)c2cccnc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253912	CC(=O)CC(=O)Nc1ccc2ccccc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253914	C(CN1CCCCC1)[C@@H]2CCCCN2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253915	Cc1sc2ccccc2[n+]1CCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253916	OCc1ccc(NCCN2CCCCC2)c3C(=O)c4ccccc4Sc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253920	CCOC(=O)Cn1c(nc2nc(Cl)c(Cl)nc12)C(F)(F)F	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253923	N[C@H](CC(=O)N)c1nnn[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253925	C\C(=N\Nc1ccc2ccccc2n1)\c3ccccc3O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253927	Oc1c(\C=N/Nc2ccc3ccccc3n2)cccc1[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253929	CN1CC[C@H](CN2c3ccccc3Sc4ccccc24)C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253931	CN(C)CC(C)(C)CN1c2ccccc2Sc3ccccc13	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4253932	CCc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253944	CN1CCN(Cc2nc3cccc4c5ccccc5c(c34)[n+]2[O-])CC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253946	CN(C)CCC[C@@H]1c2ccccc2Oc3ccc(cc13)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253948	CN1CCC[C@@H](C1)OC(=O)[C@@](O)(C2CCCC2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4253949	CN1CC[C@@H](C1)OC(=O)[C@@](O)(C2CCCC2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253950	Cn1cnc(c1Sc2nc(N)nc3c2ncn3[C@H]4C[C@H](O)[C@@H](CO)O4)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253961	C[N+](C)([O-])CCC=C1c2ccccc2CCc3ccccc13	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4253965	CCON=C1C(C)(C)C(C)(C)C(C)(C)C1(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253966	C[C@H]1CC[C@@]2(NC1)O[C@@H]3C[C@@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@H]3[C@@H]2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253969	COc1ccc2C[C@@H]3NCCc4cc5Oc6c(OC)cc7CCN(C)[C@H](Cc8ccc(Oc1c2)cc8)c7c6Oc5cc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253975	CSc1ccc2Sc3ccccc3N(CCCN(C)C)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4253976	CN1CCCC[C@@H]1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253977	NCCSC[C@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253978	N[C@@H](CC(=O)N)C(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253985	C(CSc1nc2ccccc2s1)Sc3nc4ccccc4s3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4253989	COc1ccc(NC(=S)Nc2ccccc2)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4253992	[O-][n+]1c(CN2CCCCC2)nc3cccc4c5ccccc5c1c34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4253993	CC(C)CO[C@@H]([C@H](C)Br)c1ccc2OCOc2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4253997	CN(C)S(=O)(=O)Nc1ccccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254001	CN(C)c1ccc(\C=N/NC(=O)c2cnc3ccccc3c2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254003	Cc1ccc(cc1)\C(=C\c2cccc(c2)[N+](=O)[O-])\C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254009	OC(=O)[C@@H](Br)[C@H](Br)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254012	NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254013	OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc2cccc(O)c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254015	CN(C(=O)c1ccncc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254016	OC(=O)c1ccc(C(=O)Nc2cccc3ccccc23)c(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254017	NS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254022	OC1=C([C@H](CC(=O)c2ccccc2)c3ccccc3)C(=O)Oc4ccccc14	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254029	OC(=O)c1cc(nc2ccc(Cl)cc12)c3ccc(cc3)c4ccc(cc4)c5cc(C(=O)O)c6cc(Cl)ccc6n5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254037	CSc1cccc(NC(=O)OC2CCCCCCCCCCC2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254039	C[C@H](CC(=O)O)C(C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254046	CC(=O)N[C@@H]1CONC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254052	CCCCN1CSC(=S)N(Cc2ccccc2)C1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254053	N[C@@H]([C@@H](O)c1c[nH]cn1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254058	COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=N)c12)C(=O)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4254062	COc1ccc(C[C@H]2N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]3Cc4ccc(O)c(Oc5ccc(cc5)[C@@H](O)[C@H](N(C)C(=O)[C@@H](C)NC2=O)C(=O)N3C)c4)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254063	COc1ccc(C[C@H]2N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H](N(C)C(=O)[C@@H](C)NC2=O)C(=O)N3C)cc5)c4)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254064	NS(=O)(=O)c1cc2c(N[C@H](Cc3ccccc3)NS2(=O)=O)cc1Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254067	Cc1ncc([N+](=O)[O-])n1CCN=[N+]=[N-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254074	OC(=O)c1cc2[C@H]3C([C@@H]4[C@H](c2cc1S(=O)(=O)O)[C@@]5(Cl)C(=C(Cl)[C@]4(Cl)C5(Cl)Cl)Cl)[C@]6(Cl)C(=C(Cl)[C@@]3(Cl)C6(Cl)Cl)Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254075	Cc1ccc(cc1)C2=Nc3ccccc3S[C@H](C2)c4cccc(c4)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254077	CN1C(=O)N(C)c2ncn(CCSS(=O)(=O)O)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254081	CN1CCN(CC1)c2ccncc2S(=O)(=O)N3CCN(C)CC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254089	C(Cc1nnn[nH]1)c2nnn[nH]2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254090	N1NC(=NN=C1c2nnn[nH]2)c3nnn[nH]3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254091	C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254092	C\C(=N\NS(=O)(=O)c1ccc(C)cc1)\P(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254094	O[C@H](C1CCCCN1)c2ccc(O)c(O)c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254095	Clc1ccc2Sc3ccccc3N(CCCN4CCC5(CC4)NC(=O)CS5)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4254101	OCCN1CCN(CC1)c2ccncc2S(=O)(=O)N3CCCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254102	CC(C)N1CCN(CC1)c2ccncc2S(=O)(=O)N3CCCCC3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
4254114	O=C(Nc1cccc2C(=O)c3ccccc3C(=O)c12)c4ccc5C(=O)c6ccccc6c7ncnc4c57	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254117	Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4254120	OC(=O)Cn1ccnc1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254124	CC1(C)COCN1COC2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254126	C([C@H]1CN2CCC1CC2)N3c4ccccc4Sc5ccccc35	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4254132	O[C@H](C1CCCCN1)c2cc(nc3c(Cl)cc(Cl)cc23)[C@@]45C[C@H]6CC[C@@H]4C[C@H](C6)C5	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4254138	Clc1cccc(NC(=O)Nn2cnnc2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254139	OC(=O)c1cnc2cc(OCc3ccccc3)ccc2c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254141	Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ncn[nH]2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254144	CN1CCc2ccccc2[C@@H]1Cc3ccccc3NC(=O)c4sc5ccccc5c4Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254147	Cc1cc(Cl)ccc1Nc2sc(C(=O)c3oc4ccc(Cl)cc4c3)c(N)c2C#N	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254150	CC(=O)\C=N/CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254151	NC(=N)SCc1onc(n1)c2ccc(Cl)cc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254152	COc1ccc(cc1)C(=O)N\N=C/2\C(=O)c3c(C)cc(C)cc3CC2(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254154	Nc1ccccc1SCc2csc(n2)c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254157	COc1ccc(cc1)c2nc(N)c3ncn([C@H]4O[C@@H](CO)[C@@H](O)[C@@H]4O)c3n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254158	OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254162	CC(C)c1ccccc1S(=O)c2ccccc2C(C)(C)O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254165	CS[C@@]1(SC2=NCCN2)S[C@]3(NCCN3)S1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
4254170	Cc1ccc2c(N[C@H](c3ccc(cc3)C(=O)O)c4cccn24)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254173	Oc1ccc(Br)cc1C(=O)Nc2ccc(cc2)c3cn4ccccc4n3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254180	CC(C)C(=O)CP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254181	CC(C)(C)C(=O)CP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254191	CC[C@H](c1ccccc1)c2cc(cc(c2O)C(C)(C)C)C(C)(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254194	OC(=O)c1cccc(C(=O)O)c1S(=O)Cc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254200	Cc1ccc(Nc2oc(nn2)c3ccc4OCOc4c3)c(C)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254202	OC(=O)C1=C\C(=C(\c2ccccc2)/c3cc(C(=O)O)c(O)c4ccccc34)\c5ccccc5C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254205	CC1=CC(C)(C)Nc2ccc(CSc3ccccc3)cc12	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254206	C(Sc1nnc2c3ccccc3c4ccccc4c2n1)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254208	ClC1=C(Sc2nnc3c4ccccc4c5ccccc5c3n2)C(=O)c6ccccc6C1=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254218	C[C@@H](N1CCOCC1)[C@@](O)(c2ccccc2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254221	N(\N=C(\c1ccccc1)/c2ccccn2)c3nc4ccccc4s3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254222	CC(C)N(Cc1ccccc1)S(=O)(=O)c2nc(n[nH]2)C(C)(C)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254223	OC(=O)[C@H](Cc1c[nH]cn1)NC=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254227	N#CC(=NNc1ccc2cn[nH]c2c1)C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254230	CN(C)CCCNc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254233	CN(C)Cc1ccc(cc1)C2=Cc3onc(c4ccccc4)c3C(=O)N2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254236	N#CC(=CNCCN1CCN(CC1)C=C(C#N)C#N)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254245	Nc1nc(Sc2ccc(c3nonc23)[N+](=O)[O-])c4nc[nH]c4n1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4254248	Nc1ncnc2c1ncn2[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3N=[N+]=[N-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254252	O[C@@H](CN1C(=O)c2ccccc2C1=O)C(=O)CN3C(=O)c4ccccc4C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254254	Nc1ncnc2c1nc(c3ccccc3)n2[C@H]4O[C@@H](CO)[C@@H](O)[C@H]4O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254255	COc1ccc(cc1)[C@@H](C)c2cc3OCOc3cc2O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254259	CN1CCN(CCCNN)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254264	C[S@](=N)(=O)CC[C@H](N)P(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254266	OC(=O)c1cc(nc2ccccc12)c3ccncc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254270	N(\N=C/c1cccnc1)c2nnc3c4ccccc4[nH]c3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254273	C[C@@H](N)C(=N)NO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254275	Clc1ccccc1C(Nc2cnccn2)Nc3cnccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254281	CC(C)(C)n1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C3CC3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254288	C([C@@H](Nc1cccnc1)c2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254293	c1cncc(c1)c2cc(n[nH]2)c3cc([nH]n3)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254295	Nc1ccccc1S[C@@H](C[N+](=O)[O-])c2ccc3OCOc3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254298	Nc1nc(cc(n1)c2cccc3ccccc23)c4cc(nc(N)n4)c5cccc6ccccc56	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254299	Nc1nc(cc(n1)c2cc(nc(N)n2)c3ccc4ccccc4c3)c5ccc6ccccc6c5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254300	Nc1nc(cc(n1)c2cc(nc(N)n2)c3cccc(c3)[N+](=O)[O-])c4cccc(c4)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254302	CN1CCc2nc(N)nc(c2C1)c3nc(N)nc4CCN(C)Cc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254303	Cc1c(nc(N)nc1c2nc(N)nc(C3CC3)c2C)C4CC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254304	Nc1nc(c2ccccc2)c(c3ccccc3)c(n1)c4nc(N)nc(c5ccccc5)c4c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254307	OC[C@H](CCc1c[nH]c2ccccc12)c3c[nH]c4ccccc34	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254308	Cc1cc2NC3=C(O)[C@H](OC3=Nc2cc1C)c4c[nH]c5ccc(COc6ccccc6)cc45	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254309	OC1=C2Nc3ccc(cc3N=C2O[C@@H]1c4c[nH]c5ccc(COc6ccccc6)cc45)[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254310	OC1=C2Nc3ccc(cc3N=C2O[C@@H]1c4ccc(cc4)[C@H]5OC6=Nc7cc(ccc7NC6=C5O)[N+](=O)[O-])[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254315	C[C@H](C(=O)c1ccc(Cl)cc1)c2nc3cc(C)c(C)cc3nc2O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4254316	Cc1ccc2nc(CC(=O)c3ccc4ccccc4c3)c(O)nc2c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254319	O=C(N[C@H]1CCC(=O)NC1=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254321	Clc1cccc(Cl)c1C(Nc2nncs2)Nc3nncs3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254330	Clc1cccc2c1C(=N)Nc3c(nnn23)C(=O)NCc4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254332	O[C@H](CN1CCCCC1)Cn2ccnc2[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254335	OC(=O)[C@H](CC=C)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254337	CN(C)CCC(C#N)(c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4254343	OC(=O)c1cc(nc(c1)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254346	C\C(=N/O)\c1cccc[n+]1Cc2ccccc2	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4254347	OCCSCc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254348	OC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254349	C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]([C@H](O)C[C@]34O)C5=CC(=O)OC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254350	OP(=O)(CCP(=O)(O)c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254351	C[C@@H](CCC(=O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254353	COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6CN(C)Cc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254356	NC(=O)C\C=C/CC(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254357	NC(=N)NCCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254363	C[C@@H]1[C@@H](C)N1C[C@H](O)Cn2ccnc2[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254365	CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)C(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254376	CC(C)(CCc1nc2ccccc2[nH]1)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254378	Fc1cccc(F)c1C(Nc2nncs2)Nc3nncs3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254381	Nc1nc(O)c2ncn([C@H]3C[C@H](CO)C=C3)c2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254384	Nc1ncnc2c1ncn2C[C@@H](O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254386	C[C@@H](C(=O)O)\C(=C\c1ccc2OCOc2c1)\C(=O)O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
4254389	[O-][N+](=O)c1oc(cc1)C2=Nn3c(SC2)nnc3c4ccc(Cl)cc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
4254390	Cn1cnc(c1Sc2nnc(c3cccnc3)n2C)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254395	COc1ccc2c(c1)[N](=O)C(=C(C)[N]2=O)\C(=N\NC(=S)N)\C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4254402	OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)N(C(=O)c4ccccc4)C(=N)Nc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254407	Oc1ccc(Cn2c(nc3ccccc23)c4ccc(O)cc4)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254411	Oc1ccccc1\C=C\2/NC(=O)N(\C=C/3\C(=O)Oc4ccccc4C3=O)C2=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254418	O=C(\C(=C\N1CCNC1=S)\C#N)c2ccc3ccccc3c2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254420	Oc1c(Br)cc(CCNC2=CC(=O)c3cccnc3C2=O)cc1Br	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254424	CSCC[C@@H](N)P(=O)(C)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254426	Nc1ncnc2c(nsc12)[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254427	COc1ccc(cc1)c2csc3C(=O)C4=CCC=[N+]4c23	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4254434	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4254435	FC(F)(F)C(=O)Nc1sc2C3=C(Oc4ccccc4c2c1C#N)C(=O)c5ccccc5C3=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
4302960	COc1ccccc1N2CCN(CCCCNC(=O)c3ccc(cc3)c4ccc(cc4)C(=O)C)CC2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
4302963	COc1ccc(cc1)C(=O)c2c(C)n(CCN3CCOCC3)c4cc(I)ccc24	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
4311692	[O-][N+](=O)c1cccc2c[n-]nc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4364841	CCCc1c(O)c(CC=O)ccc1OCCCOc2ccc(OCC(=O)O)cc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4392675	CC(=O)N1CC[N+](C)(C)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
4549642	CCCCN1CCC(CC1)N2C(=O)Nc3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
4564402	COc1ccc(CCCOc2cc(CCn3ccnc3)ccc2OC)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5026275	CN(CCN1CCCCCC1)CCc2ccc(Cl)c(Cl)c2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
5149140	CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
5280373	COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
5280569	Oc1ccc2C=CC(=O)Oc2c1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5280951	COC1=CC2=NC3=C(C)NCCC3=C2C=C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
5281614	OC1=C(Oc2cc(O)ccc2C1=O)c3ccc(O)c(O)c3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5281616	OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5281650	COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O)c2c1CC=C(C)C	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
5281670	OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5281708	Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
5284425	CNc1ncnc2c1ncn2[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5311064	COc1ccc(CCNC[C@H](O)c2ccc(O)cc2)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5311079	CC[C@](N)(CCC(=O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5311093	CCCCCCCC\C=C/CCCCCCCC(=O)NCc1ccc(O)c(OC)c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
5311200	Clc1ccc(cc1)N2CCN(Cc3c[nH]c4ncccc34)CC2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
5311218	N[C@@H]([C@H](OCc1ccccc1)C(=O)O)C(=O)O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
5311460	N[C@H](C(=O)O)c1ccc(O)c(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5312135	CN1\C(=C(/O)\Nc2ccccn2)\C(=O)c3ccccc3S1(=O)=O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
5327151	CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]4CCCC[C@H]4N)nc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
5328769	C[C@H](NC(=O)\C(=C\c1ccc(O)c(O)c1)\C#N)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5328770	Oc1ccc(\C=C(/C#N)\C(=O)NCCCc2ccccc2)cc1O	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
5351166	CN(C)N\N=C\1/N=CN=C1C(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5351637	Cc1ccc(N\N=C\2/C(=O)C(=Cc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O)c(C)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5351836	CN(C)S(=O)(=O)c1nc(Cl)c2[nH]cnc2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5351837	OCC[N+]([O-])(CCO)c1ncnc2nc[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5351841	C=CCNS(=O)(=O)c1ncnc2nc[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5351844	CN1C(=O)N(C)C2=N\C(=N\NN3CCN(CCO)CC3)\N=C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5351987	C\C(=C/1\C=CC=CC1=O)\NC2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5353329	CN(NO)C1=CC(=O)C(=O)C=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5353593	CN(C)c1ccc(\C=C/2\C(=O)Nc3ccccc23)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5353646	NC(=N\N=C/c1c(Cl)cccc1Cl)N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
5353685	COc1cc(\C=C(/C#N)\C(=O)c2ccc(O)c(O)c2)cc(I)c1O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5353940	Fc1ccc(cc1)C2=C(NC(=C3C=CC(=O)C=C3)N2)c4ccncc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5360696	COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
5360852	O=C1NC(=O)C=C(NN=C2C=CC(=O)C=C2)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5360959	CN1\C(=C(/O)\Nc2cc(C)on2)\C(=O)c3ccccc3S1(=O)=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5372683	OCCN1CCN(CC\C=C\2/c3ccccc3Sc4ccc(Cl)cc24)CC1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
5391140	Oc1cccc(c1)C2=CC(=O)c3ccc(O)cc3O2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5391151	CC1=C(Oc2cc(O)ccc2C1=O)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5401040	Oc1ccc(CN2C(=C3C=CC(=O)C=C3)Nc4ccccc24)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5420804	C\C\1=C\CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5459322	OS(=O)(=O)C1=C\C(=N/Nc2ccc3cc(ccc3c2)S(=O)(=O)O)\C(=O)c4ncccc14	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5459421	CCc1c2CC(C)Oc2nc3ccc(OC)cc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5459448	C[C@@H]1C(COC(=O)C)C(COC(=O)C)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5459452	CC[C@@H]1C(COC)C(COC)C2CC[C@H]3C(OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5459457	CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1CCc5ccc(Cl)cc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5459461	CCCc1cc2C3C(CN(C(=O)c4ccccc4)C3(C)C(=O)OC)C(C)c2n1Cc5cccc(Cl)c5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5459495	COC(=O)C1(C)NCC2=C(C)C(=O)C(C)C2=C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5459497	CCCCCC1=C2CNC(Cc3ccccc3)(C=C2C(C)C1=O)C(=O)OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5459504	COC(=O)C1(Cc2ccccc2)NCC3=C(C(=O)C(C)C3=C1)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5459505	COC(=O)C1(CC(C)C)NCC2=C(C(=O)C(C)C2=C1)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
5459506	CCCC1(NCC2=C(C(=O)C(C)C2=C1)c3ccccc3)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
5459508	COC(=O)C1(CC(C)C)NCC2=C(C)C(=O)C(C)C2=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5459509	CCCC1(NCC2=C(C)C(=O)C(C)C2=C1)C(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5459513	CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc5ccc(cc5)C(F)(F)F)C=C12)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5459517	C1Oc2cc3cc4Cc5ccccc5c4nc3cc2O1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5459519	COc1ccc2nc3c(Cc4ccccc34)cc2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5461328	CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@H](CC23CC3)c4cccc(OC)c4)C(=O)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5461761	CC(=O)N1CC2(CC2)CC1c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5461764	C=C(CC1(CNP(=O)(c2ccccc2)c3ccccc3)CC1)c4ccccc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5472495	CC1=C(CC(=O)O)c2cc(F)ccc2/C/1=C\c3ccc(cc3)S(=O)(=O)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5473616	Cc1c(Cl)c(N\N=C/2\C(=O)C(=Cc3ccccc23)C(=O)O)ccc1S(=O)(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5474706	COC1=CC2=C3CCNC(=C3N=C2C=C1)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
5483116	Oc1ccccc1C(=O)NN\C=C\2/C=CC=CC2=O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
5771531	C1c2ccccc2c3ccc(cc13)N=C\C=C/c4ccccc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
5771538	COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H]5CC[C@@]4(C)[C@]3(O5)[C@@H](Br)[C@@H](Br)[C@@]12C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771544	c1ccc(cc1)[C@@H]([C@H](c2ccccc2)c3cccc4c3ccc5ccccc45)c6cccc7c6ccc8ccccc78	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771559	CN(C)[C@@H]1[C@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@]3(C)O)C(=O)[C@@]2(O)C(=O)\C(=C(\O)/NCN5CCCC5)\C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771570	CC(C)[C@@H](C)\C=C/[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771618	OC(=O)\C=C(\C(=O)O)/[C@]12CCN3CC4=CCO[C@@H]5CC(=O)N[C@@H]1[C@H]5[C@H]4C[C@@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771623	CO[C@@H]1\C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C\[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)cc(O)c4c3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771634	CO[C@@H]1\C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c(CN(C)C)c(O)c4c3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771665	OC(=O)c1cc2[C@H]3[C@H]([C@@H]4[C@H](c2cc1S(=O)(=O)O)[C@@]5(Cl)C(=C(Cl)[C@]4(Cl)C5(Cl)Cl)Cl)[C@]6(Cl)C(=C(Cl)[C@@]3(Cl)C6(Cl)Cl)Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771666	CO[C@H]1\C=C/C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@@H]3[C@@H](C)[C@H]4C[C@]1(O)NC(=O)O4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771779	C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5771780	CCC\C=C(/CCC)\C(NC(=O)c1occc1)c2ccc(cc2)C(=O)OC	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
5771782	CCC\C=C(/CCC)\C(NC(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771783	CCC\C=C(/CCC)\C(NS(=O)(=O)c1cccs1)c2ccc(cc2)C(=O)OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5771785	CCCC\C=C\C(NC(=O)c1ccccc1)c2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771786	CCCC\C=C\C(NC(=O)CCc1ccccc1)c2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5771788	CCCC\C=C\C(NC(=O)c1ccc(cc1)c2ccccc2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771792	CCCC\C=C\C(NC(=O)c1cccs1)c2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771794	CCCC\C=C\C(NC(=O)Oc1cccc(c1)C(F)(F)F)c2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5771800	CCCC[C@@H]1C[C@H]1C(NC(=O)c2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771803	CCCC[C@@H]1C[C@H]1C(NC(=O)Cc2ccccc2)c3ccc(cc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771805	CCCC[C@@H]1C[C@H]1C(NC(=O)c2ccc(cc2)c3ccccc3)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771806	CCCC[C@@H]1C[C@H]1C(NC(=O)c2cccs2)c3ccc(cc3)C(F)(F)F	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5771810	CCCC[C@@H]1C[C@H]1C(NS(=O)(=O)c2cccc3cccnc23)c4ccc(cc4)c5ccccc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5771813	CCCC[C@@H]1C[C@H]1C(NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(=O)OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5771814	C[C@]1(C[C@H]1C2CCCCC2)C(NC(=O)c3cccs3)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771815	C[C@]1(C[C@H]1C2CCCCC2)C(NC(=O)c3ccccc3)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771816	C[C@]1(C[C@H]1C2CCCCC2)C(NS(=O)(=O)c3cccc4cccnc34)c5ccc(cc5)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5771817	C[C@]1(C[C@H]1C2CCCCC2)C(NC(=O)Cc3ccccc3)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771818	C[C@]1(C[C@H]1C2CCCCC2)C(NC(=O)Cc3ccc(cc3)C(F)(F)F)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771819	C\C(=C/C1CCCCC1)\C(NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771820	C\C(=C/C1CCCCC1)\C(NC(=O)c2ccc(cc2)C(F)(F)F)c3ccc(cc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771821	CCC[C@@H]1C[C@@]1(CCC)C(NP(=O)(c2ccccc2)c3ccccc3)c4ccc(Cl)cc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5771822	COC(=O)c1ccc(cc1)C(NC(=O)c2ccccc2)[C@]3(C)C[C@H]3C4CCCCC4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
5771825	CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c2occc2)c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
5771830	CCCC[C@@H]1C[C@H]1C(NC(=O)c2cccs2)c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771834	CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771836	C[C@]1(C[C@H]1C2CCCCC2)C(NC(=O)c3ccc(cc3)c4ccccc4)c5ccc(Cl)cc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771837	CCCC[C@@H]1C[C@H]1C(NC(=O)c2ccccc2)c3ccccc3C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
5771838	CCCC[C@@H]1C[C@H]1C(NC(=O)c2cccs2)c3ccccc3C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771839	CCCC[C@@H]1C[C@H]1C(NC(=O)c2occc2)c3ccccc3C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771840	CCC\C=C(/CCC)\C(NC(=O)c1ccccc1)c2ccc(cc2)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771842	CCC\C=C(/CCC)\C(NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771843	CCC\C=C(/CCC)\C(NS(=O)(=O)c1ccc(Cl)cc1)c2ccc(cc2)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771844	CCC\C=C(/CCC)\C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)C(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
5771846	CCC\C=C(/CCC)\C(NC(=O)c1cccs1)c2ccc(cc2)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771850	CCC\C=C(/CCC)\C(NC(=O)CCc1ccccc1)c2ccc(cc2)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771851	CCC\C=C(/CCC)\C(NC(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771853	CCC\C=C(/CCC)\C(NP(=O)(c1ccccc1)c2ccccc2)c3ccc(cc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
5771855	CCC\C=C(/CCC)\C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)c3ccccc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
5771857	CCC\C=C(/CCC)\C(NC(=O)c1ccccc1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
5771859	CCC\C=C(/CCC)\C(NC(=O)OCC(C)C)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
5771860	CCC\C=C(/CCC)\C(NS(=O)(=O)c1ccc(Cl)cc1)c2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6093336	CNCC[C@H](Oc1ccccc1C)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6095481	CCCC1=C(N(NC1=C2C=CC(=O)C=C2)c3ccc(O)cc3)c4ccc(O)cc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6110920	NS(=O)(=O)c1ccc(N\N=C/2\C(=O)C(=Cc3ccccc23)C(=O)O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6321302	Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@H](Oc1c25)C(=O)CC[C@@]36O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6419843	OS(=O)(=O)C1=C\C(=N/Nc2cccc3ccccc23)\C(=O)c4ncccc14	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6546298	C[N+]1(C)[C@@H]2CC(C[C@H]1[C@H]3O[C@@H]23)OC(=O)[C@@H](CO)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6560355	Nc1nc(SCc2ccc(cc2)[N+](=O)[O-])c3ncn([C@@H]4O[C@@H](CO)[C@@H](O)[C@H]4O)c3n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6568857	OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(cc4)[N+](=O)[O-])ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6575389	OC(=O)[C@H]1CCCNC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603694	CNC(=O)[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603698	Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6603700	CNC(=O)[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(NCc4ccc(N)cc4)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603701	CC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603705	N[C@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(cc1)N=[N+]=[N-])C(=O)NCC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603709	C[C@@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]34C)[C@H]1CCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6603711	NC[C@](O)(CS(=O)(=O)O)c1ccc(Cl)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603712	CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@H]1CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603714	CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603718	Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603724	NC[C@H](O)c1cc(O)c(O)cc1F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603725	CC(C)(NC(=O)CBr)[C@@H]1CCC[C@](C)(C1)NC[C@@H](O)COc2ccccc2CC=C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
6603734	C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603736	Br\C=C/1\CC[C@@H](C(=O)O1)c2cccc3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6603740	Clc1ccc(CC(=O)N2CCCC[C@H]2CN3CCCC3)cc1Cl	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
6603746	CCCCOc1cc(C[C@@H]2CNC(=O)N2)ccc1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603747	CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603758	CCNC(=O)[C@@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603759	C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC4CC4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603760	CN1[C@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603762	OC[C@@H]1O[C@H](O)[C@@H](Cl)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603763	CN1[C@@H]2CC[C@H]1CC(C2)O[C@@H](c3ccccc3)c4ccc(Cl)cc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603777	CC1=C(N2[C@@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccccc3)C2=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603778	Nc1nc(Cl)nc2c1ncn2[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603780	Nc1ncnc2c1ncn2[C@@H]3O[C@H]([C@H](O)[C@@H]3O)C(=O)NC4CC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603781	NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603787	C[C@]12[C@@H]3CC[C@@H](O3)[C@]1(C)C(=O)OC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603788	OC[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(NC4CCCC4)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603794	NS(=O)(=O)c1cc2c(N[C@H](NS2(=O)=O)[C@@H]3C[C@H]4C[C@@H]3C=C4)cc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6603797	CN1CCc2cc(O)cc3c2[C@H]1Cc4ccc(O)c(O)c34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603799	Oc1cc2CCNC[C@@H](c3ccccc3)c2cc1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603800	CN1CCc2cc(Cl)c(O)cc2[C@@H](C1)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603801	COc1cc(C[C@H](C)N)c(OC)cc1I	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603803	CCCC[C@@]1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603806	NCCC[C@](N)(C(F)F)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603809	C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@@H]4[C@@H](O)C[C@]5(C)[C@@H](CC[C@@]5(O)[C@H]4CC[C@@]3(O)C2)[C@@H]6COC(=O)C6)[C@H](O)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603810	CC[C@H](C)[C@@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603817	C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@H]1CCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603821	CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](O)c4c(Cl)ccc(O)c4C(=C3C(=O)[C@@]2(O)C(=O)\C(=C(/N)\O)\C1=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603825	OC[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3cncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603829	OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603831	CN1CC[C@@]2(C)[C@H]1N(C)c3ccc(O)cc23	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
6603832	CCN1CC[C@H](CNC(=O)c2c(O)c(CC)cc(Cl)c2OC)C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603835	COc1cc(cc(OC)c1O)[C@@H]2[C@@H]3[C@@H](COC3=O)[C@H](O[C@@H]4O[C@H]5CO[C@@H](C)O[C@]5(O)C[C@H]4O)c6cc7OCOc7cc26	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603838	CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]4NCCc5cc(OC)c(OC)cc45	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603839	CCNC(=O)[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(N)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603848	COc1cccc2OC[C@@H]3CN(CCCCN4C(=O)Nc5c(sc6ncc(nc56)c7ccccc7)C4=O)C[C@H]3c12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
6603852	CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H](O)[C@]2(C)[C@]3(O)C(=O)C[C@@](C)(O[C@@]13C)C=C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6603853	CC(C)(C(=O)O)c1ccc(cc1)[C@@H](O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603855	C[C@@H]1Cc2cc3OCOc3cc2C(=NN1)c4ccc(N)cc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6603859	NC(=N[C@H](CCC(=O)O)C(=O)O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603865	C[C@H](N)Cc1cnc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603866	CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603871	CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
6603876	CN([C@@H](CN1CCCC1)c2cccc(OCC(=O)O)c2)C(=O)Cc3ccc(Cl)c(Cl)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603879	C[NH2+]CCCCC[NH2+]CCC1C[C@H]2CCC[C@@H](C1)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603881	Fc1ccc(cc1)C(OCCCc2cnc[nH]2)c3ccc(F)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6603886	Oc1ccc(\C=C/C(=O)c2ccc(O)cc2O)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6603896	Ic1ccccc1CN[C@@H]2C3CCN(CC3)[C@H]2C(c4ccccc4)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603898	FC(F)(F)c1cc(CO[C@@H]2CCCN[C@H]2c3ccccc3)cc(c1)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
6603899	C[C@@H](C(=O)O)c1ccc(C[C@@H]2CCCC2=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603901	CCCc1c(O)c(ccc1OCCCOc2ccc(OCC(=O)O)cc2)C(=O)C	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603905	CCOC(=O)c1ncn2c1[C@H]3CCCN3C(=O)c4cc(OC)ccc24	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603909	CC[C@H](CO)NC(=O)[C@H]1CN(C)[C@H]2Cc3cn(C)c4cccc(C2=C1)c34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603910	CN(C)S(=O)(=O)C[C@H]1C[C@@H]2[C@H](Cc3cn(C)c4cccc2c34)N(C)C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603912	COc1ccc2C[C@@H]3NCC[C@]4(CCCC[C@H]34)c2c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
6603914	Cc1ccccc1CNc2ncnc3c2ncn3[C@@H]4O[C@@H](CO)[C@H](O)[C@@H]4O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603915	COc1ccccc1N2CCN(CCN(C(=O)c3ccc(F)cc3)c4ccccn4)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
6603916	COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@H](Oc1c25)C(=O)CC[C@@]36O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603917	CC(C)[C@H](N)COc1c(C)cccc1C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603921	CC[C@H](CO)NC(=O)[C@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603923	NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603925	CNc1ncnc2c1ncn2[C@H]3C[C@@H](OP(=O)(O)[O-])[C@H](COP(=O)(O)[O-])O3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603929	COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6603931	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603936	CC(C)[C@@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@@]2(O)C(=O)\C(=C(\N)/O)\C1=O)O)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603937	Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@]56[C@@H](Oc1c25)c7[nH]c8ccccc8c7C[C@]36O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
6603944	CC1(C)CCC(CC1)NC(=O)[C@H](N)CCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603946	N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
6603948	COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6603949	O=C1OC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603951	NC(=O)CN1C[C@@H](O)CC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603952	C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@@H]4[C@@H](O)C[C@]5(C)[C@@H](CC[C@@]5(O)[C@H]4CC[C@@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603953	Nc1nc(Nc2ccccc2)nc3c1ncn3[C@@H]4O[C@@H](CO)[C@H](O)[C@@H]4O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603954	CCCN(CCc1ccccc1)[C@H]2CCc3c(O)cccc3C2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
6603956	OC[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(Nc4ccccc4)ncnc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603961	N[C@H](Cc1cccc(c1)c2ccccc2CP(=O)(O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603965	CC(=O)O[C@@H]1C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3C[C@H]([C@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@]2(C)C[C@H]1[N+]6(C)CCCCC6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603966	C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@H]3CC[C@H]4C(=O)CO	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603969	C[C@@H](Cc1ccccc1)Nc2ncnc3c2ncn3[C@@H]4O[C@@H](CO)[C@H](O)[C@@H]4O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603972	COc1cc2nc(nc(N)c2cc1OC)N3CC[N+](=CC3)C(=O)c4occc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603975	NC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4N)O[C@H]2CO)[C@H](N)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603976	CCCN[C@@H](C)C(=O)Nc1ccccc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6603986	CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)\C=C/c4ccccc4)c2O)c1O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
6603991	CO[C@@]1(COc2ccccc2O1)C3=NCCN3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6603995	Nc1ncnc2c1ncn2[C@@H]3CCCO3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604003	CN1CCc2c(Cl)c(O)c(O)cc2[C@@H](C1)c3cccc(C)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604004	CN1CCc2cc(O)c(O)cc2[C@@H](C1)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604008	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@@]45CCC(=O)O5)[C@H]13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604010	CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c3cccc(O)c3)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604016	Cc1cccc(\C=C/c2ccccc2)n1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
6604019	CCN(CC)C(=O)N[C@H]1C[C@@H]2[C@H](Cc3c[nH]c4cccc2c34)N(C)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604022	C[C@@H]1C(=O)N(C)C(=O)c2nc[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604025	Oc1ccc(C[C@H](C#N)C(=O)N2CCc3ccccc23)cc1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6604035	CC(C)(C)c1ccc(cc1)[C@@H](O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
6604040	COc1ccc2[C@@H]3CC[C@]4(C)[C@@H](CC[C@H]4[C@H]3CCc2c1)NCCCCCCN5C(=O)C=CC5=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604042	C[C@H](N)CN1CCc2ccc(Br)cc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604046	N[C@H](CN1C=CC(=O)NC1=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604186	NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@H]([C@@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604195	CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@]3(C)O)C(=O)[C@@]2(O)C(=O)\C(=C(/N)\O)\C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604196	CN(C)[C@@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]2(O)C(=O)\C(=C(\N)/O)\C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604206	NS(=O)(=O)c1cc2c(N[C@H](Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604220	CC[C@H](Cc1c(I)cc(I)c(N)c1I)C(=O)O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604226	C[C@H]1CC[C@@]2(NC1)O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@@H]2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604227	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604228	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604259	CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@]2(O)[C@H]7CCCN7C1=O)C(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6604288	CN(C)[C@@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@@]2(O)C(=O)\C(=C(\O)/NCN[C@@H](CCCCN)C(=O)O)\C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604308	O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H]([C@H]1O)[C@@H]23	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604317	CN[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O[C@@H]2[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@H](C)[C@]2(O)C=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604320	CN[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604341	CN(C)[C@@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=C3C(=O)[C@@]2(O)C(=O)\C(=C(\N)/O)\C1=O)O)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604345	C[C@@H]1C(=O)O[C@@H]2C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604356	CCN(CC)C(=O)N[C@@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
6604364	NC(=NC[C@@H]1COC2(CCCCC2)O1)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604377	CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6604413	CCCCCCCCN[C@@H](C)[C@H](O)c1ccc(SC(C)C)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6604415	COC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6604435	C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604437	OC(=O)\C=C/c1ccc(Cn2ccnc2)cc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604452	S=C(NC1CCCCC1)N2CCC(CC2)[C@H]3C=NC=N3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6604625	COc1cc(cc(OC)c1O)[C@H]2[C@H]3[C@@H](COC3=O)[C@H](O[C@@H]4O[C@H]5CO[C@@H](C)O[C@@H]5[C@@H](O)[C@H]4O)c6cc7OCOc7cc26	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
6604661	CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@H]1CC(=O)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604697	CC[C@@H](CO)NC(=O)[C@@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
6604705	CC(=C)[C@H]1CN[C@@H]([C@@H]1CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604707	CC1=C(C[C@@H](N)C(=O)O)C(=O)NO1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604721	Fc1ccc(cc1)C(OCCN2CCN(C\C=C/c3ccccc3)CC2)c4ccc(F)cc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
6604729	C(CN1CCN(C\C=C/c2ccccc2)CC1)OC(c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
6604746	C[C@]12Cc3cnoc3C=C1CC[C@H]4[C@H]2CC[C@]5(C)[C@H]4CC[C@@]5(O)C#C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6604752	C[C@@H](C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c3ccc(Br)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604754	Oc1ccc2C[C@@H]3N(CC4CC4)CC[C@]56[C@@H](Oc1c25)c7c(C[C@]36O)c8ccccc8n7Cc9ccccc9	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6604779	O[C@H](CNCCOc1ccc(OCC(=O)O)cc1)COc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604782	CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@@H]2CCCO)c(O)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6604789	Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c4ccccc14	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604802	N[C@@H](C(=O)O)c1cc(O)ccc1Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6604811	C[C@@H]1O[C@H](O[C@@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@@H](O)[C@H](O)[C@H]1O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604817	CNC(=O)[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604836	CNc1ccc2oc(C[C@H]3O[C@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c5ccc[nH]5)[C@H](C)C[C@H]4C)nc2c1C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6604846	NC(=Nc1ccc2[nH]c3[C@H]4Oc5c(O)ccc6C[C@@H]7N(CC8CC8)CC[C@]4(c56)[C@]7(O)Cc3c2c1)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
6604847	CCN(CC)c1ncnc2c1ncn2[C@@H]3O[C@@H](COP(=O)(O)OP(=O)(O)C(Br)(Br)P(=O)(O)O)[C@H](O)[C@H]3O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604856	CC[N+](CC)(CC)CCOc1ccc(\C=C/c2ccccc2)cc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
6604879	C[C@@H](CCO)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
6604881	COC(=O)C1=C(C)NC(=C([C@@H]1c2ccccc2C(F)(F)F)[N+](=O)[O-])C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6604902	CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
6604903	OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)n2cnc3c(NC4CCCC4)nc(Cl)nc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
7973380	CN(CCc1ccccn1)Cc2ccc(Cl)cc2Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
7974123	CCOC(=O)C1CCN(CC1)C(=O)c2ccccc2NC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
7974274	COC(=O)CN1C=NC(=O)C(=C1\C=C\N(C)C)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
7974411	CC(N1C(=O)c2ccccc2C1=O)C(=O)NC3=C(C)N(C)N(C3=O)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
7974907	COc1ccc2CCc3sc(NC(=O)c4cccs4)nc3c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
7975336	Cc1cccc(OCCCCCn2ccnc2)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
7976748	COc1ccc(cc1)C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c4ccc(C)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
7976966	Cc1ccc(OCCOCCn2ccnc2)c(Br)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
7977024	OC(=O)CP(=O)(O)c1ccc(Cl)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
7978231	Cc1onc(c1C(=O)Nc2ccc3OCOc3c2)c4c(Cl)cccc4Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
9595221	N\C(=N/O)\c1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c3ncnc(NO)c13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
9604987	CC1=N\C(=N/Nc2cc(ccc2S(=O)(=O)[O-])S(=O)(=O)[O-])\C(=C(C=O)C1=O)COP(=O)([O-])[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
9604993	COc1cccc(C=NC=Nc2cccc(OC)c2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11110645	CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11110647	CN(C)CC\C=C\1/c2ccccc2Sc3ccc(Cl)cc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11110654	CNCCC=C1c2ccccc2CCc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11110663	OC(=O)CCCCCCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110666	COc1ccc2[nH]c3CNCCc3c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11110669	CCN1C(=O)N(CC)c2nc([nH]c2C1=O)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11110670	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110671	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110682	CN1C(=O)N(CC=C)C(=O)c2c1nc(c3ccc(cc3)S(=O)(=O)O)n2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110691	NC\C=C/C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110704	CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110721	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110729	Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11110742	NC1=Nc2c(ncn2COCCO)C(=O)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110752	CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C1CCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11110757	CC(=O)Nc1nnc(s1)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110759	COC(=O)C1=CCCN(C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110760	CCS(=O)(=O)Nc1cccc(c1)C(=C2CCCCC2)c3cnc[nH]3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11110771	NCCCP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11110777	N[C@@H](CC=C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110779	NCCCCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110780	CC(C)(C)c1onc(OCP(=O)(O)O)c1CC(N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110791	CC(=O)NCCc1ccc(O)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110797	Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110800	CCC1(CCC(=O)NC1=O)c2ccc(N)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110801	NC1CCN(O)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110809	CC(C)(NC(=O)CBr)C1CCC[C@](C)(C1)NCC(O)COc2ccccc2CC=C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11110827	C[C@H]1CC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11110832	Br\C=C\1/CCC(C(=O)O1)c2cccc3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11110840	N\C(=N/C(=O)c1nc(Cl)c(N)nc1N)\NCc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11110842	CCCCS(=N)(=O)CCC(N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110844	CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110868	COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11110891	OCC1O[C@H](O)C(Cl)C(O)C1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110905	OC(=O)\C=C/c1ccc(O)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110915	NC1CONC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110917	O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110923	NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110940	NC(=O)N1c2ccccc2C=Cc3ccccc13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110944	C[N+](C)(C)CCOC(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110954	Nc1nc(Cl)nc2c1ncn2[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110963	Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11110965	CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11110979	CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11110988	OC[C@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3c(NC4CCCC4)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11110991	CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111010	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCCC4)ncnc23	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11111022	Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11111028	CCCN1C(=O)N(CCC)c2ncn(C)c2C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111030	CCCC[C@]1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)C3CCCC3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111035	CN1C(=O)N(CC#C)C(=O)c2c1ncn2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111045	CC[C@@H](C)C1CN[C@@H]([C@H]1CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111047	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111068	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111072	CN(C)CC\C=C\1/c2ccccc2COc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111073	CC(N)[C@H](O)c1ccc(O)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111075	CN1C(=O)Nc2ncn(C)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111079	CC1(C)CCC=[N+]1[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111104	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111115	N[C@H](Cc1ccc(O)c(O)c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111120	NCCCCCCCCCCN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111128	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@H]4CC5CCC4C5)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111135	COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@@]5(O)C[C@H]4O)c6cc7OCOc7cc26	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111152	CCN1C(=O)C=CC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111155	CCC1(C)CC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111156	OC(=O)C1C2CCC(O2)C1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111159	CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111165	OCCN1CCN(CC\C=C\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11111174	COCCCC\C(=N\OCCN)\c1ccc(cc1)C(F)(F)F	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11111180	OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111182	CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11111196	CCCN1C(=O)N(CCCOC(=O)c2ccc(cc2)S(=O)(=O)F)c3nc([nH]c3C1=O)C4CCCC4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111200	C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111204	CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111213	NC(CCC(=O)NCS(=O)(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111225	NC1=Nc2c(ncn2COC(CO)CO)C(=O)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111226	N[C@@H](CCC(=O)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111236	NC(=N)N[C@@H](CCC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111249	COc1cc(ccc1O)C(O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111257	COc1cc(CC(=O)O)ccc1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111262	NNc1nncc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111270	NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111272	CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11111285	OC(=O)Cc1c[nH]c2ccc(O)cc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111289	NCCc1c[nH]c2ccc(O)cc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111329	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111331	CN(C)CCCN1c2ccccc2CCc3ccccc13	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111332	NC1=NC2=C(N=CC(=O)N2)C(=O)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111334	CC(C)NNC(=O)c1ccncc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111343	OC(=O)C1CCNCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111345	CCCn1c(C)c(C(=O)c2ccc3ccccc3c2)c4ccccc14	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11111370	CC1(C)CCC2=C(O1)c3ccccc3C(=O)C2=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11111385	CCN(CC)CC(=O)Nc1c(C)cccc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111399	CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111418	Cc1ccccc1CNc2ncnc3c2ncn3C4OC(CO)C(O)C4O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111431	COc1nc(C)nc(Cl)c1NC2=NCCN2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111446	NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111458	Nc1cc(nc(N)[n+]1[O-])N2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111468	COc1ccc2[nH]cc(CCNC(=O)C)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111473	CNc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111487	OC1=C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11111493	C[C@](N)(Cc1ccc(O)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111494	CC(N)(Cc1ccc(O)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111519	OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111529	CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111532	CC(=O)N[C@H](C(=O)O)C(C)(C)SN=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111549	COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111571	Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111573	NC(=O)CN1CC(O)CC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111574	C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111577	CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111599	NC(Cc1cccc(c1)c2ccccc2CP(=O)(O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111606	CC1=CCC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111616	OC(=O)CC[C@H](N1C(=O)c2ccccc2C1=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111620	CN1C(=O)N(C)c2nc([nH]c2C1=O)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111624	COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11111628	COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3C(COC3=O)[C@@H](O)c4cc5OCOc5cc24	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11111631	C[C@H](Cc1ccccc1)Nc2ncnc3c2ncn3[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111646	OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111652	CN(C)CCCN1c2ccccc2Sc3ccccc13	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11111654	NNCCc1ccccc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11111656	CC(=C)C1CCC(=CC1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111678	OC(=O)[C@@H]1CCCN[C@@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111680	CNCCCC1c2ccccc2C=Cc3ccccc13	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11111686	CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11111691	CCN(CC)CCNC(=O)c1ccc(N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111695	O=C1Oc2cc3occc3c(OCCCCc4ccccc4)c2C=C1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11111697	CCN(CC)CCOC(=O)c1ccc(N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111715	CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111721	Oc1cc(cc(c1O)[N+](=O)[O-])C(=O)c2ccccc2F	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111736	C\C(=C\C(=O)O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111737	C\C(=C/C=C\C(=C\C(=O)O)\C)\C=C/C1=C(C)CCCC1(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11111740	O=C1N2CCc3c([nH]c4ccccc34)C2=Nc5ccccc15	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111743	Oc1ccc(\C=C/c2cc(O)cc(O)c2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11111775	Nc1ccc(cc1)S(=O)(=O)Nc2ccnn2c3ccccc3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111776	Cc1cc2CCN(C(=O)Nc3ccnc4ccccc34)c2cc1Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111802	N[C@H](CO)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111824	CC1=C(CC(=O)O)c2cc(F)ccc2/C/1=C\c3ccc(cc3)S(=O)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111826	Cc1cc(C)c(\C=C\2/C(=O)Nc3ccccc23)[nH]1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11111837	Oc1noc2CNCCc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111849	CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11111850	CP(=O)([O-])C1=CC[NH2+]CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111851	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111864	CC1C(=O)N(C)C(=O)c2[nH]cnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111870	Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111874	CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111888	CN1C(=O)NC(=O)c2c1ncn2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111890	Oc1ccc(CC(C#N)C(=O)N2CCc3ccccc23)cc1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111898	OC(=O)CNC(=O)C(CS)Cc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111901	Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111932	C\C(=C/[C@@]1(C)SC(=O)C(=C1O)C)\C=C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111937	COc1ccccc1N2CCN(CCCNC3=C(C)C(=O)N(C)C(=O)N3C)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111950	COc1ccc2C3CC[C@]4(C)[C@H](CCC4C3CCc2c1)NCCCCCCN5C(=O)C=CC5=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11111951	OC(=O)\C=C\c1c[nH]cn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111956	COc1ccccc1NC(=O)Nc2nc(nc3ccccc23)c4cccnc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111963	NC(CN1C=CC(=O)NC1=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11111969	CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11111975	Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112095	CC(C)[C@H](C)\C=C/[C@H](C)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112097	C[C@@]12CCC(=O)C=C1CC[C@H]3[C@H]4CC[C@](O)(C(=O)CO)[C@]4(C)C[C@@H](O)[C@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112098	C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]34C)[C@H]1CC[C@]2(O)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112099	C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@H]1C[C@@H](O)[C@H]2O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112100	C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@H]1CC[C@H]2O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112102	O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112103	CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112107	CC(C)NC[C@H](O)c1ccc2ccccc2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112112	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112113	CC(=O)S[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](CC[C@]45CCC(=O)O5)[C@@H]13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112116	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112117	C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]34C)[C@H]1CC[C@]2(O)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112118	C[C@@]12CCC(=O)C=C1CC[C@H]3[C@H]4CC[C@](O)(C(=O)CO)[C@]4(C)CC(=O)[C@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112119	C[C@]12CC[C@@H]3[C@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112122	C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@H]3CCC4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112123	CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112125	NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112127	OC[C@@H]1O[C@@H](C[C@@H]1O)N2C=C(I)C(=O)NC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112139	O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112141	CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112143	C[C@@H](CN1c2ccccc2Sc3ccccc13)N(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112145	Cc1ncc(CO)c(CO)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112147	OC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112148	CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112155	N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112159	CN1N(C(=O)C=C1C)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112160	Nc1ncnc2c1ncn2[C@@H]3O[C@H]4COP(=O)(O)O[C@@H]4[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112163	Cc1cccc(Nc2ccccc2C(=O)O)c1C	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112169	COc1cc(N[C@@H](C)CCCN)c2ncccc2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11112172	CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@]3(C)c2c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112173	CCC1(C)CC(=O)NC(=O)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112174	CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@]3(C)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112176	CN(C)[C@@H]1[C@@H]2C[C@H]3C(=C(O)[C@@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112177	C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]34C)[C@H]1CC[C@H]2C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112178	COC1=CC=C2C(=CC1=O)[C@@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112183	C[C@@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@@]34C=O)[C@]1(O)CC[C@@H]2C5=CC(=O)OC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112185	C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112189	CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112191	C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@H]1CC[C@]2(O)C#C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112193	Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112195	N[C@@H]1CONC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112196	OC[C@@H]1O[C@@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112198	Nc1ccc(cc1)S(=O)(=O)Nc2nccs2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112199	COc1ccc2[C@@H]3CC[C@@]4(C)[C@H](CC[C@@]4(O)C#C)[C@H]3CCc2c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11112202	CC[C@H]1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112203	C[N+]1(C)CCC[C@H](C1)OC(=O)C(O)(c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112204	CCC1(CC)C(=O)NC=CC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112205	C[C@@]12[C@H](O)C=C[C@]3(OC1=O)[C@H]4CC[C@@]5(O)C[C@@]4(CC5=C)[C@@H]([C@H]23)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112206	NS(=O)(=O)c1cc(ccc1Cl)[C@@]2(O)NC(=O)c3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112207	C[C@@H]1CC[C@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]2[C@@H]1C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112209	CC[C@]1(C)CC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112210	CCC[C@@](C)(COC(=O)N)COC(=O)NC(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112214	CN1[C@@H](c2ccc(Cl)cc2)S(=O)(=O)CCC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112217	CN1N(C(=O)C(=C1C)N)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112219	C[C@H]1C[C@H]2[C@H]3CC[C@](O)(C(=O)CO)[C@]3(C)C[C@@H](O)[C@@H]2[C@]4(C)C=CC(=O)C=C14	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112220	CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112222	COc1ccc2c(OC)c3ccoc3nc2c1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112226	CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@H]2C[C@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@@H]4C[C@H]3[C@H]([C@@H]2OC)C(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112228	CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112229	CN1C(=O)C[C@@H](C1=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112231	COc1ccc2nccc(C(=O)O)c2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112233	CN(C)Cc1c[nH]c2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112237	C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112239	CCOc1ccc2NC(C)(C)C=C(C)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112240	COc1cc2C=CC(=O)Oc2cc1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112242	COc1ccccc1OC[C@H](O)CO	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112243	CNC[C@H](O)c1ccc(O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112244	CCOC(=O)c1ccc(N)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112248	OC[C@H](O)[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112250	NC(=O)N[C@H]1NC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112251	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112252	Oc1ccc(OCc2ccccc2)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112254	CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112255	CC[C@H](CO)NC(=O)[C@@H]1CN(C)[C@H]2Cc3c[nH]c4cccc(C2=C1)c34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112256	CN(C)CC[C@H](c1ccc(Cl)cc1)c2ccccn2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112257	CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@](C)(O)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@]1(C)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112261	O[C@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112264	NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112268	COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112270	CCC1(C(=O)NCNC1=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112271	CC[N@+]1(C)CCC[C@H](C1)OC(=O)C(O)(c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112272	CC[C@]1(CCC(=O)NC1=O)c2ccc(N)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112276	CN1C(=O)OC(C)(C)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112277	Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112278	Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112281	C[C@H](CCC(=O)O)[C@H]1CCC2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112282	COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112284	CCN1CCC[C@H](C1)OC(=O)C(c2ccccc2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112290	CN(C)CC[C@@H](c1ccccc1)c2ccccn2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112291	CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112292	NS(=O)(=O)c1cc2c(N[C@H](NS2(=O)=O)C(Cl)Cl)cc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112294	CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112300	C[C@@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112302	Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112303	CC(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112307	CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11112309	O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112311	C[C@H](N)[C@@H](O)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112313	COc1c2OC(=O)C=Cc2cc3ccoc13	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11112316	CN1CCN(CC1)C(c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112317	CO[C@@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112319	CNCCC=C1c2ccccc2C=Cc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112321	C[N+]1(C)CCO[C@@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@]4(O)C[N+](C)(C)CCO4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112322	C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@]1(C)O)[C@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112323	CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112328	CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112330	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112331	CN(C)CCO[C@@H](c1ccccc1)c2ccccc2C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112333	CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@]4(F)[C@H](O)C[C@]23C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112335	CNNCc1ccc(cc1)C(=O)NC(C)C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112336	C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112341	C[C@@]12CCC(=O)C=C1CC[C@H]3[C@H]4CC[C@](O)(C#C)[C@]4(C)CC[C@H]23	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112342	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112343	Cc1ncc([N+](=O)[O-])n1CCO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112344	C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@H]4CCC3=C2)C6=COC(=O)C=C6)[C@@H](O)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112346	CC(=C)[C@H]1CC[C@@]2(CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112347	CC(=C)[C@H]1CC[C@]2(CO)CC[C@]3(C)[C@@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]34C)[C@H]12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112350	COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)c2c1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112352	COc1cc2c(C[C@@H]3N(C)CCc4cc(O)c(OC)c2c34)cc1O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112353	CN1C(=O)N(C)c2ncn(C[C@@H](O)CO)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112355	Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11112356	COc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112357	C\C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112358	C\C=C\1/CC(=C)[C@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112362	CN1CCc2cc3OCOc3cc2[C@@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11112366	Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112368	C1CC[C@H](NC1)c2cccnc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112369	OC(=O)[C@@H]1CCCNC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112370	N[C@H](CN1C=CC(=O)C(=C1)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112372	COc1ccc(cc1OC)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112377	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112379	COc1cc(cc(OC)c1OC)[C@@H]2[C@@H]3[C@@H](COC3=O)[C@H](O)c4cc5OCOc5cc24	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11112380	CN1C(=O)N(C)c2ncn(CCO)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112381	OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112383	COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)cc3O2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112384	COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112386	C[C@@H](CN(C)C)CN1c2ccccc2CCc3ccccc13	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112388	C1C[C@H](C2=NCCN2)c3ccccc3C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112389	COc1ccc2C[C@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11112396	OC[C@@H]1O[C@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@@H](O)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112397	COc1ccccc1OC[C@H](O)COC(=O)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112401	CCNC[C@H](O)c1cccc(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112407	C[C@@H]1[C@H]2CC[C@@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@@H]4CC[C@]23CN1C)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112415	C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112418	NC(=N)N1CCc2ccccc2C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112419	C[C@@H](C[N+](C)(C)C)OC(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112422	C[N+]1(C)CC[C@H](C1)OC(=O)[C@](O)(C2CCCC2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112424	COc1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc3CC[C@@H](NC(=O)C)C4=CC(=O)C(=CC=C4c3c1OC)SC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112425	CN1C[C@H](CO)C=C2[C@@H]1Cc3c[nH]c4cccc2c34	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112426	C[C@H](O)Cn1cnc2N(C)C(=O)N(C)C(=O)c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112429	C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)O[C@@H]2CC[C@@]3(C=O)[C@H]4CC[C@@]5(C)[C@H](CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112435	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112436	C[C@@]1(O)CCOC(=O)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112438	Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112439	NS(=O)(=O)c1cc2c(N[C@@H](CC3CCCC3)NS2(=O)=O)cc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112441	Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112443	NC[C@H](O)c1ccc(O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112445	CC[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@H]1CC[C@]2(O)C#C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112447	C[C@H](N)[C@H](O)c1ccc(O)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112450	CCC[C@H]1C[C@@H](N(C)C1)C(=O)N[C@@H]([C@H](C)O)[C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112451	CNC[C@H](O)c1ccc(O)c(OC)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112453	NC(=O)OC[C@H](O)COc1ccc(Cl)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112460	CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112461	CN(C)CC[C@H](c1ccc(Br)cc1)c2ccccn2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112462	CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112465	CC[C@H](CO)NCCN[C@@H](CC)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112467	CCN(CC)[C@@H](C)CN1c2ccccc2Sc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112468	Cc1cccc(CN2CCN(CC2)[C@@H](c3ccccc3)c4ccc(Cl)cc4)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11112469	CN(C)C(=N)NC(=N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112470	NC[C@@H](CC(=O)O)c1ccc(Cl)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112471	C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112474	NCC1CCC(CC1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112477	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112479	NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4N)O[C@H]2CO)[C@@H](N)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112486	NC[C@@H]1O[C@H](COC[C@H]2[C@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]4O[C@@H](CN)[C@@H](O)[C@@H](O)[C@@H]4N)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112488	CCN(CC)CC#CCOC(=O)[C@](O)(C1CCCCC1)c2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112490	O[C@](CCN1CCCC1)(C2CCCCC2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112491	CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112493	CC[C@]12CCCN3CCc4c([C@@H]13)n(c5ccccc45)[C@@](O)(C2)C(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112495	CN1CCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11112497	C[C@@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112498	CN1N(C(=O)C(=C1C)O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112499	COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112502	CNc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112503	CN1CCCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112506	CC(C)\N=C\1/C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112508	Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)N3C(=O)Nc4ccccc34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112510	C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112511	CN1N(C(=O)C(=C1C)NC(=O)c2cccnc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112512	N[C@H](CC(=O)c1cccc(O)c1N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112514	OCCOCCN1CCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112516	CN(C(=S)Oc1ccc2ccccc2c1)c3cccc(C)c3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11112518	COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112520	COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112522	C[C@H]1C[C@H]2[C@H]3CC[C@@H](C(=O)C)[C@]3(C)C[C@@H](O)[C@@H]2[C@]4(C)CCC(=O)C=C14	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112524	CCCCc1cc2ccccc2c(OCCN(C)C)n1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112526	COc1ccc(OC)c(c1)[C@H](O)CNC(=O)CN	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112527	CC1(C)O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(O1)C(=O)CCl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112528	CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112529	NC(=N)NC(=N)N1CCOCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112531	OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112535	COc1cc2CC[C@@H](N)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112536	CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112541	CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112548	CN[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O[C@@H]2[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@H](C)[C@]2(O)C=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112549	CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112550	CC1=CC(=O)Oc2c(C)c3oc(C)cc3cc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112552	CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@@]2(O)C(=O)C(=C1O)C(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112553	CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112554	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112556	COc1cc(ccc1O)C(=O)OC2C[C@H]3CC[C@@H](C2)N3C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112557	C[N+]1([O-])[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112559	CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112561	C[C@@H]1CCC[C@H](C)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112562	C[C@@H](C(=O)O)c1ccc(c(F)c1)c2ccccc2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112563	CN[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112564	Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112565	NC(=O)c1cc[n+](CC2=C(N3[C@@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)[O-])cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112566	NS(=O)(=O)c1cc2c(N[C@@H](CSCC=C)NS2(=O)=O)cc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112569	CN(C)CCOC(=O)[C@@H](c1ccccc1)C2(O)CCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112570	CC(C)NC[C@H](O)c1cc(O)cc(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112572	COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11112575	CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112578	CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1C[C@H](O)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112581	CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112584	CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112586	C(C(C1CCCCC1)C2CCCCC2)[C@@H]3CCCCN3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112588	CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112591	NC1=NC(=O)N(C=C1)[C@@H]2CC[C@H](CO)O2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112599	CNCCCC12CCC(c3ccccc13)c4ccccc24	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112600	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112601	C[C@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112602	C[C@H](O[C@H]1[C@H](O)[C@H](CO)O[C@H](O)[C@H]1NC(=O)C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112610	CN(C)[C@@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112612	CC(C)NC[C@@H](O)COc1ccccc1CC=C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112614	CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112621	C[C@@H]1C(=O)O[C@@H]2C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36C(OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112622	CS(=O)(=O)c1ccc(cc1)[C@H](O)[C@H](CO)NC(=O)C(Cl)Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112624	CC(=O)O[C@H]1C[C@H]2CC[C@@H]3[C@@H](CC[C@@]4(C)[C@H]3C[C@H]([C@H]4OC(=O)C)[N+]5(C)CCCCC5)[C@]2(C)C[C@H]1[N+]6(C)CCCCC6	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112626	CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112627	C[S@@](=N)(=O)CC[C@@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112628	C[C@H](CN(C(=O)C)c1c(I)cc(I)c(N)c1I)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112629	C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c2cc(O)cc(O)c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112630	C1CN2C[C@H](N=C2S1)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112632	Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112635	C[C@]12Cc3cnoc3C=C1CC[C@H]4[C@H]2CC[C@@]5(C)[C@@H]4CC[C@@]5(O)C#C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112636	C[C@@H]1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112639	OC[C@@H](O)CN1CCN(CC1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112640	CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]3[C@@H]1Cc4cn(C)c5cccc3c45	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112649	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112652	COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@H]3Oc1c24	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112653	CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112660	C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@H]3[C@@H](O)C[C@@H](O[C@H]4CC[C@]5(C)[C@@H](CC[C@@H]6[C@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@H]3C)O[C@H]2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112661	Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@@H]3C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112662	CCC[C@H]1C[C@@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112664	CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@H]2[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112667	C[C@@H](C(=O)O)c1cccc(c1)C(=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112668	NC(=N)NC[C@@H]1COC2(CCCCC2)O1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112671	CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112673	CN1CCC2=C[C@H](O)[C@@H]3OC(=O)c4cc5OCOc5cc4[C@H]3[C@@H]12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112680	Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112682	CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112684	C[C@H]1CS(=O)(=O)CCN1\N=C/c2oc(cc2)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112685	CN(C)CCCSC(=N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112686	O[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5O[C@@H]1[C@@]2(CCN3CC6CCC6)c45	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112689	COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@@H](O[C@@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112693	CC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112695	Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112698	CO[C@@H]1[C@H](C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]2[C@H]1C(=O)OC)OC(=O)\C=C/c6cc(OC)c(OC)c(OC)c6	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112702	COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@@H](O[C@@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112703	NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112708	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112711	Clc1ccc([C@H](Cn2ccnc2)OCc3c(Cl)cccc3Cl)c(Cl)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112713	CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112715	CC1=CN([C@@H]2C[C@H](N=[N+]=N)[C@H](CO)O2)C(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112717	CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)N[C@@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)c1I	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112722	C[C@@H](CCc1ccccc1)NC[C@H](O)c2ccc(O)c(c2)C(=O)N	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11112724	Clc1ccc(CC[C@H](Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112725	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C/N3CCCCCC3)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112726	NC[C@@H]1O[C@@H](O[C@@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112730	COc1ccc(cc1)[C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112733	COc1cc(cc(OC)c1O)[C@@H]2[C@@H]3[C@@H](COC3=O)[C@H](O[C@H]4O[C@H]5CO[C@@H](C)O[C@H]5[C@@H](O)[C@@H]4O)c6cc7OCOc7cc26	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112735	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@@H](N)c3ccccc3)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112744	Clc1ccc([C@H](Cn2ccnc2)OCC=C)c(Cl)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112747	NC(=O)c1ncn(n1)[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112749	CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@@H](N)c3ccccc3)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112750	CCN(CC)C(=O)N[C@@H]1C[C@@H]2[C@H](Cc3c[nH]c4cccc2c34)N(C)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112758	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]4OC(=O)c5ccccc45	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112760	C[C@H]1NC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112764	CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112765	CC(C)(C)NC[C@H](O)COc1cccc2C[C@H](O)[C@H](O)Cc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112768	CCOC(=O)C1=C[C@@]2(CC)CCCN3CCc4c([C@@H]23)n1c5ccccc45	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112769	COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112770	CCC(=O)[C@@]1(C)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@H](O)C[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112772	CC1=C(N2[C@@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C2=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112776	CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@]2(O1)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112780	CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112782	COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112783	CN[C@H]1[C@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@H]2O)OC[C@@]1(C)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112785	NC[C@@H]1O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](N)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112790	CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112791	O=C(C1CCCCC1)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11112792	NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112796	CCN[C@@H]1C[C@H](N)[C@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@@H](O)[C@H]1O[C@H]3OC[C@@](C)(O)[C@@H](NC)[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112798	CNCC[C@H](Oc1ccccc1OC)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112800	O[C@](CCN1CCCCC1)(C2CCCCC2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112802	CC[C@@]1(CCCCN(C)C1)c2cccc(O)c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112803	CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11112806	NCC1(CC(=O)O)CCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112807	C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112810	N[C@H](CCC(=O)O)C=C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112812	NCc1ccccc1CC(=O)N[C@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112813	Clc1ccc(CS[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112814	COc1ccc(cc1OC2CCCC2)[C@@H]3CNC(=O)C3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112817	CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112818	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@@H]4CCCO4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112822	CC(=O)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112827	CC(C)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112831	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCNCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112837	CS(=O)(=O)c1ccc(cc1)[C@H](O)[C@H](CF)NC(=O)C(Cl)Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112838	COCC(=O)Nc1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)N(C)C[C@@H](O)CO)c1I	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112845	CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112847	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112848	OC(=O)CNC(=O)[C@@H](CS)Cc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112849	CN\C(=C/[N+](=O)[O-])\NCCSCc1csc(CN(C)C)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112854	Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)C=C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112856	CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112857	C1CN=C(N1)[C@@H]2COc3ccccc3O2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112860	CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c3cc(Cl)c(N)cc3OC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11112861	CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112862	COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)[C@@H]3CCCO3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112864	C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112865	OC(=O)COCCN1CCN(CC1)[C@@H](c2ccccc2)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112866	C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c5occc5)C(=O)CCl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112870	CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112871	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@@H]3C[C@H]2C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112878	C[C@H](O)[C@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@H](C3)C(=O)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112879	CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112880	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112882	Clc1ccc([C@H](Cn2ccnc2)OCc3csc4c(Cl)cccc34)c(Cl)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11112888	O[C@H]1CCCC[C@H]1N2CCC(CC2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112892	N[C@H](C(=O)N[C@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112895	CCN[C@@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112896	CC[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H]3CC[C@@](C(=O)OC4C[C@H]5CC[C@@H](C4)[N+]5(C)CC)(c6ccccc6)c7ccccc37	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112899	CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112902	CN(C)N=Nc1[nH]cnc1C(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112905	C[C@H](N)COc1c(C)cccc1C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112910	CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11112911	NCCc1cc[nH]n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112913	CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112914	CN(C)CCn1nnnc1SCC2=C(N3[C@@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112915	C[N+]1(C)CCC[C@H]1C(=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112918	CCN(CC)CCOC(=O)C1(CCCC1)c2ccc(cc2)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112919	CO[C@H]1[C@@H](O)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]2[C@@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112921	C[C@H](N)C(=O)Nc1c(C)cccc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11112922	CC[N+](CC)(CC)CC[C@@](O)(C1CCCCC1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11112923	COC(=O)Nc1nc2cc(SC(C)C)ccc2[nH]1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11113328	[O-][N+](=O)c1cccc2c[nH]nc12	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11113345	CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11113351	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C3CCCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113355	COc1ccc(CN(CCN(C)C)c2ccccn2)cc1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11113357	OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)n2cnc3c(NC4CCCC4)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113359	Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11113364	O=S(=O)(N1CCCNCC1)c2cccc3cnccc23	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11113366	COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11113383	N[C@H](CCC(=O)NCC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113394	NC\C=C\C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113397	N[C@]1(CC[C@@H](C1)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113404	C[C@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113405	NCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113406	NCCS(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113407	NCCS(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113408	N[C@H](CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113413	NCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113414	CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113418	N[C@@H](CO)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113421	OC(=O)C1CCCNC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113425	NC[C@H](CS(=O)(=O)O)c1ccc(Cl)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113427	Cc1onc(O)c1C[C@@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113431	C[C@H](\C=C/C=C(\C)/[C@H]1CN[C@@H]([C@@H]1CC(=O)O)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113433	N[C@@H]1CCN(O)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11113434	N[C@H]1CCN(O)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113441	N[C@@H](C(=O)O)c1ccc(C(=O)O)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113445	N[C@@H](C(=O)O)c1ccc(cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113446	N[C@H](C(=O)O)c1ccc(cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113449	N[C@@H](C(=O)O)c1ccc(O)c(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113451	N[C@@H]([C@@H]1C[C@@H]1C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113452	N[C@@H]([C@H]1C[C@@H]1C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113454	C[C@@](N)(C(=O)O)c1ccc(cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113468	NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11113469	NCCCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11113471	NCCNC(=O)c1ccc(Cl)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113482	CC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113487	Oc1ccc(\C=C(/C#N)\C(=O)NCc2ccccc2)cc1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11113495	CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@H]7CCCN7C1=O)C(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11113496	CCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11113498	Clc1cccc(Nc2nnc(c3ccccc3)c4ccccc24)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11113504	COc1cc2c(CCNC(=O)C)c[nH]c2cc1Cl	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11113507	C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113509	NCCc1c[nH]c2ccc(cc12)C(=O)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113513	COc1cc(CNC(=O)CCCC\C=C/C(C)C)ccc1O	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
11113519	CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11113525	C[N+]1(C)CCC(CC1)OC(=O)C(c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113528	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11113542	C(CN1CCN(CCOC(c2ccccc2)c3ccccc3)CC1)Cc4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11113553	OC\C=C/C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113559	CCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113562	COc1ccccc1N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11113567	CN1CCN(CC1)c2ccc3ccccc3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113570	C[C@@H](N)Cc1c[nH]cn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113572	COC(=O)C1=C(C)NC(=C([C@@H]1C)C(=O)OCCSc2ccccc2)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11113584	Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@H](Oc1c24)\C(=N\N=C/6\CC[C@]7(O)[C@@H]8Cc9ccc(O)c%10O[C@@H]6[C@@]7(CCN8CC=C)c9%10)\CC[C@@]35O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113587	CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113596	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113600	Oc1ccc(\C=C(/C#N)\C(=O)NCCCCc2ccccc2)cc1O	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11113604	CC(C)NC[C@@H](O)COc1cccc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11113605	Cc1nc(N=Nc2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11113608	C1CN(CCN1)c2ccc3ccccc3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113615	CN1CCN(CC1)c2nc3cc(ccc3n4cccc24)C(F)(F)F	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11113619	Oc1ccc(\C=C(/C#N)\C(=O)OCCc2cccs2)cc1O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11113630	N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113631	COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113636	N[C@@H](CCONC(=N)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113643	Cc1nc(N=Nc2cc(ccc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113645	COc1ccc2CN(C)CC[C@@]34C=C[C@@H](O)C[C@@H]3Oc1c24	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11113656	CCCN(CCC)[C@@H]1CCc2ccc(O)cc2C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113663	Cc1ccc2c(c1)c3CCC[C@@H]4NCCn2c34	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11113672	COc1ccc2[nH]c(I)c(CCNC(=O)C)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11113711	CCCN(C\C=C/I)[C@@H]1CCc2cccc(O)c2C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11113716	NC(CCC(=O)O)C=C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113727	CC(C)NC[C@H](O)COc1cccc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11113739	OC[C@@H](O)COc1cccc2ccccc12	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11113769	CC(C)SC(=N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113794	COC(=O)\C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@H]1[C@]2(CCN3CC6CC6)c45	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11113798	COCCNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11113799	C(C1CCNCC1)c2c[nH]cn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113805	NC(Cc1ccc(Cl)cc1)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11113823	CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11113824	Nc1c2CCCCc2nc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113842	CN1CCN2[C@@H](C1)c3ccccc3Cc4ccccc24	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11113857	CC(C)Oc1cccc(c1)N2C(=Nc3ccccc3C2=O)CCc4c[nH]c5ccc(Br)cc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11113872	COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11113875	CC[N+](C)(CC)CC(=O)Nc1c(C)cccc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113879	COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113881	O=C(N1CCCCC1)c2ccc3OCOc3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11113894	CNC(=O)[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)ncnc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113895	C[N+](C)(C)CC#CCN1CCCC1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11113921	Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11113931	COC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)[N+](=O)[O-])C(=O)OCCCN3CCC(CC3)(c4ccccc4)c5ccccc5)C	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11113933	OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11113934	C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11113935	COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113963	COc1cccc(C2=CC(=O)c3ccccc3O2)c1N	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11113966	Clc1ccc2nc(NC(=O)Cc3ccccc3)n4nc(nc4c2c1)c5occc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11113976	COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113978	CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113993	CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11113994	NCCCP(=O)(O)CC1CCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114003	OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114009	COc1ccc2[C@H]3CC[C@@]4(C)[C@H](CC[C@H]4[C@H]3CCc2c1)NCCCCCCN5C(=O)C=CC5=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11114011	COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114012	NC(=N)Nc1ccc2[nH]c3[C@H]4Oc5c(O)ccc6C[C@@H]7N(CC8CC8)CC[C@]4(c56)[C@]7(O)Cc3c2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114028	CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114036	CCCn1c(C)c(C(=O)c2cccc3ccccc23)c4ccccc14	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11114048	Cc1cc(NC(=O)Nc2ccc3c(ccn3C)c2)sn1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11114049	COc1cc2CCN(C(=O)Nc3cc(F)cc(c3)c4cccnc4)c2cc1C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11114050	COC(=O)[C@H](NC(=O)c1cc(nc2ccccc12)c3ccccc3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114052	CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N3CCCC3=O)C#N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11114053	CSc1cc2CCN(C(=O)Nc3cccnc3)c2cc1C(F)(F)F	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11114062	Cc1ccc(cc1)c2nn(CC(C)(C)C)c3ncnc(N)c23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114067	COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Cc3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114069	CC(C)(C)Cn1nc(c2ccc(Cl)cc2)c3c(N)ncnc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114071	CC(=C)CN1CC[C@@]23[C@H]4Oc5c(O)ccc(C[C@H]1[C@@]2(O)Cc6c4[nH]c7ccccc67)c35	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11114075	CC(=N)NCc1cccc(CN)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114085	CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc3onc(C)c3C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114087	Oc1cc2[C@@H](CNCCc2c(Cl)c1O)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11114089	CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
11114097	CCOC(=O)c1cncn1[C@H](C)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114114	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11114132	OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11114140	CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c3ncn(C(C)C)c3n1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114141	CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c3ncn(C(C)C)c3n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114148	CN(C)CCC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@]2(C)O[C@](C)(CC(=O)[C@@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@H]13)C=C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11114167	Oc1ccc(cc1)[C@@H]2CNCCc3c(Cl)c(O)c(O)cc23	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11114170	Oc1cc2CCN(CC=C)C[C@@H](c3ccccc3)c2cc1O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
11114172	CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4ccccn4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11114180	Cc1nc2c(OCc3ccccc3)cccn2c1CC#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114185	Nc1nc2ccc(Cl)cc2c3nc(nn13)c4occc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114188	CC(=O)Nc1ccc(O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114193	Cc1ccc(cc1)S(=O)(=O)\C=C/C#N	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
11114203	Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114205	N[C@@H](CN1C=CC(=O)N(Cc2ccc(cc2)C(=O)O)C1=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114211	COc1ccccc1N2CCN(CCCNC3=CC(=O)N(C)C(=O)N3C)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114219	Clc1cc2NC(=O)[C@H]3CNCCN3c2cc1Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11114220	OC(=O)c1ccccc1Nc2cccc(OCc3ccc4ccccc4n3)c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11114221	COc1cc2[C@H]3CC[C@@]4(C)[C@@H](O)CC[C@@H]4[C@@H]3CCc2cc1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114226	CCCCCCCCCCCCCCCC(=O)NC(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114232	C[C@@H](N)Cn1ccc2cc(F)c(Cl)cc12	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114244	CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114249	COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N3CCN(C)CC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114253	CCC(C)(C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114269	CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
11114272	N[C@H](CN1C=CC(=O)N(Cc2ccccc2C(=O)O)C1=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11114278	[O-][N+](=O)OCCNC(=O)c1cccnc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
11114281	C1CCc2c(C1)c3cccc4CNCCn2c34	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
11972257	COC(=O)[C@@]1(Cc2ccccc2)C3C(CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
11972588	C[C@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)\C(=C(\N)/O)\C(=O)[C@]3(O)C(=O)C2=C(O)c4c(O)cccc14	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11972589	OC[C@@H]1O[C@H]([C@@H](O)[C@H]1O)n2cnc3c(N[C@@H]4C[C@@H]5CC[C@H]4C5)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11972596	CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=C3C(=O)[C@@]2(O)C(=O)\C(=C(/N)\O)\C1=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
11972614	C[C@@H]1C(=O)O[C@@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14721839	Fc1ccc(NC(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14721852	CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14722629	Cn1c(SCC(=O)N2CCCC2)nnc1c3ccc(cc3)S(=O)(=O)N4CCCC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14722644	CCCCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14722652	CN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14722678	CC(C)CN1C(=Nc2ccccc2C1=O)SCc3nc(O)c4ccccc4n3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14722704	CC1CCc2c(C1)sc3nc(C)nc(N4CCN(CC4)S(=O)(=O)c5ccccc5)c23	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14722719	CC1CCc2c(C1)sc3nc(C)nc(N4CCN(CC4)S(=O)(=O)c5ccc(C)cc5)c23	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14722924	CN(c1ccc(cc1)C(=O)NCc2ccccn2)S(=O)(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14722941	CCOC(=O)c1c(C)[nH]c2c3ccccc3c(O)cc12	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14723427	CC(=O)c1cnc2c(cnn2c1C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14723709	Cc1ccccc1c2noc(n2)c3ccc(Cl)cc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14723719	C(Nc1c(nc2ccccn12)c3ccccc3)c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14723961	Cc1onc(NC(=O)CSCCO)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14723984	O=C1CCCCC(=O)c2ccccc2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14724017	COc1cc(cc(OC)c1OC)C(=O)Nc2ccc(cc2)c3oc(nn3)c4occc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14724018	COc1ccc(\C=C\c2ccncc2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14724032	CCCc1nnc(SCC(=O)N2CCCCC2)n1CCCOC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14724090	OC(CN1CCCCC1)CN2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14724096	CCCNC(=O)CSc1nc(cc(n1)C(F)(F)F)c2cccs2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14724169	CC(NC(=O)CCSc1nc(cc(n1)C(F)(F)F)c2ccc3OCOc3c2)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14725999	NC1=C(C#N)C(c2ccncc2)c3ccc(Nc4ccccc4)cc3O1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14726029	Clc1ncccc1C(=O)Nc2ccc3OC(=O)C=Cc3c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14726036	CC(=O)c1ccc(cc1)n2nnnc2SCC(=O)Nc3cccc(NC(=O)c4occc4)c3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14726055	CC(Sc1ccc(C)cc1)C(=O)NCc2cccnc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14726065	COC(Cn1c(C)c(C(=O)C)c(C(=O)C)c1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14726070	COC(=O)CC1N(CCNC1=O)C(=O)Nc2ccc(Cl)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14726414	Clc1ccc(cc1Cl)C(=O)COC(=O)c2cccnc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14726707	Cn1c(CN2CCOCC2)nnc1SCC(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14726715	CC1(C)CC(=C2C(c3ccc(F)cc3)c4cc5OCOc5cc4N=C2C1)O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14727060	Fc1ccc(cc1)c2csc(n2)N3CCN(CC3)C(=O)c4occc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14727081	c1ccc2c(c3c[nH]c4ccccc34)c5ccccc5nc2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14727162	CCOC(=O)CN1N=C(Cc2ccccc2)c3ccccc3C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14727198	Fc1ccc(Cn2c(cc3sccc23)C(=O)Nc4ccc5OCCOc5c4)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14727211	CCCc1nnc(SCC(=O)N2CCCC(C)C2)n1CC3CCCO3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
14727294	COc1ccc(NC(=O)c2cc3sccc3n2Cc4ccc(F)cc4)cc1OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14727328	Cc1nnc(NCc2occc2)s1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14729949	c1ccc2c(c1)ncn2c3ccc(cc3)c4ccnc(n4)c5ccncc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14730533	CC(C)CNc1ncnc2c1sc3nc(N4CCOCC4)c5COC(C)(C)Cc5c23	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14730920	Cc1ccc(cc1)C(=O)C2(C)C3c4cc(Br)ccc4OC(=O)C23C(=O)c5occc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14731049	O=C(NCCc1ccccc1)c2c3CCCCc3sc2\N=C\4/C(=O)Nc5ccccc45	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14731052	CCCCCOc1ccc(NC(=O)C(=O)NCCC2=CCCCC2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14731398	CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14731509	O=C(c1ccccc1)c2ccc(OCCN3C=Nc4ccccc4C3=O)cc2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14732079	Clc1ccc(Br)cc1C(=O)Nc2ccccc2N3CCN(CC3)C(=O)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14732563	COC(=O)c1ccccc1c2oc(\C=C\3/C(=O)N(N=C3c4ccccc4)c5ccccc5)cc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14732599	Cc1ccccc1NC(=O)CSc2nc(nc(n2)N3CCCCC3)N4CCCCC4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14732862	FC(F)(F)c1cc(nc(NCCc2ccccc2)n1)c3occc3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
14733827	CCOc1ccccc1NC(=O)NC2=C(C)N(C(=O)N2C)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14734225	CCCCCN1C(=Nc2cc(ccc2C1=O)C(=O)NCc3occc3)SCC(=O)c4ccccc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14734380	COc1ccc(c(OC)c1)c2nc3C(=O)N(C)C(=O)N(C)c3[nH]2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
14734451	Cc1oc(cc1)c2csc3N=C(SCc4ccccc4)N(CC=C)C(=O)c23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14734512	CN1N(C(=O)C(=C1C)NC(=O)CSc2nnnn2C)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14734950	CN1C(=O)CC(C1=O)n2cnc3cc(C)c(C)cc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14734955	C=CCN1C(=O)c2c(csc2N=C1SCc3ccc4OCOc4c3)c5occc5	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14734961	Cc1cccc(OCCn2c(nc3ccccc23)c4occc4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14735007	Cc1cnn(c1)c2ccc3nnc(c4ccc(Cl)cc4)n3n2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14735049	Clc1ccc(cc1)C(=O)N2CCN(CC2)c3ccccc3NC(=O)c4cc(Br)ccc4Cl	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14735176	COc1ccc(cc1)N2CCN(CC2)C(=C(C(=O)C)C(=O)C)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14735328	Cc1cc(Cl)ccc1OCC(=O)NCc2ccncc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14735336	[O-][N+](=O)c1ccc(Oc2cccc(\C=N\NC(=O)c3cncc(Br)c3)c2)c(c1)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14735445	COc1ccc(Nc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c5ccccc25)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14735693	CCOc1ccc(NC(=O)N2CCC(CC2)(N3CCCCC3)C(=O)N)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14735967	COc1ccc2c(c1)C(=O)Oc3c(C)c(OCC(=O)N4CCc5ccccc5C4)ccc23	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14736007	COc1ccc(OCCn2c(C)c(\C=N\n3cnnc3)c4ccccc24)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14736090	CN1C(=O)N(C)c2nc(N3CCN(CC3)c4ccccn4)n(Cc5ccccc5Cl)c2C1=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14736725	[O-][N+](=O)c1cc(\C=C(\C#N)/c2nc3ccccc3[nH]2)ccc1N4CCCC4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14737075	CC(=O)Nc1nnc(SCc2ccc(F)cc2)s1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14737258	Nc1nc(CSc2nnnn2c3ccc(Cl)cc3)nc(n1)N4CCOCC4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14737445	CCOC(=O)c1ccc(NC(=O)C2(CCOCC2)c3ccc(OC)cc3)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14737451	C\C(=N/NC(=O)c1[nH]c2c(cc(C)cc2c1c3ccccc3)[N+](=O)[O-])\c4cccnc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14737474	COc1ccc2c(CCc3sc(NC(=O)c4ccc(C)cc4)nc23)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14738016	Cc1ccc(cc1)S(=O)(=O)C2=Cc3ccccc3O/C/2=N\c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14738036	CCCCN(C1CCN(CC1)C(=O)C)C(=O)Nc2ccc(OCC)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14738417	CCOc1cc2NC(=O)N(CCC(=O)NCc3ccc(OC)cc3)C(=O)c2cc1OCC	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
14738475	COc1cc2NC(=O)N(CCC(=O)N3CCC(CC3)N4CCCCC4)C(=O)c2cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14738495	Cc1cccc(NC(=O)CSc2nc3ccccc3c4nc(CCc5c(C)n[nH]c5C)nn24)c1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14738943	OCCCNC(=O)c1ccccc1c2ccccc2C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14738954	COc1cccc(Nc2nc(cs2)c3ccc(O)cc3)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14739769	Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(=O)N)c1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14739772	CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCN(CC3)\C(=N\CC=C)\S	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14739806	COc1ccc(cc1)S(=O)(=O)Nc2cc3c4C(=O)CC(C)(C)Cc4oc3c5ccccc25	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14739946	Nc1ccc(cc1)N2CCN(CC2)C(=O)c3occc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14740345	Clc1cccc(CSCC(=O)NCc2ccc3OCOc3c2)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14740797	CN(C)c1ccc(\C=N\N2C(N(O)C(=O)Nc3ccc(cc3)[N+](=O)[O-])C(C)(C)SC2=S)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14740866	Cc1ccc(cc1)C(=O)c2oc3nc(C)cc(C)c3c2N	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14740880	CC1CCN(CC1)S(=O)(=O)c2ccc3c4ccc(cc4C(=NO)c3c2)S(=O)(=O)N5CCC(C)CC5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14740893	Fc1ccc(OCC(=O)Nc2nnc(s2)c3ccncc3)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14740913	CN1C(=O)N(C)c2nc(N3CCN(CC3)c4ccccn4)n(Cc5ccc(Cl)cc5Cl)c2C1=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14740921	Nc1nc(O)cc(n1)N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14740943	COc1ccc(cc1)c2c(C)[n+]([O-])c3CCCCc3[n+]2[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14740990	OC(=O)CCCCCNC(=O)c1ccccc1Br	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14741009	COc1ccc2nc(SCC(=O)NN)cc(C)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
14741011	CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)n2)c(C#N)c1C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14741016	Cc1cc(C)c(C#N)c(OCC(=O)c2ccc(Br)cc2)n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14741041	CCCOc1ccc(cc1)c2oc(NCCCn3ccnc3)c(n2)C#N	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14741054	CC1CCc2c(C1)scc2C(=O)Nc3nccs3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
14741084	CCCCCn1c(N)c(C(=O)NCc2cccs2)c3nc4ccccc4nc13	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14741109	COc1ccc(cc1)N2CCN(CC2)c3oc(Cc4ccccc4)nc3C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14741194	Cc1ccc(cc1)C2CC(=O)c3cnc(nc3C2)N4CCc5ccccc5C4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14741259	CCOc1ccc(cc1)C(=O)CCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14741260	CCN(CC)c1ccc(SS(=O)(=O)O)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14741574	O=C1CC(Cc2nc(ncc12)N3CCc4ccccc4C3)c5ccccc5	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14741592	CCc1c(C)c(C#N)c2nc3ccccc3n2c1N4CCN(CC4)c5cc(C)ccn5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14741642	CC(C)CCn1c(N)c(C(=O)NCc2cccs2)c3nc4ccccc4nc13	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
14741666	C\C(=C/1\C(=O)NC(=O)N(CC=C)C1=O)\NCCCN2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14741799	CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)c2C#N)c(C#N)c1C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14741988	CCOC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14742007	C(Cc1ccncc1)Sc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14742037	COc1c(N2CCN(C(C)C2)\C(=N\c3ccccc3)\S)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14742044	Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14742057	CC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4)ccc3n2C)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14742061	COc1ccc(cc1)C(=O)Nc2ccc3c(c2)nc(CN4CCN(CC4)C(=O)C)n3C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14742112	CCc1nc(SCC(=O)c2ccc(Cl)s2)c3oc4ccccc4c3n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14742169	CCc1nc(SCC(=O)c2cccs2)c3oc4ccccc4c3n1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14742360	CCOC(=O)C(NC(=O)C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14742372	CC1SC(=NC1=O)NC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14742475	Clc1ccc(C2=Nc3ccccc3C(=O)N2CCCn4ccnc4)c(Cl)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14742667	COc1ccc(cc1)N2CCN(CC2)c3oc(Cc4cccc5ccccc45)nc3C#N	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14742703	CON1C(=Nc2ccccc2C1=O)SCc3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
14742821	Fc1ccc(cc1)N2C(=O)NC(=O)C3=C2NC(=O)C3(NC(=O)c4cccnc4)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14742869	CCc1ccc(NC(=O)CC2C(=O)NC3=C2C(=O)N(C)C(=O)N3C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14743076	C[C@H](Nc1ncnc2sc3CCCc3c12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14743116	Cc1nc(SCC(=O)c2ccc(Cl)s2)c3oc4ccccc4c3n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14743136	COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c3nonc3C	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
14743213	Cc1ccc2[nH]c(SCC(=O)c3ccc4OCOc4c3)nc2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14743253	C(Nc1ccc2c(c1)ncn2c3ccccc3)c4cccs4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14743309	CN(C)CCN1C(C(=C(O)C1=O)C(=O)c2oc3ccccc3c2)c4ccccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14743316	CC1=C(C#N)C(NC(=O)C(C)(C)C)(C(=O)N1)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14743337	CCOc1ccc(c(OCC)c1)c2c[n+]([O-])c3CCCCc3[n+]2[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14743424	CON1C(=Nc2ccccc2C1=O)SCc3cccc(Cl)c3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
14743567	Cc1cc(C)c(C#N)c(SCc2cc3OCOc3cc2Cl)n1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14743672	CN1CCN(CC1)C(=O)c2ccc3C(=O)N4CCCCCC4=Nc3c2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14743774	O=C(CN1CCN(CC1)S(=O)(=O)c2ccccc2)NC(=O)NCc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14743844	COc1ccc(cc1)c2cc(C(=O)O)c3c(C)nn(c4ccccn4)c3n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14743984	OC1(CS\C(=N/c2cccnc2)\N1C3CC3)c4ccc(OC(F)F)cc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14744119	CC(=O)c1cc2OCOc2cc1NC(=O)c3c(C)onc3c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14744173	COc1ccc2c(C)cc(SCC(=O)c3ccc4OCOc4c3)nc2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14744268	CCn1c([nH+]c2ccccc12)P(=O)([O-])c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14744364	CN1N(C(=O)C(=C1C)NC(=O)CN2CCN(CC2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14744389	NC(=O)C1CCN(CC1)C(=O)CCc2nc(O)c3ccccc3n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14744526	CC(C)N(C(C)C)C(=O)COC(=O)c1cnc(C)cn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14744646	COc1ccc(CCNC(=O)c2nnc(O)c3ccccc23)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14744735	Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(n1)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
14744836	CC(SC1=Nc2scc(c3ccccc3)c2C(=O)N1CC=C)C(=O)NCc4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14744863	CN(C)CCCNC(=O)CCc1nc(O)c2ccccc2n1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14745109	CC1CCCC(C1C)N2C(=S)Nc3ccccc3C2=O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
14745129	COc1ccc2c(Cl)c(sc2c1Cl)C(=O)NCCCn3ccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14745132	CN1N(C(=O)C(=C1C)NC(=O)CSc2nc(C)c(C)c(C)n2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14745152	Cn1c(nc2ccccc12)C3=C(N)N(C(=S)S3)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14745174	O=C(COC(=O)c1ccncc1)NC(=O)C2CCCCC2	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
14745242	CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OC(C)C(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14745414	Nc1nc(N2CCCC(O)C2)c(C#N)c3c4CC(=O)N(c4nc(N)c13)C56CC7CC(CC(C7)C5)C6	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
14745448	Cc1ccsc1\C=N\Nc2nc(Cl)c(Cl)cc2Cl	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14745522	CN(CCO)c1nc(N)c2c(N)nc3N(C4CCCC4)C(=O)Cc3c2c1C#N	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
14745696	Cc1ccc(C)c(c1)C(=O)CN2C(=O)c3ccccc3S2(=O)=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
14745860	C=CCSc1nnc(NC(=O)COc2ccc3ccccc3c2)s1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
14745932	CC(C)NC(=O)COC(=O)c1cnc(C)cn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
14745947	FC(F)(F)c1cccc(Nc2ncccc2C(=O)OCC(=O)NCc3ccc4OCOc4c3)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17384868	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17384881	OC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17384884	C[C@H]([C@H]1C[C@@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccc(C)c(F)c4F	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17384885	FCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384887	COC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384891	CNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384895	COCCNC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384899	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccc4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17384901	O=C(Nc1ccc2ccccc2c1)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17384902	Cc1cc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)nn1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384911	OC(=O)[C@@H]1C[C@@H]1[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17384914	Cc1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)c(F)c1F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17384916	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17384918	C[C@H]([C@@H]1C[C@]1(C)[C@@H](NC(=O)OCc2ccccc2)c3ccccc3)C(=O)NCc4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17384930	Cc1cc(CNC(=O)[C@@H]2C[C@@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)nn1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384937	C[C@H](CO)NC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384938	CS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@H]2[C@@H](NP(=O)(c3ccccc3)c4ccccc4)c5ccccc5)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384940	O=C(NCc1cccc2ccccc12)[C@H]3C[C@@H]3[C@H](NP(=O)(c4ccccc4)c5ccccc5)c6ccccc6	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17384954	COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)C)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17384955	COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17384962	C[C@H]([C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)c4ccccc4)C(=O)Nc5ccc6ccccc6c5	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
17384966	C[C@H]([C@H]1C[C@]1(C)[C@H](NS(=O)(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17384967	C[C@H]([C@@H]1C[C@]1(C)[C@@H](NS(=O)(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384970	C[C@H]([C@H]1C[C@]1(C)[C@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C(=O)Nc5ccc6ccccc6c5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17384971	C[C@H]([C@@H]1C[C@]1(C)[C@@H](NP(=O)(c2ccccc2)c3ccccc3)c4ccccc4)C(=O)Cc5ccc6ccccc6c5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17384975	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17384976	C[C@H]([C@@H]1C[C@]1(C)[C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17384979	COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17384982	C[C@H]([C@H]1C[C@]1(C)[C@H](NC(=O)c2cc(C)on2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17384983	C[C@H]([C@@H]1C[C@]1(C)[C@@H](NC(=O)c2cc(C)on2)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17384984	COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c2ccc(cc2)c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385002	CCc1c2CN3C(=O)C=CC=C3c2nc4cccc(C(C)C)c14	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385003	Cc1c2CCOc2nc3ccccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385008	CCCC[C@H]1C[C@@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5ccccc5)CC4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385009	CC(=O)N1CC2(CC2)C[C@H]1c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385017	c1ccc(cc1)c2c3ccccc3nc4[nH]c5ccccc5c24	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385022	CC[C@@]1(O)C(=O)COC2=C1C=C3N(Cc4c3nc5cccc(C(C)C)c5c4[Si](C)(C)C)C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385025	COc1ccc2nc3C4=CC=CC(=O)N4Cc3c(c2c1)[Si](C)(C)C(C)(C)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17385027	CCCC[C@H]1C[C@@H]1[C@@H]2N([C@@](CO)(CC23CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17385030	CC(C)c1ccc2c(c3CN4C(=O)C=CC=C4c3nc2c1)[Si](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385031	CCc1c2C[C@@H](C)Oc2nc3ccc(OC)cc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385032	CCCCc1c2ccccc2nc3[nH]c4ccccc4c13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385034	CCC[C@@H]1C[C@]1(CCC)[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4cccc(Cl)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385043	Cc1c2CN3C(=O)C=CC=C3c2nc4ccccc14	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385053	CCC\C=C(\CCC)/[C@@H](NC(=O)c1cccs1)c2ccc(cc2)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385058	CCC\C=C(\CCC)/[C@@H](NC(=O)OCC(C)C)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385060	CCCC[C@@H]1C[C@@H]1[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385062	CCC\C=C(\CCC)/[C@H](NC(=O)CCc1ccccc1)c2ccc(cc2)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385064	CCCC\C=C/[C@H](NC(=O)CCc1ccccc1)c2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17385065	C[C@@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3ccccc3)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385067	CCCC[C@@H]1C[C@@H]1[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385070	CCC\C=C(\CCC)/[C@@H](NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385071	CCC\C=C(\CCC)/[C@@H](NC(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385075	C[C@@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)Cc3ccc(cc3)C(F)(F)F)c4ccc(cc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385078	C\C(=C/C1CCCCC1)\[C@@H](NC(=O)c2cccnc2)c3ccc(cc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385079	C[C@@]1(C[C@H]1C2CCCCC2)[C@@H](NC(=O)c3ccc(cc3)c4ccccc4)c5ccc(Cl)cc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385080	CCC\C=C(\CCC)/[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c2ccc(cc2)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385087	CCCC[C@@H]1C[C@@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385089	CCCC[C@@H]1C[C@@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385090	CCC\C=C(\CCC)/[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)C(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385091	CCC\C=C(\CCC)/[C@@H](NP(=O)(c1ccccc1)c2ccccc2)c3ccc(cc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385095	CCCC[C@@H]1C[C@@H]1[C@@H](NC(=O)Cc2ccccc2)c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17385097	CCCC[C@@H]1C[C@@H]1[C@@H](NC(=O)c2cccs2)c3ccc(cc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385098	COC(=O)c1ccc(cc1)[C@H](NC(=O)c2ccccc2)[C@@]3(C)C[C@H]3C4CCCCC4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385099	CCCC[C@@H]1C[C@@H]1[C@@H](NC(=O)c2cccs2)c3ccccc3C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385101	CCC\C=C(\CCC)/[C@@H](NS(=O)(=O)c1cccc2cccnc12)c3ccc(cc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385110	CCC\C=C(\CCC)/[C@@H](NC(=O)c1cccs1)c2ccc(cc2)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385111	CCC\C=C(\CCC)/[C@@H](NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccc(cc2)c3ccccc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385112	CCC\C=C(\CCC)/[C@H](NC(=O)c1ccc(cc1)c2ccccc2)c3ccc(cc3)C(=O)OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385114	CCC[C@@H]1C[C@]1(CCC)[C@@H](NC(=O)OCc2ccccc2)c3ccc(cc3)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17385116	CCCC[C@@H]1C[C@@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)c4ccccc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385117	CCCC[C@@H]1C[C@@H]1[C@@H](NS(=O)(=O)c2cccc3cccnc23)c4ccc(cc4)c5ccccc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385125	CCC\C=C(\CCC)/[C@@H](NC(=O)c1ccccc1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385127	CCCC[C@@H]1C[C@@H]1[C@@H](NC(=O)c2ccccc2)c3ccc(cc3)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385129	CCC[C@@H]1C[C@]1(CCC)[C@@H](NC(=O)c2cccs2)c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385130	COCCn1c2C[C@H]3CN(C(=O)c4ccccc4)[C@](Cc5ccccc5)([C@@H]3c2cc1C(=O)N6CCCC6)C(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385134	COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CC7CC7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385143	COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385150	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCSCCO	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385162	COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCO	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385163	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(cc7)S(=O)(=O)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385164	COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccccc7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385168	COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385169	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(O)c(OC)c7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385170	COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385178	COC(=O)Cn1c2C[C@H]3CN(C(=O)c4ccccc4)[C@](Cc5ccccc5)([C@@H]3c2cc1C(=O)N6CCCC6)C(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385180	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(O)cc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385183	COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCO	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385189	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7oc(C)cc7	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385193	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8cc(F)ccc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385195	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccccc6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385196	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CC(=O)C(=O)N4CCCC4)C(=O)C=C3CN1C(=O)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385202	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccc(OC)cc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385209	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5CCc7c[nH]c8ccccc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385216	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccc(Cl)c(c6)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385228	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385233	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccsc7Br	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385244	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(OC(F)(F)F)cc7	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385246	COC(=O)[C@@]1(Cc2ccccc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7cc(F)cc8COCOc78	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17385251	COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5Cc6ccsc6Br	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385254	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N6CCCC6)n5Cc7ccc(C)c(F)c7F	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385298	COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]3[C@H](CN1C(=O)c4ccccc4)Cc5c3cc(C(=O)N(C)C)n5CCF	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385317	COC(=O)[C@@]1(CC(C)C)NCC2=C(C)C(=O)[C@H](C)C2=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17385320	CC1(C)C(=O)C(=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(Cc5ccc(cc5)C(F)(F)F)C=C12)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17385327	CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24Cc6ccc(cc6)C(F)(F)F)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385332	CC(=C1[C@H]2C(=C(C1=O)c3ccccc3)CN4C(=O)N(CCc5ccccc5)C(=O)[C@]24C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17385336	CC[C@@H]1[C@H](COC)[C@H](COC)[C@H]2CC[C@@H]3[C@H](OCc4ccc(F)cc4C(F)(F)F)OC[C@]5(C)[C@H]3C2=C1CN5C(=O)OC(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17387134	Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c3cn(nc3c4ccccc4)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17387443	CCOC(=O)COc1c(OC)cc(Cl)cc1C2Nc3ccccc3C(=O)N2c4cccc(C)c4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17387481	CCOc1ccccc1N2CN(CC)CN=C2S	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17387498	CCC(C)N1C(=O)S\C(=C\c2oc(Sc3nc4ccccc4[nH]3)cc2)\C1=O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17387530	CCOC(=O)COc1c(OC)cc(Cl)cc1C2Nc3ccccc3C(=O)N2c4ccc(F)cc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17387620	Cc1cccc2\C(=N\NC(=O)COc3ccccc3Cl)\CCOc12	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17387648	[O-][N+](=O)c1cc(NC(=O)c2ccc(Cl)cc2)cc(Sc3ccccn3)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17387731	CCC(CC)C(=O)Nc1cccc(c1)\C(=N\NC(=O)c2ccc(C)s2)\C	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17387853	OC(C(=O)N\N=C(\c1ccccc1)/c2cccnc2)(c3ccccc3)c4ccccc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17387855	CC(C)(CNC(=O)c1ccc(c(Cl)c1)[N+](=O)[O-])CNC(=O)c2ccc(c(Cl)c2)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17387867	CN1N(C(=O)C(=C1C)\N=C\C2=C(Oc3ccccc3C2c4ccc(C)cc4)c5ccccc5)c6ccccc6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17387872	COc1cccc(\C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])c1OS(=O)(=O)c3ccc(C)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17387882	Cc1ccccc1OCC(=O)N\N=C\2/CCOc3c(C)cccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17387919	Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c3c(C)n(nc3c4ccccc4)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17387947	CN1CCN(CC1)NC(=O)c2ccccc2F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17387976	CCOC(=O)c1c(C)nc2sc3C(=O)NC(Nc3c2c1c4ccc(OC)cc4)c5ccccc5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17387989	C\N=C\1/S\C(=C/c2oc(Sc3ccc(Cl)cc3)cc2)\C(=O)N1C	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17388005	Cc1occc1C(=O)NNC(=O)c2ccccc2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17388025	CSc1nc(nn1C(=O)c2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17388030	COc1ccc(cc1)C(=O)n2nc(nc2SC)c3ccccc3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17388362	COc1ccc(NC(=O)CSc2ccc3c4ccccc4C(=O)c5cccc2c35)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401137	NC(=O)CSC1=C(C#N)C(C2=C(O)c3ccccc3C2=N1)c4ccc(Cl)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401142	CC\N=C(/S)\NNC(=O)c1cccs1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17401183	COc1cc(ccc1OCc2ccccc2)C3C(=C(N)N(Nc4ccccc4)C5=C3C(=O)CC(C)(C)C5)C#N	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401189	CN1CCCN(CC1)C2C3CC4CC(CC2C4)C3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17401208	COc1cc(OC)c2C(=O)c3c(OC)cc(OC)cc3C(=O)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17401210	CCOC(=O)c1c2CCC(C)Cc2sc1NC(=S)NC(=O)c3cnn(CC)c3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17401212	CO\C(=C/1\C(C2=C(CCCC2=O)N=C1C)c3cn(Cc4ccc(Cl)cc4Cl)nc3c5ccccc5)\O	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17401244	CC\N=C(/S)\NNC(=O)Cc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17401262	CCOc1ccc(NC(=S)N(Cc2occc2)Cc3ccc(cc3)N(C)C)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17401274	CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17401281	COc1cccc(c1)c2cc(C(=O)N\N=C\c3ccc(OC)c(COC(=O)C)c3)c4ccccc4n2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401299	CN(C)c1nc(NCc2ccccc2)nc(N\N=C\c3ccc(Cl)cc3Cl)n1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401316	[O-][N+](=O)c1cc2OCOc2cc1\C=N\Nc3nc(Nc4ccccc4)nc(n3)N5CCCCC5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401322	CC1CC\C(=C/c2ccc3OCOc3c2)\C(=O)/C/1=C/c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17401325	OCC(O)CNc1ncc(cc1C#N)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17401374	CC(CN1C(=S)N\C(=C/c2ccc(cc2)C#N)\C1=O)Cn3ccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17401408	CCn1c2ccccc2c3cc(NS(=O)(=O)c4ccccc4C)ccc13	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17401447	Cc1ccc(\C=N\n2nnnc2N)cc1[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17401471	[O-][N+](=O)c1ccc(\C=C(/NC(=O)c2ccccc2)\C(=O)Nc3cccc4ccccc34)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401472	COc1cc(ccc1OCc2cccc(F)c2)C3C(=C(N)N(Nc4ccccc4)C5=C3C(=O)CC(C)(C)C5)C#N	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401478	COC(=O)c1sccc1NC(=O)c2cc(nc3ccccc23)c4ccc(C)cc4C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401693	Clc1ccc(CN2CN(c3nc4ccccc4nc23)S(=O)(=O)c5cccs5)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17401854	O=C(NCc1occc1)c2ccc3C(=O)N(C(=S)Nc3c2)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17401865	O=C(CSC1=Nc2ccccc2C(=O)N1CCCN3CCCCC3)NCc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
17401870	Cc1ccc(CNC(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17401896	COc1ccc(CNC(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17401897	COC(=O)C1=C(N)N(C(=S)S1)c2ccccc2OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17401931	COc1ccc2nc(O)c(\N=C(/N)\S)nc2c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17401959	CCOc1cc2NC(=O)N(CCCC(=O)NCc3ccc(OC)cc3)C(=O)c2cc1OCC	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17401962	COc1ccccc1OCCOc2ccc(\C=C\3/C(=O)N=C4C=C(C)ON4C3=N)cc2OC	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17401983	CC(=O)Nc1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c3cccc4nonc34)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17401996	CCCCNC(=O)CCN1C(=S)Nc2cc3OCOc3cc2C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17402000	O\C(=C/c1nc2ncc(Br)cc2nc1O)\c3ccc(F)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17402005	COc1ccc(cc1Cl)N2N=C(C(=O)NCC(=O)Nc3ccccn3)c4ccccc4C2=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17402018	O=C(CCCCCN1C(=S)Nc2ccccc2C1=O)NCc3ccc4OCOc4c3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17402046	Sc1nc(Nc2nc(CC(=O)NCc3cccc(Cl)c3)cs2)c4ccccc4n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17402055	COc1ccc(cc1)N2N=C(C(=O)NCC(=O)Nc3ccccn3)c4ccccc4C2=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17402099	Cc1cccc2c(CCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3[N+](=O)[O-])c(C)[nH]c12	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17402100	Cc1[nH]c2ccccc2c1CCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c4c3[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
17402116	Cc1ccc(CSc2nnc(n2Cc3ccc(F)cc3)C(F)(F)F)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17402171	COC(=O)CSc1ncc(OC)c(OC)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17402344	CC1=C(NC(=O)c2ccccc2)C(=O)OC(=C1)c3ccc(Cl)cc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17402345	FC(F)(F)c1cccc(CSCC2CSC3=Nc4ccccc4C(=O)N23)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17402353	Clc1ccc(NC(=O)OCc2cc(on2)c3ccccc3Cl)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17402359	Cc1ccc(CSC2=CS(=O)(=O)c3ccccc3N2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17402362	Cc1ccc(cc1)C(=O)Nc2c(C#N)c(C)c(C)n2Cc3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17402368	CC(C)(C)n1nc(c2ccc(Cl)cc2)c3c(N)ncnc13	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17402424	Clc1ccc(CS(=O)(=O)c2ccccc2c3oc(nn3)c4ccc(Cl)cc4)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17402429	Cc1ccc(cc1)c2oc(nn2)c3ccccc3S(=O)(=O)Cc4ccc(Cl)cc4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17402531	COc1ccc(cc1)c2cc([nH]n2)C3CCN(CC3)c4ccc(cc4[N+](=O)[O-])C(=O)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17402754	Clc1ccc(cc1)C(=O)CSc2nccn2c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17402899	Clc1ccc(NC(=O)c2cnc(nc2c3ccccc3)c4ccccc4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17402906	CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(nc2C)C(=O)Nc3ccc(Cl)cc3Cl	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17402934	COC(=O)CSc1cc(nc(n1)c2ccccn2)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17402973	Fc1ccc(NC(=O)c2cnc(nc2c3ccccc3)c4ccccc4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17402982	COC(Cc1nnc(SC)n1c2ccc(Cl)cc2)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17402996	Cc1ccc(SCC(=O)Nc2ccc(N3CCN(CC3)c4ccccc4)c(F)c2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17403004	CC(=O)NNc1cccc(Cl)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17403132	Cc1ccc(cc1NC(=O)c2ccc3OCOc3c2)c4nc5ccccc5[nH]4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
17403208	Cc1ccc(C)c(NC(=O)C2C3CCCC2C3c4ccccc4)c1	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
17403213	CCc1ccc(cc1)c2ccc([nH]2)C(=O)C(F)(F)F	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17403264	COc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c3ccccc3)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17403282	[O-][N+](=O)c1cccc(\C=C(/NC(=O)c2ccccc2)\C(=O)N\N=C\c3occc3)c1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17403296	Nc1c(C#N)c(nn1c2ccccc2)\C(=C\c3cc(c(cc3N4CCCCC4)N5CCCCC5)[N+](=O)[O-])\C#N	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17403298	Fc1ccccc1C2Sc3ccccc3N=C4C2C(=O)c5ccccc45	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17403321	Cc1nn(CC(=O)NCCN2CCOCC2)c(C)c1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17403348	CCOC(=O)c1c2CCC(C)Cc2sc1NC(=O)Cn3nc(c(Br)c3C)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17403395	Cc1cnn(c1)c2cc(N\N=C\c3ccccc3F)ncn2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17403429	Cc1ccc2nc(cc(C(=O)NCCCn3ccnc3)c2c1)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17403436	CC(C)(C)NC(=O)Cn1cnc(n1)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17403437	Clc1ccc(SCC(=O)Nc2cccc(NC(=O)c3occc3)c2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17403485	[O-][N+](=O)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)C(=O)N3CCOCC3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17403500	Fc1ccc(cc1)C2CC(=NN2c3ccccc3)c4occc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17403519	Cc1cc(C=C(C#N)C#N)c(C)n1c2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17403543	Clc1ccccc1C2=NOC(C2)C(=O)Nc3sc4CCCc4c3C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17403546	[O-][N+](=O)c1ccccc1C(=O)NCCN2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17403580	CC(C)(C)c1nc2ccccc2c3nnc(SCC(=O)Nc4nc5ccccc5s4)n13	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17403588	CN(C)c1ccc(\C=N\N=C(/S)\NCc2ccccc2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17403592	COc1ccc(NC2=Nc3cccc4cccc2c34)cc1OC	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17403606	CCOc1ccc(NC(=O)C(=O)NCC2CCCN2CC)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17403679	Cc1ccc(cc1)N(C(C(=O)NC(C)(C)C)c2cccs2)C(=O)c3csnn3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17406569	CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17406589	CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C/1=C\c2ccc(OCC(=O)Nc3ccccc3)cc2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17406648	CCC(=O)NC(Nc1sc2CCCCc2c1C(=O)OC)(C(F)(F)F)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17406653	COc1cc(\C=N\NC(=O)c2cccnc2)ccc1OC(=O)c3ccc4OCOc4c3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17406713	Clc1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)N5CCOCC5)cc3s2)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17406758	CN1C(=C(C(C2=C(O)N(C)C(=S)N(C)C2=O)c3ccccn3)C(=O)N(C)C1=S)O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17406763	Cc1cccc(OCCSCc2nc3ccccc3[nH]2)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17406793	CCc1ccc(cc1)C(=O)COC(=O)C(Cc2ccccc2)NC(=O)C3CCC(C)CC3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17406799	CCn1c2ccccc2c3cc(ccc13)\N=C\4/SC(CC(=O)Nc5ccccc5OC)C(=O)N4C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17406813	COc1cc(\C=N\NC(=O)c2cncc(Br)c2)ccc1OC(=O)c3ccc4OCOc4c3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17406822	CCCc1cc2OCOc2cc1NC(=O)c3ccc(Br)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17406824	COC(=O)COc1ccc(Cl)cc1C2Nc3ccccc3C(=O)N2c4ccc(OC)cc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17406834	COc1ccc(cc1)C2NC(=O)c3sc4nc(C)c(C(=O)C)c(c5ccc(Cl)cc5)c4c3N2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17406839	CCCc1cc2OCOc2cc1NC(=O)c3ccccc3C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17406870	Cc1ccc(Nc2ccc(nn2)n3ccnc3)cc1C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17406881	COc1ccc(\C=N\NC(=O)c2cc(nc3ccccc23)c4ccc(C)cc4C)cc1COC(=O)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17406910	CC(=O)c1cc2OCOc2cc1N\C=C/c3nnnn3c4ccc(Br)cc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17406912	Cc1ccccc1C2C(=C3N=C(N)c4c5CCCCCc5sc4N3C6=C2C(=O)CC(C)(C)C6)C#N	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17406922	CN1CCN(CC1)NC(=O)c2ccc(F)cc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
17406939	CCn1c2ccccc2c3cc(ccc13)\N=C\4/SC(CC(=O)Nc5ccccc5)C(=O)N4C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17406948	[O-][N+](=O)c1ccccc1\C=C\2/CCN3C(=O)c4ccccc4N=C23	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17406949	Cc1ccc(cc1)N2C=NC(=O)c3cccnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17406950	Fc1ccccc1N2C=NC(=O)c3cccnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17406953	CCCCCC1CC1C(=O)N\N=C\c2ccc(cc2)N(C)C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17407009	CCCOc1cccc(c1)c2cc(c3nnc(S)n3CC)c4ccccc4n2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17407033	COc1cc(\C=N\Nc2ccc(cc2)[N+](=O)[O-])ccc1OCC(=O)Nc3ccc(C)c(C)c3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17407053	[O-][N+](=O)c1cccc(\C=N\NC(=O)c2oc3ccc4ccccc4c3c2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17407077	COc1cccc(N\C(=N\NC(=O)C(C)n2nc(C)c(c2C)[N+](=O)[O-])\S)c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17407078	CC\N=C(/S)\NNC(=O)c1cc(CC(C)C)nc2ccccc12	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17407084	Cc1ccc(\C=N\NC(=O)c2oc3ccc4ccccc4c3c2)cc1[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17407107	CC(=O)c1cc2OCOc2cc1N\C=C/c3nnnn3c4ccc(Cl)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17407169	COc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17407189	COCCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17407199	COc1ccc(\C=N\N=C(/N)\S)cc1OC(=O)c2cccc3ccccc23	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17407235	CC(=O)NNC(=O)CCC(=O)Nc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17407250	O=C(N\N=C\c1ccncc1)c2oc3ccc4ccccc4c3c2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17407331	[O-][N+](=O)c1ccc(Nc2nc(N\N=C\c3ccc4OCOc4c3)nc(n2)N5CCCCC5)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17407343	NC(=O)CNC(=O)[C@@H]1CC2(CN1C(=O)c3ccccc3)CC(=NO2)c4ccc(Cl)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17407452	Cc1ccc(cc1NC(=O)c2cc(ccc2Cl)n3cnnc3)c4nc5ccccc5s4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17407470	CC(=O)Nc1ccc(N\C=C/2\C(=C(C#N)C(=O)N(CCc3ccccc3)C2=O)C)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17407509	Fc1ccc(NCc2oc(SCC(=O)N3c4ccccc4Sc5ccccc35)nn2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17407730	Cc1ccc2[nH]c(nc2c1)C3CCCN(C3)\C(=N\c4ccccc4C)\S	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17407739	COc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3ccc(C)cc3)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17407770	CCCOc1ccc(cc1)C(=O)NNC(=S)NC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17407819	Cc1cc(C)cc(c1)N(C(C(=O)NC(C)(C)C)c2cccs2)C(=O)c3csnn3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17407837	Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CSc3nc4c(CCc5ccccc45)c(n3)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17407969	CC(=O)NNC(=O)C(O)(c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17408009	COc1cc(ccc1OCC(=O)Nc2ccccc2C)C3C(=C(N)Oc4c3ccc5ccccc45)C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408024	Cc1nn(CC(=O)N2CCOCC2)c(C)c1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17408052	Cc1cc(C)cc(c1)n2c(C)cc(C=C(C#N)C#N)c2C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17408090	CCC(=O)NC(NCC1CCCO1)C(Cl)(Cl)Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17408135	CCOC(=O)CSc1nc(nc2ccccc12)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17408267	Cc1ccc(OCC(=O)NNC(=O)c2oc3ccccc3c2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17408288	COc1ccc(CCNc2nc(cs2)c3cccnc3)cc1OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17408317	COc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc4ccccc4)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17408388	Cc1ccc(cc1C)N(C(C(=O)NC2CCCCC2)c3cccs3)C(=O)C(F)(F)F	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408412	CC(CC[n+]1c(C)sc2ccccc12)S(=O)(=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17408439	Cc1ccc(C)c(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc4cccnc4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17408461	Cc1ccc(cc1)c2nnc(SCC(=O)NNC(=O)COc3cccc(C)c3)n2C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408464	CCc1cccc2c(C=C(C#N)C#N)cn(CC(=O)N3CCCCC3)c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17408514	Fc1ccc2N=C(NN=C(c3ccncc3)c2c1)c4ccc(Cl)cc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17408551	Cc1ccccc1Cn2cc(NC(=O)CSc3nc4c(CCc5ccccc45)c(n3)C(F)(F)F)cn2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408557	COc1ccc(cc1)N2CCN(CC2)\C(=N\c3cc(C)ccc3C)\S	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408560	Cc1ccc(cc1)C(N(C(=O)CNC(=O)c2cccs2)c3ccc(C)cc3C)C(=O)NCc4occc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408561	Cc1ccc(cc1)C(N(C(=O)CNC(=O)c2cccs2)c3ccccc3C)C(=O)NCc4occc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408576	Cc1ccc(C)c(c1)N(CC(=O)NC2CCCC2)C(=O)c3cc4cc5cccc(C)c5nc4s3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408592	COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cnn4c(cc(nc34)c5ccc(C)cc5)C(F)F)cc2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408630	COC(=O)c1ccc(\C=N\NC(=O)c2ccc(C)cc2Cl)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408631	CC(C)OC(=O)CSc1nc(nc2ccc(F)cc12)c3ccc(F)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17408644	COc1ccccc1NC(=O)CSc2nc3ccccc3cc2Cc4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408653	COc1ccc(cc1)N2CCN(CC2)\C(=N\c3cccc(C)c3)\S	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17408654	COc1cccc(c1)N2CCN(CC2)\C(=N\c3cccc(C)c3)\S	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408666	CC(=O)NC(=S)Nc1ccc(cc1)c2nc3ccc(C)cc3s2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17408719	CCNC(=O)C\C(=N\NC(=O)C12CC3CC(CC(C3)C1)C2)\C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17408770	COc1ccc(cc1)N2CCN(CC2)\C(=N\c3cc(C)cc(C)c3)\S	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17408784	Clc1ccc2c(Cl)c(sc2c1)C(=O)Nc3nccs3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408806	COc1ccc(cc1OC)C(N(Cc2ccc(F)cc2)C(=O)c3cc[nH]n3)C(=O)NC4CCCC4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408863	Nc1c(Cl)ncnc1N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17408866	COc1ccc(cc1)C(=O)Oc2cc(\C=N\NS(=O)(=O)c3ccc(C)cc3)ccc2OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17408870	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2cc(Sc3ccccn3)cc(c2)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408886	CC(N(C(=O)c1ccc([nH]1)c2ccccc2)c3ccccc3F)C(=O)NC4CCCC4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408933	COc1cccc(NC(=O)CSc2nc3ccccc3cc2Cc4ccccc4)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408937	Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c3cc4cc5cccc(C)c5nc4s3)c1C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408947	CC1CCN(CC1)c2cc(N3CCC(C)CC3)c(cc2\C=C(/C#N)\c4nn(c(N)c4C#N)c5ccccc5)[N+](=O)[O-]	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408957	CC(C)Cn1c(S)nnc1c2csc3CCCCc23	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408964	COc1ccc(NC(=O)CSc2ncnc3c2cnn3CCc4ccccc4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408965	Fc1ccc(NC(=O)CSc2ncnc3c2cnn3CCc4ccccc4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408985	COc1ccccc1CC(=O)Nc2cc3oc4ccccc4c3cc2OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408990	COc1ccc(cc1)N2CCN(CC2)C(=O)CSc3nnc4c5cc(C)ccc5n(C)c4n3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408994	CCc1cccc2c(C=C(C#N)C#N)cn(CC(=O)N3CCCCCC3)c12	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17408999	C\C(=N/NC(=O)c1ccc(C)s1)\c2cccc(NC(=O)COc3ccc(Cl)cc3C)c2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17409025	S=C(Nc1ccccc1)Nc2ccc(OCc3ccccc3)cc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17409058	CC(C)OC(=O)\C(=C/c1ccc2c(c1)c3ccccc3n2C)\NC(=O)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17409112	Nc1nnnn1\N=C\c2ccc(Cl)c(c2)[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17409128	Clc1ccc2C(=O)N(CC(=O)Nc3ccc4OCOc4c3)C=Nc2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17409174	CCOC(=O)N1CCN(CC1)C(=O)C(C)SCc2ccccc2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17409201	COc1ccc(cc1)C2=Nc3cccc4cccc(N2)c34	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
17409267	COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3cc2Cc4ccccc4)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17409280	O=C(COc1ccc2ccccc2c1)Nc3ccc(Cc4ccncc4)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17409291	FC(F)(F)C(=O)N(C(C(=O)NC1CCCCC1)c2cccs2)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17409315	Cc1ncc([N+](=O)[O-])n1CC(=O)NCc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17409318	CCc1ccc(NC(=S)N2CCN(CC2)c3cccc(c3)C(F)(F)F)cc1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17409323	Cc1ccc(cc1)C(N(C(=O)CNC(=O)c2cccs2)c3ccc(C)cc3)C(=O)NCc4occc4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17409356	Cc1ccc(SCc2nc3ccccc3n2CC(=O)Nc4ccc(Cl)cc4)cc1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17409424	CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17409426	CS(=O)(=O)c1ccccc1c2onc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17409454	Clc1ccc(NC(=O)OCc2cc(on2)c3ccccc3)cc1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17409618	CCOC(=O)CN1N=C(C)N(C1=O)c2ccc(cc2)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17409629	Clc1ccc(cc1)c2onc(COC(=O)Nc3ccccc3)c2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17409672	CCCn1nnnc1c2cccc(Cl)c2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17409684	CCCn1nnnc1c2cc(Cl)cc(Cl)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17409707	Fc1ccc(NC(=O)c2ccc(nc2)n3ccnc3)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17409712	CSc1ncc(C(=O)O)c(C)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17409746	FC(F)(F)c1ccc(cc1)C(=O)c2c[nH]c(c2)C(=O)NCCCn3ccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17409753	OC(=O)CSC1=NC(=CC(=O)N1c2ccccc2)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17409758	COc1ccc(cc1)C(=O)OC2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17409761	Clc1ccc(c(Cl)c1)c2nc(ncc2S(=O)(=O)c3ccccc3)c4cccnc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17409807	Cc1ccc(Nc2nc(cs2)c3sc(NC(=O)c4ccc(cc4)[N+](=O)[O-])nc3C)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
17409810	Clc1cccc(c1C#N)n2ccnc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17409821	CS\C(=N/C#N)\N1CCN(CC1)c2ccc(Cl)cc2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17409855	CSc1c(nc2ccccc2c1C(=O)O)c3ccccc3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17409918	[O-][N+](=O)c1ccc2nc(c3ccccc3)n(OCc4ccc(Cl)cc4)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17409951	COc1cc2N=C(SCc3ccc(Cl)cc3Cl)N(Cc4cccs4)C(=N)c2cc1OC	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17409987	Fc1ccc(cc1)c2ccnc3nc(nn23)N4CCOCC4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17410027	Clc1cccc(C(=O)Nc2ccnc(n2)c3cccnc3)c1Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17410039	CCOC(=O)C1=C(OC(=O)C(=C1)NC(=O)c2ccc(OC)cc2)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17410045	Cc1nc(NC(=O)c2ccccc2)sc1c3csc(Nc4cccc(Cl)c4)n3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17410153	Fc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1N3CCN(CC3)c4ccccc4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17410207	Cc1ccc(COn2c(nc3ccc(cc23)[N+](=O)[O-])c4ccc(Cl)cc4)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17410217	Clc1ccc(NC(=O)OCc2cn(nn2)c3ccc(Cl)cc3)cc1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17410218	Cc1ccccc1NC(=O)OCc2cn(nn2)c3ccc(Cl)cc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
17410219	Cc1ccc(NC(=O)OCc2cn(nn2)c3ccc(Cl)cc3)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17410350	N#Cc1c(cccc1n2ccnc2)n3ccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17410364	Cc1c(Cl)cccc1NC(=O)c2ccc(nc2)n3ccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17410422	Clc1ccc(cc1)S(=O)(=O)c2cnc(nc2c3ccccc3)c4cccnc4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17410453	CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17410486	CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(nc2C)C(=O)Nc3cccc(Cl)c3Cl	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17410529	COc1ccc2nc(C)cc(SCC(=O)NNC(=O)COc3ccccc3)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17410547	COC(=O)c1ccc(NC(=O)COc2ccc(cc2OC)C3C(=C(N)Oc4c3ccc5ccccc45)C#N)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17410563	Cc1sc2nc(nc(SCC(=O)N3CC(=O)Nc4ccccc34)c2c1C)C5CC5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17410585	Cc1ccc(N\C(=N\c2nc(CC(=O)Nc3ccccc3)cs2)\S)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17410614	COc1cc(\C=C(\C#N)/c2nc3ccccc3[nH]2)ccc1Oc4ncccc4[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17410731	[O-][N+](=O)c1ccc(NC(=O)COc2ccc(\C=N\NC(=O)c3ccccc3)cc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17410760	CN1C(=S)NC(=O)C(=C1O)C(C2=C(O)N(C)C(=S)NC2=O)c3ccccn3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17410837	Brc1ccc2nc(nc(c3ccccc3)c2c1)N4CC(=O)Nc5ccccc45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17410845	Cc1ccccc1OCC(=O)NNC(=O)Nc2ccc(Cl)cc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17410878	CC(=O)Nc1ccc2OCCOCCOCCOc3ccc(NC(=O)C)cc3OCCOCCOc2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411123	CN(NC(=O)c1cccc(C)c1)c2nc(nnc2C(F)(F)F)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17411160	CC(C)(C)c1ccc(cc1)C(=O)c2c[nH]c(c2)C(=O)NCCCn3ccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17411187	CSc1nc(C)c(CCOC(=O)c2cccc(C)c2)c(O)n1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17411207	COC(Cc1nnc(SC)n1c2ccccc2)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411229	FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCCNS(=O)(=O)c2ccc(Cl)cc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17411232	CCOc1nn(c(O)c1\C=N\c2ccc(O)cc2)c3ccc(Cl)cc3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411237	Cc1cc(nc(O)c1S(=O)(=O)c2ccc(Cl)cc2)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17411258	OC(=O)CSc1cc(nc(n1)c2ccccn2)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411398	COc1ccc(cc1)N2C(=NN(C)C2=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411412	Cc1ccc2ncc([N+](=O)[O-])n2c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411461	OC(=O)CONC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411592	[O-][N+](=O)c1cc(Cl)ccc1C(=O)NCCN2CCOCC2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17411619	CSc1c(C(=O)O)c2cc(Cl)ccc2nc1c3ccccc3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411634	Oc1nc(nc(c2ccccc2)c1C#N)c3ccccc3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411666	COc1ccc(cc1)N(CC(=O)NN=C2CCCC2)S(=O)(=O)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17411703	CN1CCCC1CCNC2C3CC4CC(CC2C4)C3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411740	Clc1ccc(cc1)C(=O)OCC2CC(=NO2)c3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17411744	[O-][N+](=O)c1cc(Cl)ccc1N2CCN(CC2)C(=O)CSc3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17411766	CC1=CC(=C(\C=N\Nc2cccc(Cl)c2)C(=O)O1)O	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17411775	[O-][N+](=O)c1ccccc1S(=O)(=O)N(CC(=O)NN=C2CCCCCCC2)c3ccccc3	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17411805	Clc1ccc(cc1)C(=O)Nc2ccc(cc2)c3cn4ccccc4n3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17411815	CON1C(C)C(C)(C)N(OC)C(=O)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411816	Clc1ccc(cc1)C2CN(CC2C(=O)c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17411818	Nc1c(cnn1c2nc(cs2)c3ccc(F)cc3)c4cccs4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17411819	OC(=O)C1N=C(C2C1C(=O)N(C2=O)c3ccc(Cl)cc3)C4=C(O)c5ccccc5C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17411881	Cc1ccc(cc1[N+](=O)[O-])C(=O)Nc2ccc(Cc3ccncc3)cc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17411895	CCOC(=O)c1c2CCCc2sc1NC(=O)Cn3cc(cn3)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17411966	CC(=O)c1cccc(NS(=O)(=O)c2ccc(N\C=C/C(=O)c3ccc(F)cc3)cc2)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17411994	CCN(Cc1ccccc1)Cc2cccc(c2)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17412023	CCCCOc1ccc(cc1)C(=O)N\C(=C/c2cccc(c2)[N+](=O)[O-])\C(=O)OCCC	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17412042	CCOc1ccc(NC(=S)N(Cc2occc2)Cc3ccc(Cl)cc3)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17412075	COc1cc(NC(=O)c2cc3nc(cc(c4ccccc4)n3n2)c5ccccc5)cc(OC)c1OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17412143	COc1ccc(cc1)C(=O)NCc2ccc(cc2)c3nc4ccccc4s3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17412156	COc1ccc(cc1)c2csc(n2)n3ncc(c3N)c4cccs4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17412178	COc1ccc(cc1)c2nn(cc2\C=N\NC(=O)c3ccc4OCOc4c3)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17412181	Clc1ccc(Cn2ccc(n2)C(=O)N\N=C\c3c[nH]c4ccccc34)c(Cl)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17412197	Cc1ccc(cc1)S(=O)(=O)N\N=C\c2ccccc2OCc3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17412219	COC(=C(C#N)C#N)\C=C\Nc1ccc(Br)cc1	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
17412225	CC1=CC(=C(\C=N\Nc2ccc(Cl)cc2)C(=O)O1)O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17412279	CC(C)NC(=O)CC(=O)N\N=C\c1ccc(Br)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17412423	Cc1ccc(cc1)c2nn(cc2\C=N\NS(=O)(=O)c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17412608	O=S(=O)(N\N=C\c1cn(nc1c2ccccc2)c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17412618	O=C1Oc2ccccc2C=C1c3csc(NN=C4CCCCC4)n3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17412628	CC1(C)CC(=O)C=C(C1)NCc2ccc(Cl)c(Cl)c2	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17412861	Brc1ccc(NC(=S)NNC(=O)CSc2nc3ccccc3s2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17412869	Cc1cccc(OCCCC(=O)Nc2ccc(cc2)N3CCCCC3)c1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
17412875	CC(C)(C)C(=O)Nc1ccc2Cc3ccc(NC(=O)C(C)(C)C)cc3c2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17412911	CNc1cc(ccc1[N+](=O)[O-])N2CCCCCC2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17412924	Cc1ccc(SCc2ccc(cc2)C(=O)NCc3ccncc3)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17412939	Cc1ccccc1\C=C\2/OC(=O)c3ccccc23	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17412954	O=C(Nc1ccc(cc1)c2nc3ccccc3[nH]2)c4ccc5OCOc5c4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17412976	CCC(=O)NNC(=O)CCC(=O)Nc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17412981	COc1ccc(Br)cc1C(=O)Nc2ccc(Cc3ccncc3)cc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17412985	OCCNC(=O)\C(=C\c1occc1)\NC(=O)\C=C\c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17413009	Fc1ccc(NC(=O)Nc2nnc(s2)c3ccncc3)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413019	Clc1ccc(cc1)S(=O)(=O)N\N=C\c2ccc3OCOc3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413048	CN(c1ccccc1)c2nc(N\N=C\c3ccccc3)nc(C)c2[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17413100	CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(cc2)c3ccccc3)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17413117	[O-][N+](=O)c1ccc2C(=O)n3c(nc4ccccc34)c5cccc1c25	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17413156	Fc1ccc(NC(=O)CC2N(CCc3ccncc3)C(=S)N(C2=O)c4ccc(Cl)cc4)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413170	COC(=O)c1ccc(cc1)C2C(Oc3ccccc3)C(=O)N2CCc4ccc(OC)c(OC)c4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413199	CCOc1cc(C)c(cc1C)S(=O)(=O)Nc2ccc3c[nH]nc3c2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413202	CN1C(=C(Nc2ccc(C)cc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413204	CN1C(=C(Nc2ccccc2C)c3ccccc3S1(=O)=O)C(=O)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413260	CCC(=O)Nc1ccc2C(=O)c3ccccc3C(=O)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413321	Cc1ccc(cc1)C(=O)Nc2cccc(c2)c3cnc4ccccc4n3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413351	CCCC1=CC(=O)Oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17413415	COc1ccc(cc1)C2NC(=NC3=C2CCc4cc(OC)ccc34)S	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413433	O=C(Nc1cccc(c1)c2nc3ccccc3s2)c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413463	COC(=O)c1sccc1NC(=O)c2cc(nc3ccccc23)c4cc(C)ccc4C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413467	CCN1C(=O)c2cc3CCCCc3nc2N=C1SCc4ccc(Cl)cc4Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413542	Cc1ccc2nc(N\N=C\c3ccccc3C#N)nc(c4ccccc4)c2c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413558	COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(CC2)c3ccccc3)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413562	Cc1cccc(NS(=O)(=O)c2cc(ccc2C)C(=O)Nc3ccccc3c4ccccc4)c1C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413563	Cc1cc(Br)ccc1NC(=O)CCSc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413567	Cc1ccc(NS(=O)(=O)c2cc(ccc2Cl)C(=O)N3CCc4ccccc4C3)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413592	CCCCC(=O)Nc1ccc(cc1)C(=O)NNC(=O)CCc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17413625	CN(C1CCCCC1)S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413638	COc1cccc(NC(=O)c2cc(nc3c(Cl)cccc23)c4cccnc4)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413641	CN(c1c(C)cc(C)c(c1C)S(=O)(=O)N2CCCCC2)S(=O)(=O)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413643	CC(C)CNc1cc(ccc1[N+](=O)[O-])N2CCCC2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17413675	Cc1ccc2nc(SCC(=O)NCc3cccs3)c(cc2c1)C#N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
17413694	CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c4cc(C)ccc4C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413714	CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c4cccc(c4)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413769	Clc1ccc(cc1NC(=O)c2ccc3OCOc3c2)c4nc5ccccc5s4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17413794	O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c3cccs3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413881	CCN(CC)C(=O)Cn1cnc(n1)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17413915	Cc1ccc(NP(=O)(Oc2ccccc2F)Oc3ccccc3F)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17413929	CCc1nnc(NC(=O)CSc2ncnc3c2cnn3c4ccc(OC)cc4)s1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17413948	CN(C)N1C(=C(C#N)C(C2=C1CC(C)(C)CC2=O)c3cccnc3)N	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17413959	COc1ccc(cc1COc2ccc3C(=CC(=O)Oc3c2)c4ccccc4)[N+](=O)[O-]	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17414060	Cc1cnn(c1)c2cc(N\N=C\c3ccccc3)ncn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17414110	Clc1ccc2Sc3ccccc3N(C(=O)CSc4oc5ccccc5n4)c2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17414146	Brc1ccc(cc1)S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17414186	Brc1cccc(\C=N\NC(=O)CC(=O)NCC=C)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17414208	CC1CCN(CC1)S(=O)(=O)c2cc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C)cc2C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17414304	Clc1ccc(cc1Cl)S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17414317	Fc1ccccc1C(=O)Nc2ccc(cc2)c3nc4cc(ccc4[nH]3)C(=O)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17414350	Clc1c(sc2ccccc12)c3oc(SCC#C)nn3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17414373	OCCN1CCN(CC1)C(=S)c2ccc(Br)cc2	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17414436	Cc1ccc(cc1)C(=O)N\C(=C/c2ccc(cc2)[N+](=O)[O-])\C(=O)NCCc3ccccc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17414503	C\C(=N/N1CCN(CC1)C2c3ccccc3c4ccccc24)\c5ccncc5	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17414578	Cc1ccc(cc1)C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(cc2)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17414633	COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c(c1)[N+](=O)[O-]	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17414685	Cc1ccc(NC(=O)c2cc(ccc2NCc3cccnc3)[N+](=O)[O-])cc1Cl	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17414690	CCOC(=O)c1cnc2cc(nn2c1N)c3ccc(cc3)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17414692	CC\N=C(/S)\NS(=O)(=O)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17414739	C\C(=N/Cc1ccc2OCOc2c1)\C=C(/O)\c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17414752	Clc1cccc(Cl)c1CSCCNC(=S)Nc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17414794	Clc1ccc(NC(=O)c2occc2)c(c1)C(=O)c3ccccc3Cl	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17414824	Brc1oc(cc1)C(=O)N\N=C\c2cn(nc2c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17414998	CCn1c2ccccc2c3cc(NC(=O)C(C)Oc4ccc(OC)cc4)ccc13	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17415005	COc1ccc(Cc2nnc(NC(=O)c3cccc(c3C)[N+](=O)[O-])s2)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17415007	C\C(=C/c1ccccc1)\C=N\n2c(S)nnc2c3cccnc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17415030	COc1ccc(Cc2nnc(NC(=O)c3ccc(Cl)c(c3)[N+](=O)[O-])s2)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17415109	CCN(c1ccccc1)S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17415149	[O-][N+](=O)c1ccc(N2CCCCC2)c(c1)C(=O)c3ccc(Br)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17415167	Fc1ccc(\C=C\C(=O)NCCC2=CCCCC2)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17415174	Clc1cccc(\C=C\C(=O)Nc2ccncc2)c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17415179	COc1ccc(OC)c(Nc2nc(nc3ccccc23)c4cccc(c4)[N+](=O)[O-])c1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17415186	Cc1cccc(C)c1NC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17415234	CCCOc1ccc(\C=C\C(=O)Nc2ccc(cc2C)[N+](=O)[O-])cc1OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17415251	Cc1ccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c3ccccc3)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17415273	CCCOc1ccc(cc1)C(=O)Nc2ccc(C)cc2[N+](=O)[O-]	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17415352	O=C(NC(=S)Nc1ccc2OCOc2c1)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17415416	Cc1ccc(cc1)C(=O)NC(=S)Nc2cc(ccc2C)c3nc4ccccc4s3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17415577	O=C(N\N=C\c1cn(nc1c2ccccc2)c3ccccc3)c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17415593	CCc1ccc(OCCCC(=O)Nc2ccc(cc2)N3CCCCC3)cc1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17415638	Cn1c(\C=N\NC(=O)c2ccccc2Br)nc3ccccc13	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17415725	CN(Cc1ccccc1)c2nc(nc3ccccc23)c4ccc(cc4)[N+](=O)[O-]	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17415834	Clc1ccc(NC(=S)NC(NC(=O)\C=C\c2ccccc2)C(Cl)(Cl)Cl)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17415836	COC(=O)c1ccc(COc2ccccc2\C=N\NS(=O)(=O)c3ccc(C)cc3)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17415847	Cc1ccc(SCC(=O)N2c3ccccc3Sc4ccccc24)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
17415877	Clc1ccccc1\C=C\C(=O)Nc2ccncc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17415906	CCCCn1c(NCc2ccccc2NS(=O)(=O)c3ccc(C)cc3)nc4ccccc14	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17415907	CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
17415915	CCOc1ccc(cc1)C(=O)NC(=S)N(Cc2ccccc2)Cc3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17415918	COc1cc(OC)cc(c1)C(=O)NC(=S)NCCc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17415988	CCC(CC)C(=O)Nc1cccc(c1)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-]	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17416043	CCCCC1=Nc2ccccc2C(=O)N1c3ccc(Cl)cc3[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17416071	Cc1ccc2OC=C(\C=C\C(=O)c3ccccc3O)C(=O)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17416099	Cc1ccc(NC(=O)C2C3CCCC2C3c4ccccc4)cc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17416145	COC(=O)c1oc(COc2ccc(\C=C(/C#N)\c3nc4ccccc4[nH]3)cc2OC)cc1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17416156	COC(=O)COc1ccc2C(=CC(=O)Oc2c1)c3cccc(c3)[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17416157	CC(C)(C)OC(=O)COc1cc(OCC(=O)OC(C)(C)C)c2C(=O)C=C(Oc2c1)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17416231	Clc1ccc(cc1)C(=O)Nc2cccc(c2)c3cnc4ccccc4n3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
17416252	COc1cc(C)ccc1OCCOc2cc(C)ccc2Cl	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17416256	CCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c3ccc(C)cc3)nc4ccccc14	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17416263	COc1ccc(cc1)C(=O)Nc2n[nH]c(n2)c3ccncc3	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17416274	Cc1ccccc1OC2C(N(Cc3ccc4OCOc4c3)C2=O)c5sccc5C	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17416299	Cc1cc(\C=C(\C#N)/C(=O)Nc2ccccc2)c(C)n1c3cccnc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17416324	CS(=O)(=O)N1N=C(CC1c2ccc3OCOc3c2)c4ccc(Br)cc4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17416341	FC(F)(F)C1(NS(=O)(=O)c2ccccc2)N=C(NC1=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17416342	Cc1ccc(cc1)N2C(=O)NC(=O)C3=C2NC(=O)C3(NS(=O)(=O)c4ccc(C)cc4)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17416346	Cc1cc(OCc2ccc(cc2)[N+](=O)[O-])c3C4=C(CCCC4)C(=O)Oc3c1	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17416367	O=C(CSc1nnc(SCc2cccc3ccccc23)s1)c4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
17416378	CCOC(=O)C1=C(C)N=C2SC(=CC(=O)N2C1c3cccc(OC)c3)C(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
17416386	COc1ccc(NC(=O)C2(CCCC2)c3ccc(NC(=O)c4ccc(C)cc4)cc3)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
17416387	COc1ccc(NC(=O)C2(CCCC2)c3ccc(NC(=O)c4ccc(OC(=O)C)cc4)cc3)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
25043518	CCCC[S@@](=N)(=O)CC[C@@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750724	COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CON=C(C)C)c3ccccc3)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750725	CCCNC(=O)OC[C@@H]1O[C@H](CCON=C(C)C)C=C[C@@H]1Oc2ccc(OC)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750726	CC(=NOCC[C@H]1O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750727	C[C@@H](CN1CCCCc2nc(C)c(C)cc12)ON=C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750728	C[C@@H](CN1CCCc2nc(C)c(C)cc12)ON=C(C)C	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
26750730	CC(=NO[C@H]1C=C[C@@H](CC=C)O[C@H]1CO)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750732	C[C@H](ON=C(C)C)c1cn(nn1)[C@@H]2COC[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750733	C[C@H](ON=C(C)C)c1cn(nn1)[C@H](CO)Cc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750735	C[C@H](ON=C(C)C)c1onc(c1)c2c(C)cc(C)cc2C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750738	CO[C@@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](OC)[C@H](C)COC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750739	CO[C@H]1COC(=O)CC=C[C@@H](C)[C@@H](COC(=O)[C@H]2CCCN2C(=O)CC=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26750740	CO[C@@H]1COC(=O)CC=C[C@@H](C)[C@@H](COC(=O)[C@@H](C)COC(=O)CC=C[C@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750743	CO[C@@H]1COC(=O)CC=C[C@@H](C)[C@H]2O[C@H](COC(=O)CC=C[C@H]1C)[C@H](O)C=C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750744	C[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H](C)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750747	CO[C@@H]1COC(=O)CC=C[C@@H](C)[C@@H](COC(=O)[C@H](COCc2ccccc2)NC(=O)CC=C[C@H]1C)OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750748	CO[C@@H]1C=CCC(=O)N[C@@H](C)C(=O)OC[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)C=CCC(=O)OC[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750749	C[C@@H]1COC(=O)CC=C[C@@H](C)[C@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750750	C[C@H]1COC(=O)CC=C[C@@H](C)[C@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750752	C[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)CC=C1)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750754	C[C@@H]1C=CCC(=O)OC[C@H]2O[C@H](C=C[C@@H]2O)[C@H](C)C=CCC(=O)OC[C@@H]1NS(=O)(=O)c3ccc(C)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750756	C[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)[C@@H](Cc2ccccc2)NC1=O)NS(=O)(=O)c3ccc(C)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750759	CO[C@@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)CC=C[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750761	CO[C@H]1COC(=O)CC=C[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)C=C[C@@H]1C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750764	CO[C@@H]1COC(=O)CC=C[C@@H](C)COC(=O)[C@H](COCc2ccccc2)NC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750765	CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)CC=C[C@H]1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750766	CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750768	CO[C@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](C)[C@@H](COC(=O)CC=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750769	CO[C@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](C)[C@@H](COC(=O)[C@@H](OCc2ccccc2)C=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750771	CO[C@@H]1COC(=O)CC=C[C@H](C)[C@@H](COC(=O)[C@H](C)NC(=O)CC=C[C@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750773	CO[C@@H]1COC(=O)[C@@H](C)NC(=O)CC=C[C@@H](C)[C@@H](COC(=O)[C@H](COCc2ccccc2)NC(=O)CC=C[C@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750775	CO[C@@H]1C=CCC(=O)N2CCC[C@@H]2C(=O)OC[C@@H](C)C(=O)OC[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750776	CO[C@H]1COC(=O)[C@H]2CCCN2C(=O)CC=C[C@@H](C)[C@@H](COC(=O)CC=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750777	CO[C@H]1COC(=O)[C@H]2CCCN2C(=O)CC=C[C@@H](C)[C@@H](COC(=O)[C@@H](OCc3ccccc3)C=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750778	CO[C@@H]1COC(=O)CC=C[C@H](C)[C@@H](COC(=O)[C@H]2CCCN2C(=O)CC=C[C@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750779	CO[C@@H]1COC(=O)[C@H](CCSC)NC(=O)CC=C[C@@H](C)COC(=O)[C@@H]2CCCN2C(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750780	CO[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)[C@@H](C)COC(=O)CC=C[C@@H]1C)OC	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750782	C[C@H]1COC(=O)CC=C[C@@H](C)[C@H]2O[C@H](COC1=O)[C@@H](O)C=C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750783	C[C@H]1COC(=O)CC=C[C@@H](C)[C@H]2O[C@H](COC1=O)[C@H](O)C=C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750784	C[C@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](C)[C@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750786	CO[C@H]1COC(=O)CC=C[C@H](C)[C@@H](COC(=O)[C@@H](C)COC(=O)CC=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750787	CSCC[C@@H]1NC(=O)CC=C[C@@H](C)COC(=O)[C@@H](C)COC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750788	CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](COCc2ccccc2)NC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750790	CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](OCc2ccccc2)C=C[C@@H]1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750791	C[C@@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](C)[C@H](COC1=O)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750792	CSCC[C@@H]1NC(=O)CC=C[C@@H](C)COC(=O)[C@H](C)COC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750793	CO[C@H]1COC(=O)CC=C[C@H](C)COC(=O)[C@@H](OCc2ccccc2)C=C[C@@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750794	C[C@@H]1COC(=O)N[C@@H](C)C(=O)CC=C[C@@H](C)[C@@H](COC(=O)CC=C1)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750795	CO[C@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](C)[C@H](COC(=O)CC=C[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750796	CO[C@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](C)[C@H](COC(=O)[C@H](OCc2ccccc2)C=C[C@@H]1C)NS(=O)(=O)c3ccc(C)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750798	C[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H]3CCCN3C1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26750799	CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)CC=C[C@@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750801	CO[C@@H]1COC(=O)CC=C[C@@H](C)[C@@H](COC(=O)CC=C[C@H]1C)OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750805	CO[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)CC=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750807	C[C@@H]1C=CCC(=O)OC[C@H]2O[C@@H](C=C[C@@H]2O)[C@H](C)C=CCC(=O)OC[C@H]3O[C@H]1C=C[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750808	C[C@@H]1C=CCC(=O)N[C@@H](C)C(=O)OC[C@H]2O[C@@H](C=C[C@@H]2O)[C@H](C)C=CCC(=O)N[C@@H](C)C(=O)OC[C@H]3O[C@H]1C=C[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750809	C[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)[C@H](Cc3ccccc3)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750810	CSCC[C@@H]1NC(=O)CC=C[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)CC=C[C@@H](C)COC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750811	CO[C@@H]1COC(=O)[C@H](COCc2ccccc2)NC(=O)CC=C[C@@H](C)[C@@H](COC(=O)[C@H](COCc3ccccc3)NC(=O)CC=C[C@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750812	CO[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)CC=C[C@@H]1C)OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750813	CO[C@@H]1COC(=O)CC=C[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750814	CO[C@@H]1COC(=O)[C@@H](C)NC(=O)CC=C[C@@H](C)[C@@H](COC(=O)[C@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750816	CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750817	CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750818	CO[C@@H]1COC(=O)CC=C[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750819	CO[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)CC=C[C@@H](C)[C@@H](COC(=O)CC=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750820	CO[C@H]1COC(=O)[C@@H](C)NC(=O)CC=C[C@@H](C)[C@@H](COC(=O)CC=C[C@@H]1C)OC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26750821	CO[C@H]1COC(=O)CC=C[C@@H](C)COC(=O)[C@@H](C)NC(=O)CC=C[C@@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750822	CO[C@@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](C)NC(=O)CC=C[C@@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750823	CO[C@H]1COC(=O)CC=C[C@H](C)COC(=O)[C@@H](C)NC(=O)CC=C[C@@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750824	CO[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)[C@@H](C)NC(=O)CC=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750827	CO[C@H]1COC(=O)CC=C[C@@H](C)[C@@H](COC(=O)CCC[C@@H]1C)OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750828	CO[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)CCC[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750829	CO[C@@H]1COC(=O)[C@H](C)NC(=O)CC=C[C@@H](OC)[C@H](C)COC(=O)CCC[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750830	CO[C@H]1COC(=O)CCC[C@@H](C)[C@@H](COC(=O)[C@H]2CCCN2C(=O)CC=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750831	CO[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)CCC[C@@H]1C)OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26750832	CO[C@@H]1COC(=O)CC=C[C@@H](C)[C@H]2O[C@H](COC(=O)CCC[C@H]1C)[C@@H](O)C=C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750833	CO[C@H]1COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)COC(=O)CCC[C@@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750836	CO[C@H]1COC(=O)CC=C[C@H](C)[C@H](COC(=O)CC=C[C@@H]1C)NS(=O)(=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750837	CO[C@H]1COC(=O)[C@@H](CCSC)NC(=O)CC=C[C@@H](C)[C@@H](COC(=O)[C@@H](OCc2ccccc2)C=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750838	CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750839	C[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)CC=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750840	C[C@@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)CC=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750841	CO[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)CC=C[C@@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750842	C[C@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](Cc3ccccc3)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750843	CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)[C@H](COCc3ccccc3)NC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750846	CO[C@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)CC=C[C@@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750847	CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)CCC[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750848	CO[C@H]1COC(=O)CCC[C@@H](C)[C@@H](COC(=O)[C@@H](C)NC(=O)CC=C[C@@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750850	CO[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)CC=C[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750851	CO[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H](C)COC(=O)CCC[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750852	CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)CC=C[C@@H](C)COC(=O)CCC[C@H]1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750855	COC(=O)C\C=C/[C@@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750858	COC(=O)C\C=C/[C@@H](C)[C@@H]1O[C@H](CO)[C@@H](O)C=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750859	COC(=O)C\C=C/[C@@H](C)[C@H]1O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750860	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CO	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26750861	COC(=O)[C@H](CCSC)NC(=O)C\C=C/[C@@H](C)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750862	CO[C@H](CO)[C@H](C)\C=C/CC(=O)N[C@@H](Cc1ccccc1)C(=O)OC	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750863	COC(=O)C\C=C/[C@H](C)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750864	CO[C@H](CO)[C@H](C)\C=C/CC(=O)N[C@@H](CCSC)C(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750867	COC(=O)[C@H](C)NC(=O)C\C=C/[C@@H](C)[C@@H]1O[C@H](CO)[C@@H](O)C=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750868	C=CC(=O)N1C(=O)c2ccccc2S1(=O)=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750869	Cc1ccc(O[C@H]2C=C[C@@H](CC=C)O[C@H]2COC(=O)NCc3cccc4ccccc34)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750870	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)NCc3cccc4ccccc34)c5ccccc5)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
26750871	CCCNC(=O)OC[C@@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750872	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)N3CCCCC3)c4ccccc4)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
26750873	CO\N=C(\C)/CCC(=O)OC[C@@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750874	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2CO\N=C(\C)/CCC(=O)OC[C@@H]3O[C@@H](C=C[C@@H]3Oc4ccc(OC)cc4)c5ccccc5)c6ccccc6)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750875	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCC(=O)OC[C@@H]2O[C@@H](C=C[C@@H]2Oc3ccc(OC)cc3)c4ccccc4)C=C[C@@H]1Oc5ccc(OC)cc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750876	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N\OCC[C@H]3O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)\C)c4ccccc4)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750877	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N/O[C@@H](C)CN3CCCCc4nc(C)c(C)cc34)\C)c5ccccc5)cc1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26750878	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N/O[C@@H](C)CN3CCCc4nc(C)c(C)cc34)\C)c5ccccc5)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750879	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N/OC[C@@H](O)[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3O)\C)c5ccccc5)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750880	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N/O[C@@H]3C=C[C@@H](CC=C)O[C@@H]3CO)\C)c4ccccc4)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750881	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N/OC[C@@H](O)COCc3occc3)\C)c4ccccc4)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750882	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N/O[C@@H](C)c3cn(nn3)[C@H]4COC[C@H]4O)\C)c5ccccc5)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750884	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N/O[C@@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)\C)c5ccccc5)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750885	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N/O[C@@H](C)c3onc(c3)c4c(C)cc(C)cc4C)\C)c5ccccc5)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750886	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)\C)c4ccccc4)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750887	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N\O[C@@H]3O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)\C)c4ccccc4)cc1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26750888	CO\N=C(\C)/CCC(=O)OC[C@@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750889	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2CO\N=C(\C)/CCC(=O)OC[C@@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5)c6ccccc6)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750890	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCC(=O)OC[C@@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4)C=C[C@@H]1Oc5ccc(OC)cc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750891	CC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCC(=O)OC[C@@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4)C=C[C@@H]1OC(=O)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750892	C[C@@H](CN1CCCCc2nc(C)c(C)cc12)O\N=C(\C)/CCC(=O)OC[C@@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26750893	C[C@@H](CN1CCCc2nc(C)c(C)cc12)O\N=C(\C)/CCC(=O)OC[C@@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750894	C\C(=N\OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O)\CCC(=O)OC[C@@H]3O[C@@H](C=C[C@@H]3Oc4ccc(C)cc4)C#Cc5ccccc5	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750895	C\C(=N\O[C@@H]1C=C[C@@H](CC=C)O[C@@H]1CO)\CCC(=O)OC[C@@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750896	C\C(=N\OC[C@@H](O)COCc1occc1)\CCC(=O)OC[C@@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750897	C[C@H](O\N=C(\C)/CCC(=O)OC[C@@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cn(nn4)[C@H]5COC[C@H]5O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750898	C[C@H](O\N=C(\C)/CCC(=O)OC[C@@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4cn(nn4)[C@H](CO)Cc5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750900	C[C@H](O\N=C(\C)/CCC(=O)OC[C@@H]1O[C@@H](C=C[C@@H]1Oc2ccc(C)cc2)C#Cc3ccccc3)c4onc(c4)c5c(C)cc(C)cc5C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750901	CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO\N=C(\C)/CCC(=O)OC[C@@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750902	CC(=O)OC[C@H]1O[C@@H](O\N=C(/C)\CCC(=O)OC[C@@H]2O[C@@H](C=C[C@@H]2Oc3ccc(C)cc3)C#Cc4ccccc4)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750903	CO\N=C/C[C@H]1O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750904	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2CO\N=C/C[C@H]3O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)c4ccccc4)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750905	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C/C[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2)C=C[C@@H]1Oc3ccc(OC)cc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750906	CC(=O)OC[C@@H]1O[C@H](C\C=N/OCC[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2)C=C[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750907	C[C@@H](CN1CCCCc2nc(C)c(C)cc12)O\N=C/C[C@H]3O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750908	C[C@@H](CN1CCCc2nc(C)c(C)cc12)O\N=C/C[C@H]3O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750909	CC(=O)OC[C@@H]1O[C@H](C\C=N/OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)C=C[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750910	CC(=O)OC[C@@H]1O[C@H](C\C=N/O[C@@H]2C=C[C@@H](CC=C)O[C@@H]2CO)C=C[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750911	CC(=O)OC[C@@H]1O[C@H](C\C=N/OC[C@@H](O)COCc2occc2)C=C[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750912	C[C@H](O\N=C/C[C@H]1O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cn(nn2)[C@H]3COC[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750914	C[C@H](O\N=C/C[C@H]1O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2cn(nn2)[C@H](CO)Cc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750915	C[C@H](O\N=C/C[C@H]1O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)c2onc(c2)c3c(C)cc(C)cc3C	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750916	CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO\N=C/C[C@H]2O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750917	CC(=O)OC[C@@H]1O[C@H](C\C=N/O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)C=C[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26750918	CO\N=C(/C)\CCN1CCCCc2nc(C)c(C)cc12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750919	COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C(/C)\CCN3CCCCc4nc(C)c(C)cc34)c5ccccc5)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750920	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCN2CCCCc3nc(C)c(C)cc23)C=C[C@@H]1Oc4ccc(OC)cc4	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750921	CC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCN2CCCCc3nc(C)c(C)cc23)C=C[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750922	C[C@@H](CN1CCCCc2nc(C)c(C)cc12)O\N=C(/C)\CCN3CCCCc4nc(C)c(C)cc34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750923	C[C@@H](CN1CCCc2nc(C)c(C)cc12)O\N=C(/C)\CCN3CCCCc4nc(C)c(C)cc34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750924	C\C(=N/OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)\CCN3CCCCc4nc(C)c(C)cc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750925	C\C(=N/O[C@H]1C=C[C@@H](CC=C)O[C@H]1CO)\CCN2CCCCc3nc(C)c(C)cc23	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750926	C\C(=N/OC[C@@H](O)COCc1occc1)\CCN2CCCCc3nc(C)c(C)cc23	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750927	C[C@H](O\N=C(/C)\CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@@H]4COC[C@@H]4O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750928	C[C@H](O\N=C(/C)\CCN1CCCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750930	C[C@H](O\N=C(/C)\CCN1CCCCc2nc(C)c(C)cc12)c3onc(c3)c4c(C)cc(C)cc4C	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750931	CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO\N=C(/C)\CCN2CCCCc3nc(C)c(C)cc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750932	CC(=O)OC[C@H]1O[C@@H](O\N=C(/C)\CCN2CCCCc3nc(C)c(C)cc23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750933	CO\N=C(/C)\CCN1CCCc2nc(C)c(C)cc12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26750934	COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C(/C)\CCN3CCCc4nc(C)c(C)cc34)c5ccccc5)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750935	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCN2CCCc3nc(C)c(C)cc23)C=C[C@@H]1Oc4ccc(OC)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750936	CC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCN2CCCc3nc(C)c(C)cc23)C=C[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750937	C[C@@H](CN1CCCCc2nc(C)c(C)cc12)O\N=C(/C)\CCN3CCCc4nc(C)c(C)cc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750938	C[C@@H](CN1CCCc2nc(C)c(C)cc12)O\N=C(/C)\CCN3CCCc4nc(C)c(C)cc34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750939	C\C(=N/OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)\CCN3CCCc4nc(C)c(C)cc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750941	C\C(=N/OC[C@@H](O)COCc1occc1)\CCN2CCCc3nc(C)c(C)cc23	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750942	C[C@H](O\N=C(/C)\CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@@H]4COC[C@@H]4O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750943	C[C@H](O\N=C(/C)\CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750945	C[C@H](O\N=C(/C)\CCN1CCCc2nc(C)c(C)cc12)c3onc(c3)c4c(C)cc(C)cc4C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750946	CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO\N=C(/C)\CCN2CCCc3nc(C)c(C)cc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750947	CC(=O)OC[C@H]1O[C@@H](O\N=C(/C)\CCN2CCCc3nc(C)c(C)cc23)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750948	CO\N=C/c1ccc(cc1)C(=O)N2[C@@H](CC[C@H](C)[C@H]2c3ccc(C)cc3)C(=O)OC	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750950	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C/c2ccc(cc2)C(=O)N3[C@@H](CC[C@H](C)[C@H]3c4ccc(C)cc4)C(=O)OC)C=C[C@@H]1Oc5ccc(OC)cc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750951	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/OCC[C@H]3O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)cc2)c4ccc(C)cc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750952	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/O[C@@H](C)CN3CCCCc4nc(C)c(C)cc34)cc2)c5ccc(C)cc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750953	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/O[C@@H](C)CN3CCCc4nc(C)c(C)cc34)cc2)c5ccc(C)cc5	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750954	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/OC[C@@H](O)[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3O)cc2)c5ccc(C)cc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750955	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/O[C@@H]3C=C[C@@H](CC=C)O[C@@H]3CO)cc2)c4ccc(C)cc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750956	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/OC[C@@H](O)COCc3occc3)cc2)c4ccc(C)cc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750957	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/O[C@@H](C)c3cn(nn3)[C@H]4COC[C@H]4O)cc2)c5ccc(C)cc5	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750958	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/O[C@@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)cc2)c5ccc(C)cc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750961	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)cc2)c4ccc(C)cc4	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26750962	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/O[C@@H]3O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)cc2)c4ccc(C)cc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750964	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/OC[C@@H]2O[C@@H](C=C[C@@H]2Oc3ccc(OC)cc3)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750965	CCCNC(=O)OC[C@H]1O[C@@H](CCO\N=C/[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)\C=C/CC(=O)OC)C=C[C@@H]1Oc3ccc(OC)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750966	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/OCC[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750967	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750968	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/O[C@@H](C)CN2CCCc3nc(C)c(C)cc23	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26750969	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750970	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/O[C@@H]2C=C[C@@H](CC=C)O[C@@H]2CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750971	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/OC[C@@H](O)COCc2occc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750972	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/O[C@@H](C)c2cn(nn2)[C@H]3COC[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750974	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/O[C@@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750975	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/O[C@@H](C)c2onc(c2)c3c(C)cc(C)cc3C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750976	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750977	COC(=O)C\C=C/[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)\C=N/O[C@@H]2O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26750978	CO\N=C\1/[C@H](O)[C@@H](Oc2ccc(OC)cc12)c3cccc(OC)c3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26750979	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2CO\N=C\3/[C@H](O)[C@@H](Oc4ccc(OC)cc34)c5cccc(OC)c5)c6ccccc6)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750980	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C/2\[C@H](O)[C@H](Oc3ccc(OC)cc23)c4cccc(OC)c4)C=C[C@@H]1Oc5ccc(OC)cc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750981	COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3\C(=N/OCC[C@H]4O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C4)\[C@@H]2O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750982	COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3\C(=N\O[C@@H](C)CN4CCCCc5nc(C)c(C)cc45)\[C@@H]2O	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750983	COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3\C(=N\O[C@@H](C)CN4CCCc5nc(C)c(C)cc45)\[C@@H]2O	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26750984	COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3\C(=N/OC[C@@H](O)[C@@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4O)\[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750985	COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3\C(=N/O[C@H]4C=C[C@@H](CC=C)O[C@H]4CO)\[C@@H]2O	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
26750986	COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3\C(=N\OC[C@@H](O)COCc4occc4)\[C@@H]2O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750987	COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3\C(=N\O[C@@H](C)c4cn(nn4)[C@H]5COC[C@H]5O)\[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750989	COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3\C(=N/O[C@@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5)\[C@@H]2O	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750991	COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3\C(=N\OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)\[C@@H]2O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26750992	COc1cccc(c1)[C@H]2Oc3ccc(OC)cc3\C(=N/O[C@@H]4O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)\[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750993	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26750994	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC[C@@H]4O[C@@H](C=C[C@@H]4Oc5ccc(OC)cc5)c6ccccc6)C2C1=O	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Training
26750995	CCCNC(=O)OC[C@H]1O[C@@H](CCO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(CC)C4=O)C=C[C@@H]1Oc5ccc(OC)cc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26750997	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H](C)CN4CCCCc5nc(C)c(C)cc45)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750998	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H](C)CN4CCCc5nc(C)c(C)cc45)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26750999	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC[C@@H](O)[C@H]4O[C@H]5OC(C)(C)O[C@H]5[C@@H]4O)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751001	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC[C@@H](O)COCc4occc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751003	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H](C)c4cn(nn4)[C@H]5COC[C@H]5O)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751004	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H](C)c4cn(nn4)[C@H](CO)Cc5ccccc5)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751008	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751009	CO\N=C\1/[C@@H]2CCN3N([C@H]2[C@H](O)[C@H]4O[C@H]14)C(=O)N(C3=O)c5ccccc5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751010	COc1ccc(O[C@H]2C=C[C@H](O[C@H]2CO\N=C\3/[C@@H]4CCN5N([C@H]4[C@H](O)[C@H]6O[C@H]36)C(=O)N(C5=O)c7ccccc7)c8ccccc8)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751011	CCCNC(=O)OC[C@H]1O[C@@H](CCO\N=C\2/[C@@H]3CCN4N([C@H]3[C@H](O)[C@H]5O[C@H]25)C(=O)N(C4=O)c6ccccc6)C=C[C@@H]1Oc7ccc(OC)cc7	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751012	CC(=O)OC[C@H]1O[C@@H](CCO\N=C\2/[C@@H]3CCN4N([C@H]3[C@H](O)[C@H]5O[C@H]25)C(=O)N(C4=O)c6ccccc6)C=C[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751013	C[C@@H](CN1CCCCc2nc(C)c(C)cc12)O\N=C\3/[C@@H]4CCN5N([C@H]4[C@H](O)[C@H]6O[C@H]36)C(=O)N(C5=O)c7ccccc7	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751014	C[C@@H](CN1CCCc2nc(C)c(C)cc12)O\N=C\3/[C@@H]4CCN5N([C@H]4[C@H](O)[C@H]6O[C@H]36)C(=O)N(C5=O)c7ccccc7	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751015	CC1(C)O[C@@H]2O[C@H]([C@H](O)CO\N=C\3/[C@@H]4CCN5N([C@H]4[C@H](O)[C@H]6O[C@H]36)C(=O)N(C5=O)c7ccccc7)[C@@H](O)[C@@H]2O1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751016	OC[C@H]1O[C@H](CC=C)C=C[C@H]1O\N=C\2/[C@@H]3CCN4N([C@H]3[C@H](O)[C@H]5O[C@H]25)C(=O)N(C4=O)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751018	O[C@@H](COCc1occc1)CO\N=C\2/[C@@H]3CCN4N([C@H]3[C@H](O)[C@H]5O[C@H]25)C(=O)N(C4=O)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751019	C[C@H](O\N=C\1/[C@@H]2CCN3N([C@H]2[C@H](O)[C@H]4O[C@H]14)C(=O)N(C3=O)c5ccccc5)c6cn(nn6)[C@H]7COC[C@H]7O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751020	C[C@H](O\N=C\1/[C@@H]2CCN3N([C@H]2[C@H](O)[C@H]4O[C@H]14)C(=O)N(C3=O)c5ccccc5)c6cn(nn6)[C@H](CO)Cc7ccccc7	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751022	C[C@H](O\N=C\1/[C@@H]2CCN3N([C@H]2[C@H](O)[C@H]4O[C@H]14)C(=O)N(C3=O)c5ccccc5)c6onc(c6)c7c(C)cc(C)cc7C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751023	CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO\N=C\2/[C@@H]3CCN4N([C@H]3[C@H](O)[C@H]5O[C@H]25)C(=O)N(C4=O)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751024	CC(=O)OC[C@H]1O[C@@H](O\N=C\2/[C@@H]3CCN4N([C@H]3[C@H](O)[C@H]5O[C@H]25)C(=O)N(C4=O)c6ccccc6)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751025	CO\N=C/[C@@H](C)[C@H](OCc1ccccc1)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751026	COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C/[C@@H](C)[C@H](OCc3ccccc3)C(C)C)c4ccccc4)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751027	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1Oc3ccc(OC)cc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751028	CC(C)[C@@H](OCc1ccccc1)[C@H](C)\C=N/OCC[C@H]2O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751029	C[C@@H](CN1CCCCc2nc(C)c(C)cc12)O\N=C/[C@@H](C)[C@H](OCc3ccccc3)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751030	C[C@@H](CN1CCCc2nc(C)c(C)cc12)O\N=C/[C@@H](C)[C@H](OCc3ccccc3)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751032	CC(C)[C@@H](OCc1ccccc1)[C@H](C)\C=N/O[C@H]2C=C[C@@H](CC=C)O[C@H]2CO	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751034	CC(C)[C@@H](OCc1ccccc1)[C@H](C)\C=N/O[C@@H](C)c2cn(nn2)[C@@H]3COC[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751036	CC(C)[C@@H](OCc1ccccc1)[C@H](C)\C=N/O[C@@H](C)c2cn(nn2)[C@H](CO)Cc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751038	CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO\N=C/[C@@H](C)[C@H](OCc2ccccc2)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751040	CCc1cc2CN(CC\C(=N\OC)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751041	CCc1cc2CN(CC\C(=N\OC[C@H]3O[C@@H](C=C[C@@H]3Oc4ccc(OC)cc4)c5ccccc5)\C)CCc2nc1CC	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751042	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCN2CCc3nc(CC)c(CC)cc3C2)C=C[C@@H]1Oc4ccc(OC)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751043	CCc1cc2CN(CC\C(=N\OCC[C@H]3O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751044	CCc1cc2CN(CC\C(=N\O[C@@H](C)CN3CCCCc4nc(C)c(C)cc34)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751045	CCc1cc2CN(CC\C(=N\O[C@@H](C)CN3CCCc4nc(C)c(C)cc34)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751046	CCc1cc2CN(CC\C(=N\OC[C@@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26751047	CCc1cc2CN(CC\C(=N\O[C@H]3C=C[C@@H](CC=C)O[C@H]3CO)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751048	CCc1cc2CN(CC\C(=N\OC[C@@H](O)COCc3occc3)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751049	CCc1cc2CN(CC\C(=N\O[C@@H](C)c3cn(nn3)[C@@H]4COC[C@@H]4O)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751051	CCc1cc2CN(CC\C(=N\O[C@@H](C)c3cn(nn3)[C@H](CO)Cc4ccccc4)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751052	CCc1cc2CN(CC\C(=N\O[C@@H](C)c3onc(c3)c4c(C)cc(C)cc4C)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751053	CCc1cc2CN(CC\C(=N\OC[C@@H](C)[C@H](OCc3ccccc3)C(C)C)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751054	CCc1cc2CN(CC\C(=N\O[C@@H]3O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)\C)CCc2nc1CC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751055	CO\N=C(/C)\CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751056	COc1ccc(O[C@H]2C=C[C@H](O[C@@H]2CO\N=C(/C)\CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6)c7ccccc7)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26751057	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5)C=C[C@@H]1Oc6ccc(OC)cc6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751058	CC(=O)OC[C@@H]1O[C@H](CCO\N=C(/C)\CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5)C=C[C@@H]1OC(=O)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751059	C[C@@H](CN1CCCCc2nc(C)c(C)cc12)O\N=C(/C)\CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751060	C[C@@H](CN1CCCc2nc(C)c(C)cc12)O\N=C(/C)\CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751061	C\C(=N/OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)\CCN3CCc4nc(c5ccccc5)c(cc4C3)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751062	C\C(=N/O[C@H]1C=C[C@@H](CC=C)O[C@H]1CO)\CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751063	C\C(=N/OC[C@@H](O)COCc1occc1)\CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751064	C[C@H](O\N=C(/C)\CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@@H]6COC[C@@H]6O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751066	C[C@H](O\N=C(/C)\CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5cn(nn5)[C@H](CO)Cc6ccccc6	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751067	C[C@H](O\N=C(/C)\CCN1CCc2nc(c3ccccc3)c(cc2C1)c4ccccc4)c5onc(c5)c6c(C)cc(C)cc6C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751068	CC(C)[C@@H](OCc1ccccc1)[C@H](C)CO\N=C(/C)\CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751069	CC(=O)OC[C@H]1O[C@@H](O\N=C(/C)\CCN2CCc3nc(c4ccccc4)c(cc3C2)c5ccccc5)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751071	CO[C@H](\C=N/OC[C@@H]1O[C@@H](C=C[C@@H]1Oc2ccc(OC)cc2)c3ccccc3)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751072	CCCNC(=O)OC[C@@H]1O[C@H](CCO\N=C/[C@@H](OC)[C@H](C)\C=C/CC(=O)OC)C=C[C@@H]1Oc2ccc(OC)cc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751073	CO[C@H](\C=N/OCC[C@H]1O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751074	CO[C@H](\C=N/O[C@@H](C)CN1CCCCc2nc(C)c(C)cc12)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751075	CO[C@H](\C=N/O[C@@H](C)CN1CCCc2nc(C)c(C)cc12)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751079	CO[C@H](\C=N/O[C@@H](C)c1cn(nn1)[C@H]2COC[C@H]2O)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751081	CO[C@H](\C=N/O[C@@H](C)c1cn(nn1)[C@H](CO)Cc2ccccc2)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751082	CO[C@H](\C=N/O[C@@H](C)c1onc(c1)c2c(C)cc(C)cc2C)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26751084	CO[C@H](\C=N/O[C@@H]1O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751086	COC(=O)[C@H]1[C@@H](C(=O)[C@@]2(O)c3ccccc3O[C@@]12c4ccccc4)c5ccccc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751088	COC(=O)[C@@H]1[C@@H](O)[C@]2(O)c3ccccc3O[C@@]2([C@H]1c4ccccc4)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26751089	COC(=O)[C@@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@H]1c4ccccc4)c5ccc(OC)cc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751092	CC1=CC2=C([C@@H](O)[C@H]3O[C@@H]3C2=O)C(=O)O1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751093	CC1=CC2=C([C@H](O)[C@H]3O[C@@H]3C2=O)C(=O)O1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751094	C[C@@H]1O[C@@H]2C3=C(C1[C@@H]4[C@@H](C)OC=C5[C@H](O)[C@H]6O[C@@H]6\C(=N/OCc7ccccc7)\[C@@]245)C(=O)[C@H]8O[C@@H]8[C@H]3O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751095	C[C@@H]1O[C@@H]2C3=C(C1[C@@H]4[C@@H](C)OC=C5[C@H](OC(=O)C)[C@H]6O[C@@H]6C(=O)[C@@]245)C(=O)[C@H]7O[C@@H]7[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751096	C[C@@H]1O[C@@H]2C3=C(C1[C@@H]4[C@@H](C)OC=C5[C@H](O)[C@H]6O[C@@H]6C(=O)[C@@]245)C(=O)[C@H]7O[C@@H]7[C@H]3OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751097	C\C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751098	C\C=C/C1=C(CO)[C@H](O)[C@H]2O[C@H]2[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751104	CO[C@@H](C(C)C)[C@@H](C)[C@@H]1OC(=O)C[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751105	CCO[C@@H]([C@H](C)\C=C/CC(=O)OC)c1cc(OC)cc(c1OC)[N+](=O)[O-]	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751106	C[C@@H]1CN2[C@@H](CC[C@@H](C)[C@H]2c3ccc(Br)cc3)C(=O)O1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751107	CCCC[C@@H]1CN2[C@@H](CC[C@@H](C)[C@H]2c3ccc(Br)cc3)C(=O)O1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751108	C[C@@H]1CC[C@@H]2N(C[C@@H](COS(=O)(=O)c3ccc(C)cc3)OC2=O)[C@@H]1c4ccc(Br)cc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751109	C[C@@H]1CC[C@@H]2N(C[C@@H](CN=[N+]=[N-])OC2=O)[C@@H]1c3ccc(Br)cc3	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
26751110	C[C@@H]1CC[C@@H]2N(C[C@H](O)CNC2=O)[C@@H]1c3ccc(Br)cc3	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751111	CCCC[C@@H]1CN2[C@@H](CC[C@H](C)[C@H]2c3ccc(Br)cc3)C(=O)O1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751112	CC(C)C(=O)N[C@@H]1CCCN1C(=O)\C=C/c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751113	CC(C)C(=O)N[C@H]1CCCN1C(=O)\C=C/c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751115	COc1ccc(cc1)c2ccc3N(C[C@H](O)CN4CCCc5nc(ccc45)c6ccc(Br)cc6)CCCc3n2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751116	CN1CCN(C[C@H](O)CN2CCCc3nc(C)c(C)cc23)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751119	CON(C)C(=O)c1nnc2c3ccccc3n(c2n1)S(=O)(=O)c4ccc(C)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751120	Cc1ccc(cc1)S(=O)(=O)n2c3ccccc3c4nnc(nc24)C(=O)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751124	Brc1ccc(cc1)c2ccc3N(CCCc3n2)C(=O)NCCC[N+]4=CC=N[C@H]4c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751125	Cc1ccc2[nH]c3nc(CCCn4ccnc4c5ccccc5)nnc3c2c1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751127	Cc1cc2N(C[C@H](O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCc2nc1C	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751129	Cc1cc2N(C[C@H](O)CN3CCCc4nc(ccc34)c5ccc(Br)cc5)CCCCc2nc1C	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751130	COc1ccc(cc1)c2ccc3N(C[C@H](O)CN4CCCc5nc(C)c(C)cc45)CCCc3n2	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Training
26751131	Cc1cc2N(CC(O)CN3CCCc4nc(C)c(C)cc34)CCCc2nc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751132	CCN(CC)C[C@@H](O)CN1CCCCc2nc(C)c(C)cc12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751133	COC(=O)NC\C=C/c1occ(CC\C=C/C(=O)OC)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751134	CO[C@H]1C[C@@H]2C[C@H](O)C[C@@H](CC(=O)O[C@H](C[C@@H]3CC[C@H](C)[C@@H](C1)O3)\C=C/CC(C)C)O2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751139	COc1cc(O)c(C(=O)\C=C/c2ccc3OCOc3c2)c(OC)c1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751140	COCOc1ccc(Br)cc1C(=O)\C=C/c2ccc3OCOc3c2	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751142	Fc1ccc(cc1)C(=O)\C=C/c2ccc3OCOc3c2	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751144	COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2O	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26751145	Nc1ccccc1C(=O)\C=C/c2ccc3OCOc3c2	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26751146	COCOc1cc(OC)ccc1C(=O)\C=C/c2ccc3OCOc3c2	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751147	COc1ccc2C(=O)[C@H](O)[C@H](Oc2c1)c3cccc(c3)C(F)(F)F	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26751148	COc1cccc(c1)[C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2O	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751149	Oc1ccccc1C(=O)\C=C/c2ccccc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26751154	O[C@@H](C1CCCCC1)C2=CCCCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751155	O[C@@H](COCc1ccccc1)C2=CCCCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751157	CC(C)[C@H](O)C1=CCCCC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751160	O[C@@H](CCOCc1ccccc1)C2=CCCCC2=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26751162	O[C@@H](CCOC(c1ccccc1)(c2ccccc2)c3ccccc3)C4=CCCCC4=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26751164	CC\C=C/CC[C@H](O)C1=CCCCC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751165	O[C@@H](CCc1ccccc1)C2=CCCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751166	COC(=O)C([C@@H]1CCCC(=O)C1)C(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751168	O[C@H](CCCCBr)C1=CCCCC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751169	CCOC(=O)C[C@H]([C@@H]1CCCCC1=O)C(=O)OCC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751171	CCOC(=O)C[C@@H](CC(=O)C)C(=O)OCC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751174	C[C@H]1CC[C@@H](N[C@@H]1c2ccc(C=C)cc2)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751176	C[C@H]1CC[C@@H]2N([C@@H]1c3ccc(Br)cc3)C(=O)[C@@H]4CC[C@H](C)[C@H](N4C2=O)c5ccc(Br)cc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751177	C[C@H]1CC[C@@H](N[C@@H]1c2ccc(cc2)C#Cc3ccccc3)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751178	C[C@@H]1CC[C@@H]2N([C@@H]1c3ccc(Br)cc3)C(=O)[C@@H]4CC[C@@H](C)[C@@H](N4C2=O)c5ccc(Br)cc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751181	BrC1=CC(=C)[C@@H]2O[C@@H]2C13OCCCO3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751182	CCOC(=O)C1=NO[C@]2(C1)C=C(Br)C3(OCCCO3)[C@H]4O[C@@H]24	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751184	CC(=NOCc1cccc(c1)c2onc(c2)c3ccccc3)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751186	CC(=NOCc1ccc(cc1)c2onc(c2)c3ccccc3)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751187	COc1cccc(c1)[C@H](O)Cn2cc(nn2)c3ccc(CON=C(C)C)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751188	COc1cccc(c1)[C@H](O)Cn2cc(nn2)c3cccc(CON=C(C)C)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751190	CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751191	CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751193	Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCc2ccccc2)CC(=O)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Training
26751194	O[C@@H]1C\C(=N\OCc2ccccc2)\[C@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751195	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(Cc4ccccc4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751196	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(Cc4ccccc4)C3=O)\C)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751197	O[C@@H]1C\C(=N\OCCCC#C)\[C@H]2CC[C@H]3C([C@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751198	O[C@@H](COCc1occc1)CO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(Cc5ccccc5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751199	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(Cc4ccccc4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751200	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(Cc5ccccc5)C4=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751202	CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(Cc5ccccc5)C4=O)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751203	O[C@@H]1C\C(=N\OCc2ccccc2)\C3CC[C@@H]4[C@@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751204	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2C1CC[C@@H]3[C@@H]2C(=O)N(C3=O)c4ccc(F)cc4F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751205	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2C1CC[C@@H]3[C@@H]2C(=O)N(C3=O)c4ccc(F)cc4F)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751206	O[C@@H]1C\C(=N\OCCCC#C)\C2CC[C@@H]3[C@@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751211	CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3C2CC[C@@H]4[C@@H]3C(=O)N(C4=O)c5ccc(F)cc5F)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751213	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(Cc4ccccc4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751218	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(Cc5ccccc5)C4=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751219	O[C@@H]1C\C(=N\NC(=O)OCc2ccccc2)\[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(Cc5ccccc5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751221	O[C@@H]1C\C(=N\OCc2ccccc2)\[C@@H]3CC[C@@H]4[C@@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751222	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@@H]3[C@@H]2C(=O)N(C3=O)c4ccc(F)cc4F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751223	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@@H]3[C@@H]2C(=O)N(C3=O)c4ccc(F)cc4F)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751224	O[C@@H]1C\C(=N\OCCCC#C)\[C@@H]2CC[C@@H]3[C@@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751225	O[C@@H](COCc1occc1)CO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@@H]4[C@@H]3C(=O)N(C4=O)c5ccc(F)cc5F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751226	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@@H]3[C@@H]2C(=O)N(C3=O)c4ccc(F)cc4F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751227	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@@H]4[C@@H]3C(=O)N(C4=O)c5ccc(F)cc5F)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751228	O[C@@H]1C\C(=N\NC(=O)OCc2ccccc2)\[C@@H]3CC[C@@H]4[C@@H]([C@H]3[C@@H]1O)C(=O)N(C4=O)c5ccc(F)cc5F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751229	CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@@H]4[C@@H]3C(=O)N(C4=O)c5ccc(F)cc5F)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751230	O[C@@H]1C\C(=N\OCc2ccccc2)\[C@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751231	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751232	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751233	O[C@@H]1C\C(=N\OCCCC#C)\[C@H]2CC[C@H]3C([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751234	O[C@@H](COCc1occc1)CO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751235	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751236	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751239	O[C@@H]1C\C(=N\OCc2ccccc2)\[C@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751240	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(Cc4ccc5OCOc5c4)C3=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751241	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(Cc4ccc5OCOc5c4)C3=O)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751242	O[C@@H]1C\C(=N\OCCCC#C)\[C@H]2CC[C@H]3C([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751243	O[C@@H](COCc1occc1)CO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(Cc5ccc6OCOc6c5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751244	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(Cc4ccc5OCOc5c4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751245	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(Cc5ccc6OCOc6c5)C4=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751246	O[C@@H]1C\C(=N\NC(=O)OCc2ccccc2)\[C@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751247	CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(Cc5ccc6OCOc6c5)C4=O)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751248	O[C@@H]1C\C(=N\OCc2ccccc2)\[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751249	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751250	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751251	O[C@@H]1C\C(=N\OCCCC#C)\[C@@H]2CC[C@H]3C([C@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751252	O[C@@H](COCc1occc1)CO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751254	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751255	O[C@@H]1C\C(=N\NC(=O)OCc2ccccc2)\[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751256	CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751257	O[C@@H]1C\C(=N\OCc2ccccc2)\[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26751258	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(Cc4ccc5OCOc5c4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751259	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(Cc4ccc5OCOc5c4)C3=O)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751260	O[C@@H]1C\C(=N\OCCCC#C)\[C@@H]2CC[C@H]3C([C@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26751261	O[C@@H](COCc1occc1)CO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(Cc5ccc6OCOc6c5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751262	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(Cc4ccc5OCOc5c4)C3=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751263	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(Cc5ccc6OCOc6c5)C4=O)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751264	O[C@@H]1C\C(=N\NC(=O)OCc2ccccc2)\[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(Cc5ccc6OCOc6c5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751267	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C[C@@H]4CCCO4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751268	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C[C@@H]4CCCO4)C3=O)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751269	O[C@@H]1C\C(=N\OCCCC#C)\[C@H]2CC[C@H]3C([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751270	O[C@@H](COCc1occc1)CO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(C[C@@H]5CCCO5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751271	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C[C@@H]4CCCO4)C3=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751272	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(C[C@@H]5CCCO5)C4=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751273	O[C@@H]1C\C(=N\NC(=O)OCc2ccccc2)\[C@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751274	CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(C[C@@H]5CCCO5)C4=O)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751275	C[C@H](N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCc4ccccc4)C2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Training
26751276	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N([C@@H](C)c4ccccc4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751277	C[C@H](N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC\C=C(/C)\CCC=C(C)C)C2C1=O)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751278	C[C@H](N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCCCC#C)C2C1=O)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751279	C[C@H](N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC[C@@H](O)COCc4occc4)C2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751280	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N([C@@H](C)c4ccccc4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751281	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N([C@@H](C)c5ccccc5)C4=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751282	C[C@H](N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccccc4)C2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751283	C[C@H](N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H]4O[C@@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]4OC(=O)C)C2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751284	O[C@@H]1C\C(=N\OCc2ccccc2)\[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751285	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(C[C@@H]4CCCO4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751287	O[C@@H]1C\C(=N\OCCCC#C)\[C@@H]2CC[C@H]3C([C@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751289	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(C[C@@H]4CCCO4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751290	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(C[C@@H]5CCCO5)C4=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751291	O[C@@H]1C\C(=N\NC(=O)OCc2ccccc2)\[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C[C@@H]5CCCO5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751292	CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(C[C@@H]5CCCO5)C4=O)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751294	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N([C@@H](C)c4ccccc4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751296	C[C@H](N1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCCCC#C)C2C1=O)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751298	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N([C@@H](C)c4ccccc4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751299	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N([C@@H](C)c5ccccc5)C4=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751300	C[C@H](N1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccccc4)C2C1=O)c5ccccc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751301	C[C@H](N1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H]4O[C@@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]4OC(=O)C)C2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751302	CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCc4ccccc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751304	CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC\C=C(/C)\CCC=C(C)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751305	CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCCCC#C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751306	CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC[C@@H](O)COCc4occc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751307	CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCC)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751308	CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccc(OC)cc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751309	CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccccc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751311	CC(C)(C)N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCc4ccccc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751312	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C3=O)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751314	CC(C)(C)N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCCCC#C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Training
26751315	CC(C)(C)N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC[C@@H](O)COCc4occc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751316	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C3=O)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751317	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(C4=O)C(C)(C)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751318	CC(C)(C)N1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccccc4)C2C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751321	CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCC(C)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751322	CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC\C=C(/C)\CCC=C(C)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751323	CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCCCC#C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751324	CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC[C@@H](O)COCc4occc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751325	CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCC)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751328	CCOC(=O)CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H]4O[C@@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]4OC(=O)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751329	CC(C)(C)N1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCc4ccccc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751330	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(C3=O)C(C)(C)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26751331	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(C3=O)C(C)(C)C)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751332	CC(C)(C)N1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCCCC#C)C2C1=O	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Training
26751333	CC(C)(C)N1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC[C@@H](O)COCc4occc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751334	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(C3=O)C(C)(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751335	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(C4=O)C(C)(C)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751336	CC(C)(C)N1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccccc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751338	O[C@@H]1C\C(=N\OCc2ccccc2)\[C@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751339	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C4CCCCC4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751341	O[C@@H]1C\C(=N\OCCCC#C)\[C@H]2CC[C@H]3C([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751342	O[C@@H](COCc1occc1)CO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(C5CCCCC5)C4=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751343	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@H]3C2C(=O)N(C4CCCCC4)C3=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751344	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(C5CCCCC5)C4=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751345	O[C@@H]1C\C(=N\NC(=O)OCc2ccccc2)\[C@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751346	CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@H]4C3C(=O)N(C5CCCCC5)C4=O)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751347	CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCc4ccccc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751348	CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCC(C)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751349	CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC\C=C(/C)\CCC=C(C)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751350	CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCCCC#C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751351	CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC[C@@H](O)COCc4occc4)C2C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751353	CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccc(OC)cc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751354	CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccccc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751355	CCN1C(=O)[C@H]2CC[C@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H]4O[C@@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]4OC(=O)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751356	O[C@@H]1C\C(=N\OCc2ccccc2)\[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751357	CC(C)CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(C4CCCCC4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751358	CC(=CCC\C(=C\CO\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(C4CCCCC4)C3=O)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751359	O[C@@H]1C\C(=N\OCCCC#C)\[C@@H]2CC[C@H]3C([C@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751360	O[C@@H](COCc1occc1)CO\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(C5CCCCC5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751362	COc1ccc(COC(=O)N\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4C3C(=O)N(C5CCCCC5)C4=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751363	O[C@@H]1C\C(=N\NC(=O)OCc2ccccc2)\[C@@H]3CC[C@H]4C([C@H]3[C@@H]1O)C(=O)N(C5CCCCC5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751366	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCC(C)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751367	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OC\C=C(/C)\CCC=C(C)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751368	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCCCC#C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751369	CCOC(=O)N\N=C/1\C[C@@H](O)[C@@H](O)[C@H]2[C@H]1CC[C@H]3C2C(=O)N(CC)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751370	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccc(OC)cc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751371	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/NC(=O)OCc4ccccc4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751372	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H]4O[C@@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]4OC(=O)C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Training
26751373	O[C@@H]1[C@H]2O[C@@H]2\C(=N\OCc3ccccc3)\[C@@H]4CCN5N([C@@H]14)C(=O)N(C5=O)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751374	CC(C)CO\N=C\1/[C@@H]2CCN3N([C@H]2[C@H](O)[C@H]4O[C@H]14)C(=O)N(C3=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751375	CC(=CCC\C(=C\CO\N=C\1/[C@@H]2CCN3N([C@H]2[C@H](O)[C@H]4O[C@H]14)C(=O)N(C3=O)c5ccccc5)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751376	O[C@@H]1[C@H]2O[C@@H]2\C(=N\OCCCC#C)\[C@@H]3CCN4N([C@@H]13)C(=O)N(C4=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751377	CC[C@H](N1C(=O)N2CC[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@H]4/C/3=N/OCc5ccccc5)N2C1=O)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751378	CC[C@H](N1C(=O)N2CC[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@H]4/C/3=N/OCC(C)C)N2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751379	CC[C@H](N1C(=O)N2CC[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@H]4/C/3=N/OC\C=C(/C)\CCC=C(C)C)N2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751380	CC[C@H](N1C(=O)N2CC[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@H]4/C/3=N/OCCCC#C)N2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751381	CC[C@H](N1C(=O)N2CC[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@H]4/C/3=N/OC[C@@H](O)COCc5occc5)N2C1=O)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751382	CN1C(=O)N2CC[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@H]4/C/3=N/OCc5ccccc5)N2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751383	CC(C)CO\N=C\1/[C@@H]2CCN3N([C@H]2[C@H](O)[C@H]4O[C@H]14)C(=O)N(C)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751384	CN1C(=O)N2CC[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@H]4/C/3=N/OC\C=C(/C)\CCC=C(C)C)N2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751385	CN1C(=O)N2CC[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@H]4/C/3=N/OCCCC#C)N2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751386	CN1C(=O)N2CC[C@@H]3[C@H]([C@H](O)[C@H]4O[C@@H]4/C/3=N/OC[C@@H](O)COCc5occc5)N2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751387	O[C@@H]1[C@H]2O[C@@H]2\C(=N\OCc3ccccc3)\[C@@H]4CCN5N([C@@H]14)C(=O)N(Cc6cc7OCOc7cc6Cl)C5=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751388	CC(C)CO\N=C\1/[C@@H]2CCN3N([C@H]2[C@H](O)[C@H]4O[C@H]14)C(=O)N(Cc5cc6OCOc6cc5Cl)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751389	CC(=CCC\C(=C\CO\N=C\1/[C@@H]2CCN3N([C@H]2[C@H](O)[C@H]4O[C@H]14)C(=O)N(Cc5cc6OCOc6cc5Cl)C3=O)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751390	O[C@@H]1[C@H]2O[C@@H]2\C(=N\OCCCC#C)\[C@@H]3CCN4N([C@@H]13)C(=O)N(Cc5cc6OCOc6cc5Cl)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751391	O[C@@H](COCc1occc1)CO\N=C\2/[C@@H]3CCN4N([C@H]3[C@H](O)[C@H]5O[C@H]25)C(=O)N(Cc6cc7OCOc7cc6Cl)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751392	O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@@H]([C@H]13)C(=O)N(Cc5ccccc5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751393	O[C@@H]1[C@H]2O[C@@H]2C(=O)C3=CC[C@H]4[C@H]([C@@H]13)C(=O)N(C4=O)c5ccc(F)cc5F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751394	O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@@H]([C@H]13)C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751395	O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@@H]([C@H]13)C(=O)N(Cc5ccc6OCOc6c5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751396	O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@@H]([C@H]13)C(=O)N(C[C@@H]5CCCO5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751397	C[C@H](N1C(=O)[C@@H]2CC=C3[C@@H]([C@H](O)[C@@H]4O[C@@H]4C3=O)[C@H]2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751398	CCOC(=O)CCN1C(=O)[C@@H]2CC=C3[C@@H]([C@H](O)[C@@H]4O[C@@H]4C3=O)[C@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751399	CC(C)(C)N1C(=O)[C@@H]2CC=C3[C@@H]([C@H](O)[C@@H]4O[C@@H]4C3=O)[C@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751400	O[C@@H]1[C@@H]2O[C@@H]2C(=O)C3=CC[C@@H]4[C@@H]([C@H]13)C(=O)N(C5CCCCC5)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751401	CCN1C(=O)[C@@H]2CC=C3[C@@H]([C@H](O)[C@@H]4O[C@@H]4C3=O)[C@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751402	O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@@H]2[C@@H]1O)C(=O)N(Cc4ccccc4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751403	O[C@@H]1CC(=O)C2CC[C@@H]3[C@@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751405	O[C@@H]1CC(=O)[C@@H]2CC[C@@H]3[C@@H]([C@H]2[C@@H]1O)C(=O)N(C3=O)c4ccc(F)cc4F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751406	O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@@H]2[C@@H]1O)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751409	O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@@H]2[C@@H]1O)C(=O)N(Cc4ccc5OCOc5c4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751411	C[C@H](N1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@H](O)[C@H](O)CC3=O)[C@@H]2C1=O)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751412	O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@@H]2[C@@H]1O)C(=O)N(C[C@@H]4CCCO4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751416	CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@H](O)[C@H](O)CC3=O)[C@@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751417	CC(C)(C)N1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@H](O)[C@H](O)CC3=O)[C@@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751418	O[C@@H]1CC(=O)[C@H]2CC[C@@H]3[C@H]([C@@H]2[C@@H]1O)C(=O)N(C4CCCCC4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751419	CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@H](O)[C@H](O)CC3=O)[C@@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751423	O[C@@H]1[C@H]2O[C@H]2C(=O)[C@H]3CCN4N([C@@H]13)C(=O)N(C4=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751424	CC[C@H](N1C(=O)N2CC[C@H]3[C@H]([C@H](O)[C@H]4O[C@H]4C3=O)N2C1=O)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751425	CN1C(=O)N2CC[C@H]3[C@H]([C@H](O)[C@H]4O[C@H]4C3=O)N2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751426	O[C@@H]1[C@H]2O[C@@H]2C(=O)[C@@H]3CCN4N([C@@H]13)C(=O)N(Cc5cc6OCOc6cc5Cl)C4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751427	O[C@@H]1C=CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]12)C(=O)N(Cc4ccccc4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751430	O[C@@H]1C=CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]12)C(=O)N(Cc4ccc5OCOc5c4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Training
26751431	O[C@@H]1C=CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]12)C(=O)N(C[C@@H]4CCCO4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751432	C[C@H](N1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@H](O)C=CC3=O)[C@@H]2C1=O)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751433	CCOC(=O)CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@H](O)C=CC3=O)[C@@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751434	CC(C)(C)N1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@H](O)C=CC3=O)[C@@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751435	O[C@@H]1C=CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]12)C(=O)N(C4CCCCC4)C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751436	CCN1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@H](O)C=CC3=O)[C@@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751437	O[C@@H]1C=C(C=C)C2(OCCCO2)[C@H]3O[C@@H]13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751438	O[C@@H]1[C@H]2O[C@@H]2C3(OCCCO3)C4=CC[C@H]5[C@@H]([C@H]14)C(=O)N(Cc6ccccc6)C5=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751439	CCN1C(=O)[C@H]2CC=C3[C@@H]([C@H](O)[C@H]4O[C@@H]4C35OCCCO5)[C@H]2C1=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Training
26751440	C[C@@H](N1C(=O)[C@@H]2CC[C@H]3[C@@H]([C@H](O)[C@H](O)CC3=O)[C@@H]2C1=O)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
26751441	COC(=O)NC\C=C/c1occ(CCCO)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Training
199	NCCCCN=C(N)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
249	C[N+](C)(C)CC=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
650	CC(=O)C(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1045	NCCCCN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1046	NC(=O)c1cnccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1318	c1cnc2c(c1)ccc3cccnc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1340	Oc1cccc2C(=O)NC=Cc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1355	Clc1cccc(c1)N2CCNCC2	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
1433	CC(=NCc1cccc(CN)c1)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1474	c1ccc(nc1)c2ccccn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1598	NCCOB(c1ccccc1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
1645	NC(=O)c1cccc(N)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1647	NCCC#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1725	NC(=N)c1ccc(N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1745	OCc1cnc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1793	CN(C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2039	NCCSC(=N)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2094	O=C1N=CN=C2NNC=C12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2146	NN=C(N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2179	COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2236	COc1cccc2c1cc(c3c(cc4OCOc4c23)C(=O)O)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2277	CCN1CCc2oc(N)nc2CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2332	NC(=N)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2333	CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
2435	Brc1c(NC2=NCCN2)ccc3nccnc13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
2571	CC1(C)N(O)C(=[N+]([O-])C1(C)C)c2ccc(cc2)C(=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2720	NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2753	CN(C1CCCCC1)C(=O)CCCOc2ccc3NC(=O)C=Cc3c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2754	O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
2756	CN=C(NCCSCc1nc[nH]c1C)NC#N	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
2765	C(Oc1ccccc1C2CC2)C3=NCCN3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
2780	COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
2944	NC1=CC(=O)N=C(N)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3331	NC(=O)OCC(COC(=O)N)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
3335	OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3366	NC1=C(F)C=NC(=O)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3385	FC1=CNC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3448	O=C1NOC2=C1CCNC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3463	Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3518	NC(=NCCN1CCCCCCC1)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3519	NC(=NC(=O)Cc1c(Cl)cccc1Cl)N	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
3544	NCCNS(=O)(=O)c1cccc2cnccc12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
3759	Cc1onc(c1)C(=O)NNCc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3883	Cc1c(OCC(F)(F)F)ccnc1CS(=O)c2nc3ccccc3[nH]2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4022	C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4091	CN(C)C(=N)N=C(N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4174	CC(C)(C(=O)c1cccnc1)c2cccnc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4201	NC1=CC(=NC(=N)N1O)N2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4212	OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4266	NCC1=CC(=O)NO1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4472	O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4549	OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-]	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4615	O=C1Nc2ccccc2N1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4650	O=C1C=CC(=O)C=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4670	CCCCCCCCCCCCCCCC(=O)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4780	NC(=NC(=Nc1ccccc1)N)N	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4817	Cc1ccc(cc1)C(=O)CN2C(=N)SC3=C2CCCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4886	CCCCOc1ccc(OCCCN2CCOCC2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4910	CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4991	CN(C)C(=O)Oc1ccc[n+](C)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5086	NCCNC(=O)c1ncsc1c2cccc(F)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5095	CCCN(CCC)CCc1cccc2NC(=O)Cc12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
5142	CSC(=N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5191	CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
5219	N=C1O[N-][N+](=C1)N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5278	OC(=O)CC1=NN(Cc2ccc(Br)cc2F)C(=O)c3ccccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5314	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5413	CC[N+](CC)(CC)CC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5615	CC(C)Oc1cccnc1N(C)C2CCN(Cc3ccccc3)CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
5626	CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
5722	CCCOc1ccccc1C2=NC(=O)C3=NNNC3=N2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6843	CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
7333	Cc1ccccc1NC(=Nc2ccccc2C)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
8646	NC1=NC(=O)C2=NNNC2=N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
8739	NS(=O)(=O)c1ccc(cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
9308	C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
9363	CCN(CC)C(=O)c1ccc(O)c(OC)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
10783	Cc1ncsc1CCCl	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11293	Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
13399	Nc1n[nH]c2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
15140	NC(=Nc1ccc(Cl)cc1)NC#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
16231	NC(=NC(=O)c1nc(Cl)c(N)nc1N)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
20189	N[C@H](Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
20544	CC(=O)SCC[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26757	C[C@H](Cc1ccccc1)N(C)CC#C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
31072	CCOC(=O)N1C=CN(C)C1=S	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
32224	CN1CCN(CC1)C2=Cc3ccccc3Oc4ccc(Cl)cc24	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
39562	OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
40632	CC1=CN(C(=O)C=C1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
44093	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
52239	NC(=NC(=Nc1ccc(cc1)C(=O)O)N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
53708	CSc1ccc(cc1)C(=O)C2=C(C)NC(=O)N2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
55197	CN(C(=O)C1=C(O)N(C)c2ccccc2C1=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
60663	COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4[C@@H]1C(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
60840	CCc1cccc(c1)N(C)C(=Nc2cccc3ccccc23)N	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
62824	CCCN1C(=O)C(=Cn2nc(N)nc12)C	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
63306	CC1=NC(=O)c2cccc(O)c2N1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
66977	NC(=NCCCCCCCCCCN=C(N)N)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
67174	CC(CCC(=O)O)(c1ccc(O)cc1)c2ccc(O)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
71398	C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
71655	NC(=NC(=N)N1CCOCC1)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
75106	O=C1NN=C(C=C1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
80257	COC(=O)C1=CC(=O)NC(=O)N1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
80819	NC(=NC(=Nc1ccc(cc1)S(=O)(=O)O)N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
81406	C(CN1CCNCC1)NCc2ccccn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
82320	CCN1C(=O)Nc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
85237	NC1=NCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
87841	NC1=NC(=O)c2[nH]cnc2N1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
91486	CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
94364	CC(=O)N[C@H](CS)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
96215	OC(=O)Cc1cnc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
97098	CN1C(=S)N(C)c2nc(SCc3ccccn3)[nH]c2C1=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
98738	Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)(C(=O)O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
107935	COc1cc2OC[C@H]3Oc4c5C=CC(C)(C)Oc5ccc4C(=O)[C@H]3c2cc1OC	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
119376	Cn1cc(C(=O)OCC2CCN(CCNS(=O)(=O)C)CC2)c3ccccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
121881	CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3OCCOc23)CC1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
122028	Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
126280	CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
127382	CN1Cc2c(ncn2c3ccsc3C1=O)C(=O)OC(C)(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
128795	CCOc1ccc(Cc2nc3cc(ccc3n2CCN(CC)CC)N=C=S)cc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
131906	COc1ccc2cccc(N3CCN(CCNC(=O)c4ccc(F)cc4)CC3)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
132837	CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
133633	OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
135342	N[C@H](CCCP(=O)(O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
135952	CC(=O)Oc1cc(OC(=O)C)c2C(=O)C=C(Oc2c1)c3ccc(OC(=O)C)c(OC(=O)C)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
141316	C(Cc1nn[nH]n1)c2nn[nH]n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
158617	COC(=O)C1=C(C)NC(=C([C@H]1c2cccc3nonc23)C(=O)OC(C)C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
160635	N[C@@H](CN=C(N)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
173685	N[C@H]1CC(=CC=C1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
180081	C[C@]12N[C@H](Cc3ccccc13)c4ccccc24	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
194156	OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
208820	CC[C@@]1(Cc2ccccc2O1)C3=NCCN3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
209395	CC1=Nc2sc3CCCCc3c2C(=O)N1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
223918	OC(=O)C(=Cc1ccc(cc1)c2ccccc2)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
237120	OC(=O)Cc1[nH]cnc1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
237621	COc1ccc(CCCC(=O)O)c(C)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
245251	OC(=O)C(Sc1ccc(Cl)cc1)Sc2ccc(Cl)cc2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
255800	NC(=NNC(=O)C(=O)O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
257352	CC1=NNc2ccccc2C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
258513	NC1=NC(=O)C(=C(N)N1)Cn2ccnc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
260846	NC1=NC(=O)C2=C(NCN(CCCN3CCOCC3)C2)N1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
263529	OC1=C(Cc2ccccc2)C(=O)C(=O)c3ccccc13	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
265529	CC1=NC(=O)C(=C(CN2CCCCC2)N1)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
268982	COc1ccc(Cc2ccc3NC(=O)C=C(C)c3c2)cc1S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
270273	CC1=NC(=O)C(=C(N1)c2ccccc2)Cc3ccccc3O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
272046	NC1=NC(=N)N(O)C(=C1NCO)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
272524	Cc1ncc(CN=Cc2ccc(Cl)cc2)c(N)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
272651	OC1=C(C(CCc2ccccc2)C3=C(O)c4ccccc4C(=O)C3=O)C(=O)C(=O)c5ccccc15	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
276750	CCOC(=O)c1ccc2NC(=CC(=O)c2c1)c3ccc(cc3)S(=O)(=O)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
276767	NC(=NC(=Nc1ccc(cc1)S(=O)(=O)N)N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
276800	COc1cc(N=C(N)N=C(N)N)c2ncccc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
278926	OC(=O)C1=CNc2c(ccc3NC=C(C(=O)O)C(=O)c23)C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
279446	CC(=O)NC1=NC(=O)c2nc(C=O)cnc2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
302481	CCN=C(N)CSS(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
303906	COc1cc2CCN(C)C(=O)c2cc1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
309166	[O-][N+](=O)c1ccccc1CSC2=NC(=O)c3[nH]cnc3N2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
323175	N(Nc1cccc(c1)c2nn[nH]n2)c3cccc(c3)c4nn[nH]n4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
323178	Nc1nnnn1CCO	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
323197	N1NN=C(N1)c2nnc(nn2)c3nn[nH]n3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
338741	OC(=O)C1=NN(C(=O)NC1=O)c2ccccc2C3=NNC(=O)NC3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
339743	C#CCSc1n[nH]c(n1)c2occc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
341306	COC(=O)C1=C(C#N)C(=O)NC(=C1)c2ccc3ccccc3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
341821	Cc1ccc(cc1)C(=Nc2ccccc2)N	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
341872	CC1=CC(=O)Nc2cc3oc4ccccc4c3cc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
349951	CN1C=CC(=O)C(=C1O)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
405252	C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(C1=O)c23)CCCN4C(=O)c5cccc6cccc(C4=O)c56	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
413816	OC(=O)C1=C(CN2CCCCC2)C(=O)NC(=O)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
414066	O=C1ON[N+](=C1)CC[N+]2=CC(=O)ON2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
414067	O=C1ON[N+](=C1)CCCC[N+]2=CC(=O)ON2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
417287	CC1(C)N=C(N)N=C(N)N1CCCCc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
417800	C[N+]1(CCC(=O)c2occc2)CC3CCC(CC3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
419051	CC1(C)N=C(N)N=C(N)N1c2cccc(OCc3cccc(N)c3)c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
419313	CC1(C)N=C(N)N=C(N)N1c2cccc(c2)C(=O)Nc3ccc(cc3)S(=O)(=O)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
419678	O=C1N=C2C=CC=CC2=C1Nc3cccc4ncccc34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
420203	NC(=N)SCCN1CCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
430431	NC(=NC(=Nc1c(F)c(F)c(F)c(F)c1F)N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
430614	NS(=O)(=O)c1cc2c(cc1Cl)N=C(CCC(=O)O)N=S2(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
435373	CC1(C)N=C(N)N=C(N)N1c2cccc(CSc3ccccc3)c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
437214	CN(C)CCN(c1ccccn1)c2ccccn2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
439202	N[C@@H](CCON=C(N)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
439487	CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)NCCCCN=C(N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
439771	N[C@H](CCl)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
442649	C1CN=C(C1)c2cccnc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
443586	N[C@H](C(=O)O)c1cc(O)cc(O)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
445143	CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
609483	COc1ccccc1N2CCN(CCN3C(=O)c4ccccc4C(C)(C)C3=O)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
656767	CCCCCN=C1C=CN(Cc2ccccc2)c3ccccc13	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
667645	COc1cc(C=C(C#N)C#N)cc(O)c1O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
671690	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c3cc(Cl)cc(Cl)c3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
673470	COC1=CC(=O)N(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
676169	COC1=C(Oc2ccccc2C1=O)c3ccccc3OC	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
688071	Cc1c(C)c2O[C@@](C)(CCc2c(C)c1O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
688420	Clc1ccc(cc1)[C@@H](OCCN2CCCCC2)c3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
688598	CC(=O)ON(C(=O)C)S(=O)(=O)c1ccc(Cl)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
716094	Cc1cc2C=CC(=O)Oc2cc1OC[C@@H](O)C(C)(C)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
770820	Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc2ccccc2C(F)(F)F	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
843632	CC(C)(C)NC(=O)CSc1nnc(Cc2ccc3OCOc3c2)n1C4CCCCC4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
844043	CCOC(=O)N1CCN(CC1)S(=O)(=O)Cc2ccccc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
845093	CC(C)n1c2C(=O)NC(=O)N(C)c2nc1n3nc(C)cc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
845384	O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCC2)c3ccc(CN4CCOCC4)cc3	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
845581	CC(=O)NC1(CCN(CC(=O)NC2CCCCC2)CC1)c3cccc(F)c3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
846035	CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc4ccccc4)s1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
846155	CCc1cc2c(NCCO)ncnc2s1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
846555	COc1ccc(OC)c(NC(=O)C(CC(=O)O)NCc2occc2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
847691	COc1ccccc1OCCn2cc(C(=O)c3occc3)c4ccccc24	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
848623	CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2Cc3ccccc3)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
849118	Cc1onc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
850684	OC(=O)c1cc(ccc1Cl)S(=O)(=O)NCC2CCCO2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
851674	CCOc1ccc(cc1)N2CC(CC2=O)C(=O)NC(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
851833	O=C(CSc1oc2ccccc2n1)Nc3nc4ccccc4s3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
853557	Oc1ccccc1C2Nc3cccc4cccc(N2)c34	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
853599	CN1C(=O)NC(=O)c2c1nc3OC(COc4ccccc4C)Cn23	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
857689	COc1ccc(cc1)C2CC(=C(\C=N\CCN3CCOCC3)C(=O)C2)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
859001	O=C(COc1ccccc1)Nc2ccc(cc2)c3oc(nn3)c4occc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
859490	CCCCC1=C(O)N(C(=NC1=O)SCCN(C)C)c2ccccc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
859865	Clc1ccc(CC(=O)Nc2cccc(c2)c3oc(nn3)c4occc4)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
859874	CCCOc1ccc(CSC(CC(=O)O)C(=O)O)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
859900	CC1CCc2cccc3Oc4cc(C#N)c(cc4N1c23)C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
859990	Sc1nc(nn1c2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
860043	CC(=O)c1c(C)n(NC(=O)c2ccncc2)c(C)c1C(=O)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
860091	CSc1nc(O)c(Cc2ccccc2)c(O)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
860146	Oc1ccccc1CNn2cnnc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
860758	COCCCNC(=O)c1c(N)n(\N=C\c2ccccn2)c3nc4ccccc4nc13	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
861598	CCCn1nc(NC(=O)CC(C)C)c2cc3ccccc3nc12	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
862109	CN(C)C(=O)CON1C(=Nc2ccccc2C1=O)SCC(=O)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
862488	CCCN1C(=O)C2(N(CCCOC)C(=O)C(=C2C(=O)c3ccc4OCCOc4c3)O)c5ccccc15	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
862611	CN(C)CCN1C(C(=C(O)C1=O)C(=O)c2c(C)nc3c(C)cccn23)c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
863043	CC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N2CCC(CC2)C(=O)NCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
863062	N#Cc1nc(oc1NCCN2CCOCC2)c3ccc(OCc4ccccc4)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
863141	CCO\C(=C(\C(=N)NCCCO)/C(=O)OCC)\O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
863214	Fc1ccc(COc2ccc3OCC(=O)c3c2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
863998	Cn1cc(cc1c2nc3ccccc3n2C)C(=O)c4ccc(Cl)cc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
865913	CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)c3ccc(Cl)s3)c12	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
941650	CN(C)S(=O)(=O)c1ccc2Sc3ccccc3\C(=C/CCN4CCN(C)CC4)\c2c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
941731	CN1CCN(CC1)C(=O)O[C@H]2N(C(=O)c3nccnc23)c4ccc(Cl)cn4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
969502	CSc1ccc2Sc3ccccc3C[C@@H](N4CCN(C)CC4)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
982136	OC1=C(C(=O)c2ccc(Cl)cc2N1)c3ccc(Oc4ccccc4)cc3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1349907	CN1C=CNC1=S	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1549477	CC(C)C[C@@H](NC(=O)OCC1c2ccccc2c3ccccc13)C(=O)O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
1901244	Clc1ccc(CN2C(=O)C(=O)c3ccccc23)cc1Cl	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
2724199	OC(=O)C1=CC(=O)NC(=S)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2733506	CC(=NCCCC[C@H](N)C(=O)O)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
2761171	CCc1cc(ccn1)C(=S)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3003818	O=C1NC(=S)NC2=C1CN(CCCN3CCOCC3)CN2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3003821	CC1=C(CCC(=O)O)C(=S)N=C(N)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3013166	CC(=CCc1cccc2c(c[nH]c12)C3=C(O)C(=O)C(=C(O)C3=O)c4c([nH]c5ccccc45)C(C)(C)C=C)C	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
3035523	Oc1ccc(CN2C=CNC2=S)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3035672	C(CCc1ccccc1)CN2CCC(CC2)c3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
3232741	Cc1cnc(CNc2ccnc(n2)c3cocc3)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3232890	COc1cccc(c1)c2cncnc2NCCN3CCOCC3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
3233145	C1CC(CCN1)Nc2ncncc2c3cccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3233506	CN1CCN(CC1)c2cc(ncn2)c3cocc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3233765	Cc1cnc(CNc2ccnc(n2)c3c(C)onc3C)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
3233854	Cc1onc(C)c1c2cncnc2n3ccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
3234219	CN(C)Cc1ccccc1c2cncnc2Nc3ccncc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
3234223	CC(C)NC(=O)N1CCC2(CCNCC2)CC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3234448	CN1CCN(CC1)c2ncncc2c3cccnc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
3234965	CC(C)NC(=O)N1CC[C@@]2(CCCNC2)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3235003	COc1ccccc1c2cc(Nc3ccn[nH]3)ncn2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
3246030	CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC=C3[C@]4(C)CC[C@@H](O)C[C@]45C=C[C@]23[C@H]([C@H]5C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246078	O=C(C1=C(C(=O)c2csc3ccccc23)[N+](=O)ON1)c4csc5ccccc45	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
3246111	O=C1NC2=C(N1)C(=S)NC(=S)N2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
3246120	FCC1=CC(=O)NC(=S)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246125	O=C1NC(=S)C2=C(N1)N(C(=O)N2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246138	CNc1ncnc(Sc2nc(N)nc3nc[nH]c23)c1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246153	CC1CCC(O)(CC1)[C@](C)(C(=O)O)c2ccccc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246165	OC[C@@H]1CCC[C@@H](O1)n2cnc3C(=S)N=CNc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246174	N[C@H](Cc1ccccc1)c2nn[nH]n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246190	NC(=N[C@H](CC(=O)O)c1ccccc1)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246193	S=C1N(CCSc2ncnc3nc[nH]c23)C=Nc4nc[nH]c14	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246269	OC[C@@H]1O[C@@H](O)[C@H](N=Cc2ccc3OCOc3c2)[C@@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246290	S=C1N=CNc2c1ncn2Cc3occc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246301	CC(C)CC(=O)C[C@H](O)C(Cl)(Cl)Cl	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
3246333	C[N+]1(CCC[N+]2(C)C[C@@H]3[C@@H]4CC[C@@H](C=C4)[C@H]3C2)CCOCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246378	NC1=NC(=O)C2=C(NC[C@@H](CCNc3ccc(cc3)C(=O)O)N2)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246381	NC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246441	Cc1ccc(cc1)S(=O)(=O)O[C@H]2C[C@H](CC[C@@H]2c3ccccc3)C(C)(C)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
3246448	NC(=Nc1nc2ccc(cc2[nH]1)[N+](=O)[O-])N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
3246453	COC(=O)[C@H]1[C@@H](C)N(C)[C@@H](C)[C@@H](C1O)C(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246462	C(Sc1ncnc2nc[nH]c12)c3cccnc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
3246470	CC1(C)O[C@@H]2CO[C@@H]([C@@H]2O1)c3[nH]nc4C(=O)NC(=O)Nc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246516	N[C@H](CC(=O)N)c1nn[nH]n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246533	N[C@@H](Cc1nn[nH]n1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246547	NC(=N[C@H]1CN2CCC1CC2)CCl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246561	CN1CCN(CC1)c2ccc(c3NO[N+](=O)c23)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3246642	NNC1=C2C=CC=CC2=N[C@H]1OC(=O)Nc3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
3246710	NC1=NC(=O)c2ncn([C@H]3C[C@H](CO)C=C3)c2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3378093	CN1CCC2(CC1)COc3cc4CCN(C(=O)c5ccc(cc5)c6ccc(cc6C)c7noc(C)n7)c4cc23	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
3392731	CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
3397945	C[N+]1=Cc2cc3OCOc3cc2CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
3519541	CC(C)(C)c1cc(CC(C)(C)C=O)cc(c1O)C(C)(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
3645619	Cc1cccc(c1)C(=O)NCN2CCN(CC2)c3ccccc3C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3711413	COC(=O)c1cc2c(N=C(N(C)P2(=O)N3CCOCC3)c4ccccc4)s1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3712241	Cc1onc(NC(=O)COC(=O)c2ccc(cc2)S(=O)(=O)N3CCCc4ccccc34)c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
3712359	c1ccc(cc1)n2ncc3c2ncn4cnnc34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3712980	Cc1cc(C)n(n1)c2ccc(Cl)c(n2)C(=O)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
3713635	CN(c1ccccc1)c2ccc(\C=C\3/S\C(=C(\C#N)/C(=O)C(C)(C)C)\N(Cc4occc4)C3=O)cc2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
3713645	CN(C1CCS(=O)(=O)C1)C(=O)CSc2nnc3nc(C)cc(C)n23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3713783	OC(=O)c1ccccc1SCC(=O)NCc2occc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3715298	COC(=O)c1nnn(Cc2ccccc2)c1N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3715610	Oc1nc(CCC(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccccc3)nc4ccccc14	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
3715858	O=C(Cn1nnc(n1)c2ccccc2)OCc3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
3716063	CCc1ccc2nc(NC(=O)c3cc(C)on3)sc2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
3716435	OC(=O)C1=Cc2cc(Cl)ccc2OC1=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3717182	O=C1N(CCc2ccccc2)C(=Nc3scc(c4cccs4)c13)SCC#N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
3717861	COc1ccc2c(Cl)c(sc2c1)c3ocnn3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
3721046	[O-][N+](=O)c1cc2NC(=O)C(=O)Nc2cc1C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3870203	Oc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3894573	CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc3ccccc3OCC4CC4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
3899541	[O-][N+](=O)c1cc2NC(=O)C(=O)Nc2cc1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3906779	O=S(c1ccccc1)c2ccc3nnnn3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
3938007	CCN(c1ccccc1)c2cc(NC)[n+](C)c(C)n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
3995234	CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccc(Cl)cc12)c3ccc(Cl)cc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4210951	Oc1ccc(NC2=C(C(=O)NC2=O)c3ccccc3[N+](=O)[O-])cc1Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4237309	OC1=C(C(=O)C2CC2)C(=O)c3ccc(Cl)cc3N1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4237882	COCC(=O)N1CCC2(CC1)CCN(CC2)C(=O)NC(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4238047	CNc1ccnc(n1)c2ccccc2OC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4238116	C1Oc2ccc(cc2O1)c3cncnc3Nc4ccccc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4238493	O=C(N1CCC2(CCN(Cc3nccs3)CC2)CC1)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4238509	Fc1ccc(Nc2ncncc2c3cocc3)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4238895	c1cncc(c1)c2cc(ncn2)n3ccnc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4239062	Cc1cnc(CNc2cc(ncn2)c3c(C)onc3C)cn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4239278	CN(C)Cc1ccccc1c2nccc(Nc3ccc(F)cc3)n2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4239380	CN(Cc1occc1)c2ncncc2c3c(C)onc3C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4239450	O=C(Oc1ccccc1)N2CCC3(CC2)CN(C3)c4ccccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4239561	CC(C)CN1CCC2(CC1)CCN(CC2)S(=O)(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4239600	Cc1onc(C)c1c2ccc3ncnc(Nc4ccccc4)c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4239739	CS(=O)(=O)N1CCC2(CC1)CN(C2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4239756	COC(=O)N1CCC[C@@]2(CCN(C2)C(=O)NC(C)C)C1	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4239789	CN(C)c1cc(ncn1)c2cccc(NS(=O)(=O)C)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4239819	CS(=O)(=O)N1CCC[C@@]2(CCN(C2)c3ccccn3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4239954	CS(=O)(=O)N1CCC2(CC1)CN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4239959	CN(C)c1ccnc(n1)c2ccccc2C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4240097	O=C(N1CCC2(CC1)CN(C2)c3ccccn3)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4240176	COc1cccc(c1)c2nccc(NC3CCNCC3)n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4240417	O=C(N1CCC2(CCN(Cc3nccs3)CC2)CC1)c4csnn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4240478	OC(=O)CCCCCN1C(=O)c2sccc2N=C1SCC(=O)N3CCCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4240553	CCCCOC(=O)CCc1c(C)nc(O)c(C#N)c1C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4240609	Cc1sc(NC(=O)c2occc2)c(C(N3CCOCC3)c4ccncc4)c1C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4240734	CCCN(CCC)CCNC(=O)C1CCCN(C1)S(=O)(=O)c2ccc3N(C)C(=O)Oc3c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4240800	O=C(NCc1occc1)c2ccc(cc2)N3CCCC3=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4240843	COc1ccc(NC(=O)Cn2cccc2)c(OC)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4240953	CCCC[N+]1=NO\C(=N/C(=O)OC)\[CH-]1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4240969	NC(=O)C1(CCN(CC1)C(=O)c2ccc(cc2)n3cnnn3)N4CCCCC4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4240980	Oc1cc(Cc2nnc(SCC(=O)N3CCCC3)n2c4ccccc4)nc(O)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4241122	COCCC\N=C\C1=C(O)CC(C)(C)CC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4241286	O=C1NC(=CC(=O)N1C2CCCCC2)N3CCc4ccccc4C3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4241299	CCOC(=O)NC(NC(=O)OCC)C(=O)c1ccc(F)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4241356	COC(=O)c1c(C)nc2ccccc2c1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4241369	Nc1ccc(cc1)c2nc3c(Cl)c(N)ccc3[nH]2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4241498	COc1ccc(NC(=O)C(CCS(=O)(=O)C)NC(=O)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4241678	COc1cccc2C3CC(C)(NC(=O)/C/3=C(/C)\O)Oc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4241718	Cc1ccc(cc1)S(=O)(=O)c2c(C)nn(c2OC(=O)c3cccs3)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4241809	CCC1(C)Nc2ccccc2C(=O)N1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4241857	CCNC(=O)CC1N(CCc2ccc(OC)cc2)C(=O)N(C1=O)c3ccc(F)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4241870	COCCN(C1CCN(CC1)C(=O)C)C(=O)Nc2ccc(OC)cc2OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4241898	C1N2CN3CN1CC(C3)(C2)\N=C\c4cccnc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4241899	CCOCC(=O)Nc1c(oc2ccccc12)C(=O)Nc3ccccc3OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4242011	CC(C)N(Cc1onc(n1)c2ccc(C)cc2)C(=O)C34CC5CC(CC(C5)C3)C4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4242014	CCOC(=O)c1oc2ccccc2c1NC(=O)c3ccc4OCOc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4242281	CC(C)OCCCNC(=O)CCN1C(=O)C(C)Oc2ccc(C)cc12	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4242297	O=C(N1CCN(CC1)C2=CC(=O)N(C3CCCCC3)C(=O)N2)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4242315	CC(=CCc1c(C)nc2ccccc2c1C(=O)O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4242394	COc1ccc2[nH]c(SCC(=O)Nc3ccc4OCCOc4c3)nc2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4242418	CC(C)C(NC(=O)C1CCCCC1)C(=O)NC2CCN(Cc3ccccc3)CC2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4242433	COc1ccc(OCC(O)COc2ccc(cc2)C(=O)O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4242447	CC1CCC2(CC1)OC(=O)C(=C2C(=O)NCCN3CCN(C)CC3)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4242507	OCc1nnn(c1CO)c2cccc(c2)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4242551	O=C1N=C(C=CN1c2nc(oc2c3ccccc3)c4ccccc4)N5CCOCC5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4242601	O=C1CSC(N1c2ccccc2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4242608	CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1C3CCCCC3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4242611	CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCN2CCC(Cc3ccccc3)CC2	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4242640	CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4242675	CC(=O)Oc1c(c(C)nn1C(C)(C)C)S(=O)(=O)c2ccc(C)cc2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4243079	CCOc1ccc(cc1)N2C(=O)c3cccnc3C2=O	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4243097	CCCCN(C)CCCNC(=O)c1ccc(cc1)N2CCCC2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4243422	Clc1ccc(Cn2cc(NC(=O)c3cc(on3)c4cccs4)cn2)c(Cl)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4243438	CCCCCn1c(CN2CCN(CC2)c3cc(Cl)ccc3C)nc4N(C)C(=O)NC(=O)c14	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
4243475	Cc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4243517	COCCCN1C(=S)Nc2ncccc2C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4243590	CCc1ccc(NC(=O)c2cc(on2)C(C)C)cc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4243600	OC(=O)c1ccc(cc1)S(=O)(=O)NC2CCCc3ccccc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4243699	Clc1cccc(c1)N2CCN(CC2)C3=CC(=O)N(C4CCCCC4)C(=O)N3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4243975	NC(=O)NC(=O)Nc1ccccc1Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4244080	O=C(NC1CCCCC1)C2=C3NC(=O)c4ccccc4N3C(=S)S2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4244086	COC(=O)C1=C(CCS1)NC(=O)c2ccc(C)cc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4244335	OC(=O)CCC(=O)N1CCN(CC1)c2ccccn2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4244352	CCN(C(=O)CSC1=Nc2cc(ccc2C(=O)N1Cc3occc3)C(=O)OC)c4cccc(C)c4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4244369	CN(C(=O)CSc1ncccc1C(=O)O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4244502	COc1cccc(c1)C2=NOC(C2)C(=O)NCCN3CCOCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4244738	CC(C)(C)C(=O)NC(=C(Cl)Cl)P(=O)(O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4244870	OC(=O)C(Cc1ccc(O)cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4244976	CN1N(C(=O)C(=C1C)NC(=O)CCS(=O)(=O)c2ccc3N(CCc3c2)C(=O)C)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4245028	CCN1C(=O)C=C(SCC(=O)N2CCN(CC2)C(=O)c3occc3)c4ccccc14	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4245144	CCN1CCCC1CNC(=O)C2C(N(C)C(=O)c3cc(OC)c(OC)cc23)c4cccnc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4245229	COc1ccc(cc1)N(C)S(=O)(=O)c2ccc3NC(=O)CCc3c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4245266	COc1ccc(OC(=O)c2ccncc2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4245662	COc1ccc(cc1)C2C(C(=O)N3CCN(C)CC3)c4ccccc4C(=O)N2C5CCCCC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4245701	CSc1cc(C)nc(NC(=O)C)n1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4245936	CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCCN2CCN(CC2)c3ccc(F)cc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4245972	Cc1ccc(OC(=O)c2cccc(n2)C(=O)Oc3ccc(C)cn3)nc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4246068	CCOc1ccc(CCNC(=O)C2CCN(CC2)S(=O)(=O)CC)cc1OCC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4246222	CCCC\N=C\1/SC(=CC(=O)N1CCCC)C(=O)OC	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4246238	CCC(=O)N1CCc2cc(ccc12)S(=O)(=O)NC(C(C)C)C(=O)NCc3ccc(F)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4246367	COc1ccc(OC)c2nc(O)c(CCNC(=O)c3ccc(cc3)S(=O)(=O)N(C)C)cc12	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4246472	CCOC(=O)C1=CN=C2C=C3CCCCC3=CN2C1=O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4246476	Cc1noc(N)c1C(=O)Nc2ccc(F)cc2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4246477	CON1C(N(CC1=O)C(=O)OC)c2ccc(Cl)cc2Cl	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4246504	COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C3CCCCC3)c4cccnc4	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4247167	Cn1ncc(Cl)c1C(=O)Nc2cccnc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4247246	CCN1CCN(CC1)C(C(C)NC(=O)c2cccnc2)c3cccs3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4247249	O=C(NCC1CCCO1)C2CN(C3CCCCCC3)C(=O)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4247276	COc1ccc(cc1)c2cn3c(C)c(sc3n2)C(=O)NC(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4247422	Cc1nonc1NC(=O)Nc2cccnc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4247458	CCN(CC)S(=O)(=O)CCP(=O)(O)CN1CCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4247459	CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c4ccccc24)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4247469	CCN1CCN(CCCNC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4247474	O=C(NCC1CCCO1)C2CCC(=O)N2CCc3ccccc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4247480	o1nc(nc1c2ccc3ccccc3c2)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4247641	CCOC(=O)C1(Sc2cc(C)ccc2NC1=O)N(CC)CC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4247852	Cc1cc(C)nc(NC(=O)CCCC(=O)O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4247959	Cc1ccc(CNC(=O)CCc2c(C)nc3ncnn3c2C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4248095	Cc1nonc1NC(=O)N2CCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4248185	CCOCCCNC(=O)CCS(=O)(=O)Cc1ccc(C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4248275	CCOc1ccc(OCC)c(NC(=O)C2CCCN(C2)S(=O)(=O)c3cccs3)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4248302	CC(=O)OC1CCC(OC(=O)C)c2c1[n+]([O-])c(C)c(C)[n+]2[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4248487	CCS(=O)(=O)N1CCC(CC1)C(=O)NCc2occc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4248727	Cc1ccc(cc1N2CCCC2=O)C(=O)NCCCN3CCOCC3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4248748	CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)N3CCc4ccccc4C3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4248751	COc1cc(ncn1)N2CCOCC2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4248986	COc1ccc(cc1)S(=O)(=O)N2CCN(CC(=O)Nc3cc(ccc3Cl)C(F)(F)F)CC2	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4249054	Oc1nncc2c3ccccc3n(Cc4ccccc4)c12	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4249081	OC(=O)C1CCN(CC1)S(=O)(=O)c2cccnc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4249173	CCC(Sc1ncccc1C(=O)O)C(=O)N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4249185	O=C(N1CCOCC1)c2ccc3SC(N4CCOCC4)C(=O)Nc3c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4249263	COc1ccccc1N2CCN(CC2)c3nc(cc(n3)C(F)(F)F)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4249371	COCCNC(=O)CCN1C(=O)Oc2ccccc12	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4249477	C\C(=C/1\SC(=NC1=O)N2CCCC2)\c3ccc(Br)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4249519	CCOC(=O)C1CCCN(C1)C(=O)C2CCN(CC2)S(=O)(=O)CC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4249573	COCC(=O)Nc1ccc(cc1)c2cn3cccnc3n2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4249581	CCOc1ccc(cc1)c2onc(CCCC(=O)Nc3cc(OC)ccc3OC)c2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4249657	CCNS(=O)(=O)c1ccc(NC(=O)c2cc(nn2C)C(F)(F)F)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4249666	CC(NC(=O)c1oc2ccccc2c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4249856	Cc1sc(CO)c(Sc2ccccc2)c1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4249942	Cn1c2c3ccccc3OC(=O)c2nc1C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4249983	OC1N(C2CCCCC2)C(=O)c3cccnc13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250008	CCCNC(=O)CN1C=Nc2sc(C(=O)NCCN(CC)CC)c(C)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250102	OC(=O)C1C2CCC(C2)C1C(=O)NCc3occc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4250267	O=C(Nc1c(cnn1c2ccccc2)C(=O)N3CCOCC3)c4occc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250284	OC(=O)CCC(=O)N1CCOc2ccc(Cl)cc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250317	N#CCCn1ncc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250318	COc1ccc(cc1)C(O)c2nccn2Cc3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4250334	COc1ccc2cc3cc(oc3nc2c1)C(=O)Nc4ccc5OCOc5c4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4250432	COc1ccc(cc1)N2C(C(CCC2=O)C(=O)O)c3ccc(F)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250552	Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250553	CCOC(=O)N1CCN(CC1)C(=O)C2=CN=C3SCCN3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250775	Cn1cc(\C=N\N2C=Nc3scc(c4ccccc4)c3C2=O)c5ccccc15	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4250823	Clc1ccccc1C(=O)NCC=C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250868	CC1=CC(=C(C(=O)O)C(=O)N1c2ccc(F)cc2)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4250895	Cc1nc2c(ccc3nc(NC(=O)c4ccc5OCCOc5c4)sc23)s1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4251041	COc1ccc2OC(=O)C(=Cc2c1)NC(=O)C3CCCCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4251046	O=C(NCCCN1CCN(Cc2ccccc2)CC1)C3CCN(CC3)S(=O)(=O)N4CCCC4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4251084	CCN(CC)CCCNC(=O)CC1Sc2ccccc2NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4251136	COc1cc(ccc1OC(C)C)C2N(Cc3occc3)C(=O)CN(C4CCCC4)C2=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4251174	Nc1nc(cc(n1)c2ccccc2O)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4251217	CC(=O)C1C(NC(=O)NC1(O)C(F)(F)F)c2cccc(F)c2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4251431	OC(=O)C1CCN(CC1)c2ncccn2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4251435	O=C(Nc1cccs1)Nc2ccccc2C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4251463	COc1cccc(Nc2ncc(C(=O)O)c3ccccc23)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4251587	OC(=O)c1cc(ccc1F)S(=O)(=O)N2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4251668	CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc3ccc4sc(C)nc4c3s2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4251678	Cc1ccc(CNC(=O)C2CCC(=O)N2C3CCCCC3)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4251688	CC1CCN(CC1)C(=O)C(NS(=O)(=O)c2cccc3nsnc23)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4251714	CCC(Sc1nc2nnc(C)c2c(N)n1c3cccc(Cl)c3)C(=O)NCCOC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4251787	CCN1CCCC1CNC(=O)c2cc(NC(=O)C)c(cc2OC)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4251804	Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3C(F)(F)F)c2n1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4251855	COc1ccc2nc3oc(cc3cc2c1)C(=O)NCc4cccs4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4251856	CC(C)(C)C1CCC2(CC1)NC(CO)(CO)CO2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4251870	COCCCNC(=O)C1C2OC3(CN(Cc4ccc(C)cc4)C(=O)C13)C=C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4251910	CC(=O)NC(NC(=O)C)c1ccc(Br)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4251945	CCOC(=O)\C(=C/1\C=CN(C)C=N1)\C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252075	O=C1C2C3CC(C=C3)C2C(=O)N1c4nc[nH]n4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252083	Cc1onc(c1)N(CN2CCCC2=O)C(=O)c3ccc(F)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252110	CN1C(=Nc2sc(C(=O)O)c(C)c2C1=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252146	CCC(C)(N(C(=O)c1ccccn1)c2ccccc2)C(=O)NC3CCCC3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252181	CCCS(=O)(=O)N1CCCC(C1)C(=O)N2CCN(CC2)C(=O)OCC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252256	CC(=C)C1Cc2nc(N)nc(C)c2C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252387	Cc1cc(OCn2ccc(n2)C(=O)O)ccc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252415	CCCC(=O)Nc1cc(ccc1OC)c2cn3cccnc3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252440	COc1ccccc1N2C=C(C(=O)NCC(=O)N3CCN(CC3)c4ccccc4)c5ccccc5C2=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252447	O=C1NC(=O)[C@](Cc2ccccc2)(N1)c3cccnc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252461	OS(=O)(=O)c1ccc(cc1)N=Nc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252469	O[C@H]1CO[C@H](OCc2ccccc2)[C@@H](O)[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252470	OS(=O)(=O)CCCc1cccc2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252472	Cc1cc(O)c(cc1O)c2cc(O)c(C)cc2O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252474	CC(C)[C@]1(Cl)CC[C@@H]2[C@]3(C)CCC[C@](C)([C@H]3C[C@H](Cl)[C@@]2(Cl)[C@H]1Cl)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252478	C[N@@+]1(Cc2ccc(Cl)c(Cl)c2)CCC[C@@H]1c3ccc[n+](Cc4ccc(Cl)c(Cl)c4)c3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252479	C[N@+]1(CC[N@+]2(C)CCC[C@@H]2c3cccnc3)CCC[C@H]1c4cccnc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252480	CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252485	COc1cc(NC(=N)NC(=N)N)c2ncccc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252487	Cc1ccc(cc1)S(=O)(=O)Nc2cc(O)nc3CCCc23	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252488	Cc1ccc(cc1)S(=O)(=O)Oc2cc(N)c3CCCc3n2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252493	CC(C)(C)COS(=O)OCC(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252495	Oc1ccc(Br)cc1C(=O)c2cc(Br)ccc2O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252502	CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@H](Oc3cccc4c(O)c5C(=O)Oc6ccc(C)c7C(=O)Oc(c5c67)c34)O[C@@H](C)[C@H](O)[C@H]2O)[C@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252503	OC(=O)CSc1ccccc1C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252507	OC(=O)CC1(CC(=O)O)Nc2ccccc2SC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252508	CC[C@@H]1[C@H](Cc2cncn2C)COC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252509	Clc1ccc2c(NCCNc3ccnc4cc(Cl)ccc34)ccnc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252511	Oc1ccc2ccccc2c1Cc3c(O)ccc4ccccc34	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252515	OC(=O)Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252517	Cc1ccc(cc1)N(Cc2ccccc2)Cc3ccccc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252518	OC(=O)c1cncc(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252520	Cc1cc(Cc2cc(C)c(N)cc2N)c(N)cc1N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252522	C\C(=N\O)\CC\C(=N\O)\C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252525	N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252526	CC(C)(C)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252527	C[C@@H]1CN[C@@H]2[C@H](C1)O[C@@]3(CC[C@@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5C(=O)C4=C3C)[C@H]2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252528	COc1ccc(cc1OC)C(=O)O[C@H]2CC[C@@]3(C)[C@H]4CC[C@@H]5[C@@]6(O)C[C@@H](O)[C@]7(O)[C@H](CN8C[C@H](C)CC[C@H]8[C@]7(C)O)[C@@]6(O)C[C@@]35O[C@]24O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252529	OC(=O)C\C(=C/C(=O)O)\C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252533	OC(=O)c1cccc2cccc(c3cccc4cccc(C(=O)O)c34)c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252535	CCC(C)(C)c1ccc(Oc2cccc(c2)C(=O)O)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252536	O=C(Nc1cccc2ccccc12)c3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252541	O[As](=O)(O)Cc1ccc(cc1)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252542	CC(=CCC\C(=C\CO)\C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252543	NN(CC(=O)O)CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252544	Oc1ccc2ccccc2c1N(Nc3ccc(cc3)S(=O)(=O)O)S(=O)(=O)O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252547	NC(=S)SCCC(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252548	NNC(=O)CCSc1ccccc1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252553	C(c1ccccc1)[N+]23CN4CN(CN(C4)C2)C3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252554	CN(Cc1cccc2ccccc12)Cc3cccc4ccccc34	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4252556	Oc1ccc(cc1)C2(OS(=O)(=O)c3ccccc23)c4ccc(O)cc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252560	CC(C)(C)CC(C)(C)c1ccc(O)c(C[N+](C)(C)[O-])c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4252562	CC(C)(C)CC(C)(C)c1cc(O)c(O)c(CN2CCCCC2)c1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252563	CC(C)c1cc(CN2CCCCC2)c(C)cc1O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252571	CCCCN(c1ccccc1)c2ncnc3c2cnn3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252572	Cn1ncc2c(Nc3cccc(Cl)c3)nc(Nc4cccc(Cl)c4)nc12	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252575	Clc1ccc(CSCc2ccc(Cl)cc2Cl)c(Cl)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252576	C[C@@H](CNC(=O)N)NC(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252579	OC(=O)c1c(cc2ccccc2c1c3ccccc3)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252580	c1ccc2c(c1)C(=Nc3ccc(cc3)N=C4c5ccccc5c6ccccc46)c7ccccc27	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252581	[O-][N+](=Nc1ccc2c3ccccc3C(=O)c2c1)c4ccc5c6ccccc6C(=O)c5c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252583	OC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252586	OC(=O)CNC(=O)c1ccc(cc1)[As](=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252587	Oc1ccc(cc1)N=Nc2ccc(cc2)[As](=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252590	OC(=O)C[C@H](Sc1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252592	Clc1ccc2c(NCCNC3CCCCC3)ccnc2c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252593	O=C(NNS(=O)(=O)c1ccccc1)c2cccnc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252595	C[C@H](CC(C#N)(c1ccccc1)c2ccccc2)N3CCCCC3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252597	CCCCNc1c(CN)cnc2cc(Cl)ccc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4252599	Cc1cc(O)nc(NC(=N)Nc2ccc(Cl)cc2)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252600	Cc1cc(Cl)nc(NC(=O)CSc2ccc(Cl)cc2)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252602	Oc1ccc(nn1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252604	C[C@H](N1CCN(CC1)[C@H](C)c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252605	CC(=C)CNCCN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252607	Cc1cnc2cc(Cl)ccc2c1SCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252608	COc1ccc2nccc(SCC(=O)O)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252609	OC(=O)CSc1cc(nc2ccccc12)c3ccccc3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252613	NS(=O)(=O)Cc1ccc(cc1)[As](=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252614	O[C@H](C(=O)O)c1ccc(cc1)[As](=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252617	O[As](=O)(O)c1ccc(cc1)c2ccc(c(c2)[N+](=O)[O-])[As](=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252618	C[N+](C)([O-])Cc1cc(ccc1O)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252621	CCOc1ccccc1Nc2ccc(N)cc2S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252622	Nc1ccc(cc1)N=Nc2c(cc3ccccc3c2S(=O)(=O)O)S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252623	Oc1c(ccc2ccccc12)C(O)(c3ccccc3)c4ccc5ccccc5c4O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4252627	CN1C(=O)N(C)c2nc(Cc3ccccc3)n(CC(=O)O)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252629	N[C@@H](CS(=O)CC(=O)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252630	Cc1ccc(cc1)S(=O)(=O)O[C@@H]2[C@@H](O[C@H]3OC(C)(C)O[C@H]23)[C@@H]4COC(C)(C)O4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252632	OC(=O)CSc1nc2ccccc2[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252633	NCC(=O)Nc1ccccc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252637	CN(C)CSC(=N)N[C@H](O)C(Cl)(Cl)Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252639	COc1cc(CN2CCCCC2)cc3C=C(C(=O)O)C(=O)Oc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252640	OC(=O)CNc1ccc(cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252641	NC(=O)N[C@H](CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252642	OC(=O)CCCN1CCCCC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252643	CN1CCC(CC1)(c2ccc(C)c(O)c2C)c3ccc(C)c(O)c3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252652	Clc1ccccc1\C=C/c2ccnc3ccccc23	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252653	OC(=O)C[C@H](C1c2ccccc2c3ccccc13)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252654	Cc1c(Cl)c(ccc1S(=O)(=O)O)N=Nc2c(O)c(cc3ccccc23)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252656	Nc1c(OCC(=O)O)ccc2cc(ccc12)S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252657	Cc1ccc(cc1)S(=O)(=O)Oc2cc(cc3cc(cc(N)c23)S(=O)(=O)O)S(=O)(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252658	OC(=O)CS(=O)c1ccc2c3ccccc3C(=O)c4cccc1c24	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252662	Cc1ccc(cc1)S(=O)(=O)OCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252663	OC[C@H](S)CS	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252665	COc1ccc(\C=N/c2c(O)ccc3ccccc23)cc1OC	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252666	CCOc1ccc(cc1)N=NS(=O)(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252668	OC(=O)CC[C@@]1(CCC(=O)c2ccccc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252670	CSc1ccc2c(c1)c(CCN)c(C)n2Cc3ccccc3Cl	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252674	NC(=N)NC(=N)Nc1ccc(cc1)S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252675	C1CN=C(N1)c2ccc(cc2)c3oc(cc3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252676	CC(C)(CN)CN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252677	C[N@+]1(CCN[N+]2(C)CCCCC2)CCc3ccccc3C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252679	O[C@H](CNc1ccccn1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252681	CSc1nnnc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252683	C[C@@]12CC[C@H]3[C@H](CCc4cc(OP(=O)(O)O)ccc34)[C@H]1CCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252684	NNC(=O)Cc1cccnc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252685	C\C(=N/NC(=S)N)\c1ccc[nH]1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252686	N(\N=C/c1cccnc1)c2ccccn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252687	Cc1cc(c(OCCCN2CCOCC2)c(c1)C(C)(C)C)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4252688	Brc1ccc(CN(Cc2ccc(Br)cc2)c3ccc4c(c3)C(=O)c5ccccc45)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252691	OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)c1nc2cc(Cl)ccc2[nH]1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252694	OC(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252696	O=C(C1=C(C(=O)c2csc3ccccc23)[N+](=O)O=N1)c4csc5ccccc45	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252700	COc1ccc2ccccc2c1\C=C/C(=O)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252703	Cn1ncc2c(NCCc3ccccc3)nc(Cl)nc12	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252706	OC(=O)c1cccc(CN2CCCCC2)c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252708	CCC(=O)OCN1C(=O)C=CC1=O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252718	NC(=N)SCc1cc(Cl)cc(Cl)c1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252721	Cc1ccc(C)c2c(CC(=O)O)c(C)[nH]c12	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252722	O\N=C(/Cc1ccc(cc1)[N+](=O)[O-])\C(=O)O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252724	CC(CCC(=O)O)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252727	N[C@@H](Cc1cccc(c1)[N+](=O)[O-])C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252728	OC(=O)[C@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(=C(Cl)[C@]1(Cl)C2(Cl)Cl)Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252732	OC(=O)C1(CCCC1)NC(=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252742	S=C(Nc1ccc2c(Cc3ccccc23)c1)Nc4ccc5c(Cc6ccccc56)c4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252745	CCCc1cc(COC)c(C#N)c(O)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252746	Cc1ccc(cc1)S(=O)ON2CCC(CC2)(C(=O)O)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252754	CCN(CC)COC(=S)S	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252757	C[N+](C)(C)c1cc2Sc3ccccc3Nc2nn1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252759	Cc1cc(C)nc(SCCc2cccc[n+]2C)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252760	o1c(cnc1c2ccc(cc2)c3oc(cn3)c4ccccc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252761	NC[C@@H](O)CSCc1ccc(Cl)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4252765	C[C@](O)(c1ccccc1)c2nccc3ccccc23	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252767	NC(=N)SCCSC(=N)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252768	Nc1c(cc(cc1S(=O)(=O)N)S(=O)(=O)N)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252769	Cc1c(Cl)c(cc2c1ncns2(=O)O)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252772	OC(=O)\C(=C/c1ccccc1)\Cc2ccccc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252773	COc1ccc(C(=O)CCN(C)C)c2ccccc12	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252774	CC(C)(C)c1ccc(OCC(=O)O)c(Cl)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252776	Oc1ccccc1CNCc2ccccc2O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252779	CCCCN1C=Nc2c(C1=N)c(CC#N)nn2c3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4252781	COc1ccc(C[C@@H](N)c2ccc(OC)cc2)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4252782	Cc1ccc2nc(sc2c1)c3ccc(NC(=O)c4ccc(N)cc4)c(c3)S(=O)(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252783	CC(C)CN(CC#N)CC(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252784	NNC(=O)c1ccc[n+](CCc2ccccc2)c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252785	CS(=O)(=O)c1ccc(\C=N/NC(=S)N)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252786	C[C@@H](N)[C@@H](C)Cc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252790	OC(=O)CNC(=N)Cc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252791	OC(Cc1ccccc1)(Cc2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252794	BrC(c1cccc2ccccc12)c3cccc4ccccc34	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252795	OC(=O)C(O)(c1ccc(cc1)c2ccccc2)c3ccc(cc3)c4ccccc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252797	OC(=O)c1ccccc1C2c3ccccc3Oc4ccccc24	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252799	NC(=O)[C@H](N=Nc1ccccc1C(=O)O)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252802	OC(=O)CSCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252807	Sc1nc(S)c2NC(=O)Nc2n1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252809	CCCCNc1nc(SC)nc2[nH]cnc12	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252811	Cc1ncc(COP(=O)(O)O)c(C)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252815	CN(C)CCNc1ccccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252821	Cc1cccc2[C@@H](NC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc4Oc12	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252822	CC(=C[C@H]1[C@@H](COC(=O)c2cc3OCOc3cc2Cl)C1(C)C)C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252823	CC(=C[C@H]1[C@@H](COC(=O)c2ccccc2Cl)C1(C)C)C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252825	COc1c(NC(=O)C)c2ccccc2c3ccccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252826	NC(=O)NC(=N)NC(=O)c1ccccc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252827	CC(C)c1cc(NC(=O)Nc2cccc3ccccc23)c(C)cc1O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252829	Oc1cc(CF)nc(S)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252830	C(SCc1cccc2ccccc12)c3cccc4ccccc34	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252832	N[C@@](CCc1ccccc1)(C(=O)O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252835	O=C(CSC1=NCCN1)Nc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4252836	Oc1cccc(\C=N/NC(=O)c2ccncc2)c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252837	CCN(CC(=O)O)C(=O)c1cccnc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252838	CN1CCN(C[C@@H](O)CNc2c(C)cccc2Cl)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252839	Nc1ccc(cc1)S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252841	Cc1cc2ccccc2c[n+]1CC(O)C[n+]3cc4ccccc4cc3C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252842	[O-][N+](=O)c1ccc(Nc2nc3ccccc3s2)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252845	CN[C@H](Cc1ccccc1)c2cccc(OC)c2O	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4252848	O=C([C@H](Nc1ccc2ccccc2c1)c3ccccc3)c4ccccc4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252849	CC(C)c1ccc(\C=C\2/C=C(OC2=O)c3ccc4ccccc4c3)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252850	CC(CCc1nc2ccccc2s1)(c3ccc(O)cc3)c4ccc(O)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252852	O=C(C[N+]1(CCOCC1)c2ccccc2)c3ccccc3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252853	O=C(C[C@H](N1CCCCC1)c2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252854	O=C(C[N+]12CN3CN(CN(C3)C1)C2)c4ccc(cc4)c5ccccc5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252856	C(Sc1nc2ccccc2s1)Sc3nc4ccccc4s3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252857	NC(=N)c1ccc(\C=C/c2ccc(cc2)C(=N)N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252863	O=S1(=O)CCN(CC1)c2ccccc2CC(c3c[nH]c4ccccc34)c5c[nH]c6ccccc56	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252865	CCc1ccc(CCC(=O)O)nc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252871	NC(=O)SCC(=O)Nc1ccc2ncccc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252877	OS(=O)(=O)c1cc(cc2ccccc12)N=[N+]([O-])c3cc(c4ccccc4c3)S(=O)(=O)O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252881	Nc1cccc2cc(ccc12)S(=O)(=O)Nc3ccc(cc3)C(=O)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252883	C(Cn1nnc(n1)c2ccccc2)N3CCCCC3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4252885	C[C@@]1(O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@]4(F)[C@H](O)C[C@]3(C)[C@]2(O1)C(=O)CO)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252886	Cc1cc(CN2CCCCC2)c(O)c(CN3CCCCC3)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252888	Cn1cnc(c1SCC(=O)O)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252890	CN(C)C[C@@H]1CCC[C@H](CN(C)C)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252891	CN(C)Cc1cc(cc(CN(C)C)c1O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252896	Nc1nc(SCc2ccccc2[N+](=O)[O-])c3nc[nH]c3n1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4252898	OC(=O)C[C@@H](C(=O)O)c1ccccc1[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252900	CN(C)CCCn1c(C)nc2cccc(c12)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252901	CN(C)Cc1cc(Cl)c(O)c(CN(C)C)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252904	CNC[C@@H](SC)c1ccc(O)c(O)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252905	CN(C)Cc1cc(O)c(O)c(CN(C)C)c1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252909	OC(=O)\C(=C\C(=O)c1ccc(Br)cc1)\O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252910	NCS(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252911	C[C@@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc(ncc5C[C@@]4(C)[C@H]3CC[C@@]12C)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252915	CCOC(=O)CCCN	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252921	CC1=C[C@@H]([C@@H](O)C(C)(C)C1)[C@H]2\C(=N/O)\C=C(C)CC2(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252927	OC(=O)c1oc(C(=O)O)c(C(=O)O)c1C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252931	O[C@H](CN1CC1)[C@@H](O)CN2CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252932	COc1ccc(C[C@H](O)CN2CCOCC2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252936	Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252938	COC(=O)c1cc(O)nc(O)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252941	NCCNS(=O)(=O)c1ccc(N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252946	SC(=S)NCCN1CCNCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252947	Nc1nc(SCc2ccccc2)c3ncn(Cc4ccccc4)c3n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252949	O[C@@]1(Cc2ccccn2)C(=O)Nc3ccccc13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252950	CN(C)CCCc1cccnc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252951	C(Cc1ccccn1)N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252953	C(Cc1ccccn1)Nc2ccccn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252954	C(Cc1ccccn1)NCc2occc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252955	C[C@H](C(=O)c1ccncc1)c2ccccn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252959	OC(Cc1cccnc1)(c2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4252960	CC(C)C(=O)Cc1ccc2ccccc2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252961	CCC(=O)[C@@H](c1ccccc1)c2ccccn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252962	CN(C)CC[C@@H](C(=O)C(C)(C)C)c1ccccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252965	Cc1nc2ccccc2nc1N3CCCC3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252969	OC(=O)[C@@H]1O[C@@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252970	OC[C@@H]1CCC[C@@H](O1)n2cnc3c(S)ncnc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252973	C(CN1CC[C@H](C1)c2c[nH]c3ccccc23)N4CCOCC4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4252976	OC[C@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252979	C[C@H](Br)C(=O)c1ccc2cc(Br)c3ccccc3c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252980	CC(C)c1ccccc1OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4252983	N=C1NNc2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252984	N[C@H](Cc1ccccc1)c2nnn[nH]2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252985	CN(CC(=O)O)Cc1c(O)c(Cl)cc(Cl)c1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252990	ClC1=C(Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)C(=O)c4ccccc4C1=O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4252991	CSCC[C@H](N(C)C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252992	Cc1ccc(N=Nc2ccc(N)cc2C)c(c1)S(=O)(=O)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4252993	Nc1c(cc(c2ccc(N=Nc3ccccc3)c(O)c12)S(=O)(=O)O)S(=O)(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4252999	CN(C)CCCNc1c2CCCCc2nc3ccc(Cl)cc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253000	O[C@@H]([C@@H](O)[C@@H](O)c1nc2ccccc2s1)[C@H](O)C(=O)O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253001	NC(=N)SCCc1ccccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253004	CN(CCC(=O)O)C1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253005	CN(C)CCN1C(=O)CC[C@@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CC=C12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253006	C[C@H](Br)CN(C[C@H](C)Br)c1ccc2c(Cc3ccccc23)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253007	OC(=O)[C@H]1CCCC[C@@H]1C(=O)Nc2ccc3c(c2)C(=O)c4ccccc34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253008	Cc1cccc(CNc2ncnc3[nH]ncc23)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253009	CCOC(=O)[C@]1(CC(=O)O)CCCC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253010	COc1ccc2cc(ccc2c1)C(=O)CCC(=O)O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253011	OC(=O)[C@H](CCc1ccccc1)N2C(=O)c3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253017	OC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)Nc3cccc4cccnc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253019	CC[C@H](CN(C)C)C(=O)c1occc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253020	CCC(=O)Nc1ncnc2ncn(C(=O)CC)c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253022	COc1ccc(\C=N/NC(=O)O)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253027	COc1ccc(NCc2c(O)ccc3ccccc23)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253030	O=C(Oc1ccc2OCN(Cc3ccccc3)Cc2c1)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253032	CC(=O)OC1=CC2=CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC(=O)[C@]3(S)[C@]2(C)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253035	Oc1ccc2ccccc2c1C\N=C/c3c(O)ccc4ccccc34	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253038	CN1C(=CC(=NC1=N)Nc2ccc3c(c2)c(N)cc(C)[n+]3C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253039	C1OB(O[C@@H]1[C@H]2OB(O[C@H]3COB(O[C@@H]23)c4ccccc4)c5ccccc5)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253042	Clc1ccc(Cl)c(Nc2ccnc(SCc3ccccc3)n2)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253043	Oc1ccnc(SCc2ccc(Cl)cc2)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253048	CN(C)CCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253052	CC(C)(C)c1ccc(O)c(CN(Cc2cc(ccc2O)C(C)(C)C)c3ccccc3)c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253053	OC(=O)c1nnsc1COCc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253059	CC1=C[N+](=O)c2ccccc2[N+]1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253063	C(Cc1ccccc1)N2CCN=C2Cc3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253064	CC1=NCC[N@@+]1(CCc2ccccc2)Cc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253065	S=C1NCN2CCN(CC2)CNC(=S)C(=S)NCN3CCN(CC3)CNC1=S	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253067	OC(=O)\C=C/C(=O)Nc1ccc2Cc3ccccc3c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253069	Nc1cc(nc(O)n1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253070	Oc1ccccc1C(Sc2nc3ccccc3s2)Sc4nc5ccccc5s4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253071	O[C@@H](Cc1ccccn1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253074	COc1ccc(Cc2ccccc2C(=O)O)c3ccccc13	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253077	Cc1cc2c(O)nc(N)nc2nc1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253078	OC(=O)CNCCc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253081	C[C@@](O)(CNS(=O)(=O)c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253083	CC(CC(=O)O)(CC(=O)O)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253087	CCCn1cnc2c(SCC(=O)O)nc(N)nc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253088	[O-][N+](=O)c1ccc2c(c1)C(=O)c3ccc4c5ccc6C(=O)c7cc(ccc7c8ccc(c9ccc2c3c49)c5c68)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253089	CC(C)[C@](N)(C(=O)O)c1ccccc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253093	NCCNc1ncnc2ccc(Cl)cc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253098	NNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253102	COc1cc(CCN)c(OC)c(OC)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253105	CN(CC(=C)Br)CC(=C)Br	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253107	CC1(CCC(=O)OC2CCCCC2)OCCO1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253109	[N-]=[N+]=CC(=O)COC(=O)c1ccccc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253111	OC(=O)CSSCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253112	CN(C)c1ncnc2c1ncn2CCn3cnc4c(ncnc34)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253119	Oc1on[n+](CC[n+]2cc(O)on2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253122	OC(=O)Cc1cc(Cl)ccc1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253123	CN1CCN(CCCBr)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253124	CC(C)(C)CNCCO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253125	OCCn1cnc2c(SCc3ccccc3)ncnc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253127	OC(=O)c1ccccc1c2ccccc2C(=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253135	Fc1cccc(CSc2ncnc3c2ncn3[C@H]4CCCS4)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253138	NS(=O)(=O)c1ccc(NCc2nc3ccccc3[nH]2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253145	NNC(=O)[C@@H](O)[C@H](O)C(=O)NN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253150	C1CN(CCO1)[C@H]2c3ccccc3c4nc5ccccc5cc24	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253154	COc1ccc(CC[N@+]2(C)COc3cc4OC(=O)C=C(C)c4cc3C2)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253155	COc1ccc2OCN(Cc2c1)[C@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@@]6(C)[C@H]5CC[C@@]34C	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
4253156	CC(=C)CN(CC#N)CC(=C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253158	OC(=O)c1ccc(cc1)N2CC3=Nc4ccccc4[N+]3=C2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253160	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4C[C@H]5CC(=CC(=O)[C@H]5[C@@]4(C)C(=O)C[C@@H]23)C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253162	OC(=O)c1ccc(NCc2nc3cc4ccccc4cc3[nH]2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253163	CN1CCN(CCCN)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253174	C[C@@H]1CCCN(C[C@@H](O)CN2CCCc3ccccc23)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253175	O[C@H](CN1CCCCC1)CN2CCN(CC2)C=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253177	CN1C(=O)N(C)c2nc(C(=N)SCC(=O)O)n(C)c2C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253179	CN1C(=O)N(C)c2[nH]c(N=NN3CCN(CCO)CC3)nc2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253184	C[N+](C)(N)CCC[N+](C)(C)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253185	C\C(=N\NC(=O)c1ccncc1)\c2ccccc2Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253187	COC(=O)CCC(C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253188	NC(=S)N\N=C/c1c[nH]c2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253189	Cc1nc2ccccc2nc1c3ccc(cc3)N=[N+]([O-])c4ccc(cc4)c5nc6ccccc6nc5C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253190	C(C[P+](c1ccccc1)(c2ccccc2)c3ccccc3)[P+](c4ccccc4)(c5ccccc5)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253192	C[N+](C)(C)CC(=O)N\N=C/c1c(O)ccc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253193	C[N+](C)(C)CC(=O)N\N=C/c1ccncc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253194	CN1C(=O)N(C)c2nc(N\N=C/c3ccccc3C(=O)O)n(C)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253195	COc1cc2nncc(SCc3ccc(Cl)c(Cl)c3)c2cc1OC	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253205	Nc1ccc(N=Nc2ccc(cc2)c3ccc(O)cc3)c4ccc(cc14)S(=O)(=O)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253212	OC(=O)c1ccc(C(=O)O)c2c(ccc(C(=O)O)c12)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253214	Cc1ccccc1S(=O)(=O)O[C@@H]2NS(=O)(=O)c3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253217	Oc1ccc2ccccc2c1\C=C/c3ccc4c(Br)cc(Br)c(O)c4n3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253219	CCCC(c1cc(c(O)cc1C)C(C)(C)C)c2cc(c(O)cc2C)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253220	NC(=N)N\N=C(\c1ccccc1)/c2ccc(O)cc2O	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253228	O=C1O\C(=N\c2cccc3c(cccc23)\N=C\4/OC(=O)C=C4)\C=C1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253230	O=S(=O)(N1CCN(c2ccccc12)S(=O)(=O)c3ccccc3)c4ccccc4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
4253232	OC(=O)Cc1cccnc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253233	ON(CCc1ccccn1)Cc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253238	O=C(Nc1ccc2ncccc2c1)Nc3ccc4ncccc4c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253239	COc1cc2[C@@H](O)[C@H](CO)[C@@](O)([C@H](c3cc(O)c(O)c(OC)c3)c2cc1O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253240	C[C@@]12CC[C@H]3[C@H](CCC4=CC(=O)CC[C@@H]34)[C@H]1CC[C@H]2OC5(O)C(=O)c6ccccc6C5=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253241	NC(=N)N\N=C/c1ccc(cc1)C2CCNCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253242	NC(=N)N\N=C/c1ccc(O)c(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253250	OC(=O)[C@H]1[C@@H](C(=O)Nc2ccc3c(Cc4ccccc34)c2)[C@@]5(Cl)C(=C(Cl)[C@]1(Cl)C5(Cl)Cl)Cl	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253251	CC(CCC(=O)NN)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253252	CN1CCC(CC1)N2NC(=C(Cc3ccccc3)C2=O)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253254	CC(C)NC1(CCN(Cc2ccccc2)CC1)C(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253257	CN(C)Cc1ccc(O)c(CN(C)C)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253258	OC(=O)C1(CCN(Cc2ccccc2)CC1)Nc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253259	NC(=O)NCCS[C@H]1CCCC[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253262	NC(=N)N\N=C(\C1CC1)/c2ccc(Cl)cc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253266	O=C(Nc1ccc(Nc2ccc3C(=O)c4ccccc4C(=O)c3c2)c5C(=O)c6ccccc6C(=O)c15)c7ccccc7	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253267	OC(=O)C1=Cc2cc(NC(=O)Oc3ccccc3)ccc2OC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253268	NS(=O)(=O)c1ccc(cc1)N=Nc2nc3c(S)ncnc3[nH]2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253270	Cc1ccc(C)c(c1)\C(=N/NC(=N)N)\C2CC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253271	CS[C@]12[C@@H](CCC3=CC(=O)CC[C@@]13C)[C@@H]4CC[C@@](O)(C(=O)CO)[C@]4(C)CC2=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253278	CC1(C)S[C@@H]2[C@@H](N=C(Cc3ccccc3)N2[C@H]1C(=O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253281	NS(=O)(=O)c1ccc(cc1)N=Nc2nc3c(O)nc(O)nc3[nH]2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253285	Oc1ncc(NC(=O)Oc2ccccc2)c(O)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253286	OC[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)N2CCN(CC2)[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253290	CCCCn1cnc2c(SC)ncnc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253291	NC1=C2NC=N[C@@H]2N(C\C=C/c3ccccc3)C=N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253292	C[C@@H](NC(=O)C1(N)CCCC1)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253295	C(N1COc2c(C1)ccc3c4OCN(Cc5ccccc5)Cc4ccc23)c6ccccc6	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253297	CS(=O)(=O)O[C@H]1CN2CCC1CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253299	C[n+]1cccc(\C=C/c2ccc3cccc(O)c3n2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253300	Clc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)C2c4cc5ccccc5c6ccccc46)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253306	Oc1ccccc1[C@@H]2N(CCCN2[C@H](C#N)c3ccccc3)[C@@H](C#N)c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253308	NC(=N)NNC(=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253309	Sc1ccc2ccccc2c1CNCc3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253311	C1CN2CCN(C1)C2c3ccncc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253313	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC[C@@H]4c5cc(n(n5)C(=O)C)C(F)(F)F)[C@H]3CC=C2C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253314	COC(=O)c1c(C)ccc2c(O)c3C(=O)c4c(O)cc5c(O[C@]6(C)O[C@@]5(C)[C@H](O)[C@H]([C@@H]6O)N(C)C)c4C(=O)c3cc12	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253316	Nc1cc(ccc1SSc2ccc(cc2N)S(=O)(=O)N)S(=O)(=O)N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253317	NCCNC(=S)S	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253318	O=C(CC(=O)c1ccccc1)O[C@H]2CN3CCC2CC3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253319	COc1c(CCC(=O)O)c2OC(C)(C)C=Cc2c3OC(C)(C)C=Cc13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253322	OC(=O)CCCCN1C=CC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253326	OC(=O)CC[P+](c1ccccc1)(c2ccccc2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253328	OC(=O)C\C=C/CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253329	C\C(=N\Nc1nc(C)cc(O)n1)\C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253330	O[As](=O)(O)c1ccc(cc1)N=[N+]=[N-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253332	OC(=O)C1(CCN(CC1)S(=O)(=O)c2ccccc2)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253333	Cc1nc(N)nc(S)c1CCCNc2ccccc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253335	CC(C)CCC1(CCN)C(=O)NC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253337	Cc1nnc2ccccc2c1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253338	O\N=C(\Cc1ccnc2ccccc12)/C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253339	OC(=O)\C(=C(\C#N)/c1ccc(cc1)c2cccc3ccccc23)\O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253341	CC(C)NCC[C@@H](O)c1oc2ccccc2c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253343	Oc1c(CN2CCOCC2)ccc(CN3CCOCC3)c1O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253346	OCCNS(=O)(=O)c1cccc(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253347	CCOC(=S)SCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253350	C(NCc1cccnc1)c2cccnc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253351	OC(=O)c1ccccc1NCN2C(=S)Sc3ccccc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253352	CCOc1ccc2c(ccc(\C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253355	C[C@]12CC[C@@H]3[C@H](CCc4cc(OCC(=O)O)ccc34)[C@H]1CCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253357	CC(C)(CO)N1CCN(CC1)C(=S)Nc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253358	C1CN(CCN1)C(N2CCNCC2)c3ccc4OCOc4c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253360	Cc1ccc(cc1)N2CCN(CCC(=O)O)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253361	OC(=O)CCC(=O)c1ccc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253362	Nc1nc(N)c(Cn2ccnc2)c(O)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253363	OC(=O)CNC(=O)c1ccccc1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253368	N[C@@H](Cc1ccnnc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253369	N[C@@H](Cc1cccnn1)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253377	CC1(C)NC(=N)NC(=N)N1CCCCc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253378	C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c5ccc(Br)cc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253379	Oc1ccccc1\C=N/c2cc(cc3cc(cc(O)c23)S(=O)(=O)O)S(=O)(=O)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253381	NCCCc1ccc2oc3ccccc3c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253383	Nc1ccccc1CCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253384	C[C@H](OP(=O)(O)O)[C@H](N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253386	O[C@H](COc1ccccc1)CN2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253388	Nc1nc(N)c(CCCCc2ccccc2)c(N)n1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253389	Clc1ccc(cc1Cl)c2oc(nn2)c3cccc4ccccc34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253390	Brc1ccc2[C@H]([C@@H]3c4ccccc4C(=O)c5cc(Br)ccc35)c6ccccc6C(=O)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253394	C[C@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253395	O[C@H](C[C@@H]1CCCCN1)c2ccc3c(oc4ccccc34)c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253396	O=C1NC(=S)NC(=O)C1=Cc2cccc3cc4ccccc4cc23	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253398	Cc1ccc(cc1)c2oc(nn2)c3ccc4ccccc4c3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253400	CC(C)(C)C1CCC2(CC1)CCN(CCCN3CCOCC3)CC2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253403	CCOC(=O)Nc1nc(c(C)s1)c2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253405	[O-][N+](=O)c1cccc(\C=N/NC2=CS(=O)(=O)C=C2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253406	CC1=NNC(=S)NCCCN2CCN(CCCNC(=S)NN=C(C)C=NNC(=S)NCCCN3CCN(CCCNC(=S)NN=C1)CC3)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253407	NCCOc1ccccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253412	Nc1nc(O)c2CN(CNc2n1)c3ccc(cc3)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253416	O[As](=O)(O)c1ccc(NCc2ccccc2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253421	C[C@H](CO)CCC1=C(C)[C@H]2[C@@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@@]23C)O1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253422	NCCCN1CCN(CC1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253423	ClC(Cl)(Cl)C(N1CCN(CC1)c2ccccc2)N3CCN(CC3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253428	COC(=O)CCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253432	Nc1ccc(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3)c(Cl)c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253434	OC(=O)C(Cc1ccccc1c2ccccc2)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253435	Oc1ncc(CS(=O)(=O)Cc2cnc(O)nc2O)c(O)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253440	C[N@+]1(CCC(=O)c2ccccc2)CC[C@H]3CC[C@H](C3)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253443	OC(=O)[C@H]1CCCC[C@@H]1C(=O)Nc2nc3ccccc3[nH]2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253451	CC[C@@H]1CC(=O)N(SC[C@H](N)C(=O)O)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253452	CCN1CCCC\C(=N\O)\C(=N\O)\CCCC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253455	Nc1nc(O)c(N=Nc2ccccc2)c(n1)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253458	CCN=C=NCCCN(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253460	CC(=C)COc1ccc2[C@@H]3CC[C@@]4(C)[C@H](C\C(=N/O)\C4=O)[C@H]3CCc2c1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253461	COc1ccc(C[N+](C)(C)N)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253463	Cc1nc(N)nc(S)c1CCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253465	CCSCC[C@H](N)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253466	CN1C(=O)N(C)c2[nH]c(SCc3cccnc3)nc2C1=S	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253468	CC(=CCC1=C(OCC(=O)O)C(=O)c2ccccc2C1=O)C	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253469	CC(C)C(O)(C(C)C)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253471	CC(=O)CSCc1ccccn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253475	CC(C)[C@H](\N=C/c1ccccc1O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253484	CN1C(=S)N(C)c2[nH]c(SCCN3CCOCC3)nc2C1=O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253489	C[C@@H]1CC[C@@H]2N(C1)C[C@@H]3[C@@]4(O)C[C@@]56O[C@]7(O)[C@@H](O)CC[C@@]5(C)[C@H]7CC[C@@H]6[C@@]4(O)C[C@@H](O)[C@@]3(O)[C@@]2(C)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253493	C[N+]1(C)CCO[C@@](O)(C1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253496	C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253498	COc1cc(C(=O)O)c(c(OC)c1OC)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253500	C[C@@H](CCO[C@@]1(C)OCC[C@@H]1C)C(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253501	O=C1N(CCCSc2ccccc2)C(=O)c3ccccc13	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253502	OC(=O)[C@@H](Br)Cc1cccc(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253504	Cc1nc(O)c(O)c(CN2CCCCC2)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253505	NC(=N)SCCON1C(=O)c2ccccc2C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253506	Nc1nc(N)nc(CCCc2nc(N)nc(N)n2)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253508	Nc1nc(N)nc(CC(=O)O)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253510	CN(N=O)c1ccc(\C=C/c2ccnc3ccccc23)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253511	OC(=O)[C@@H]1CCCN1Cc2cc3ccccc3c4ccccc24	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253515	CN(C)c1ccc2nc3c(cc(O)c(O)c3[o+]c2c1)C(=O)O	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253518	COc1cc(Cl)c(CC(=O)c2c[nH]c3ccccc23)cc1OC	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253519	NS(=O)(=O)c1ccc(NC2(CCCC2)C(=O)O)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253520	N#CC1(CCCC1)Nc2ccc(cc2)c3ccc(NC4(CCCC4)C#N)cc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253521	OC(=O)CN(CC(=O)O)c1ccccc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253524	Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)c3ccc(C)c(C)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253525	O=CNc1ncn[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253526	OC(=O)CCC(=O)c1ccc2sc3ccccc3c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253529	Nc1nc(O)c2N[C@H](CCNc3ccc(cc3)C(=O)O)CNc2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253532	Oc1nnc(S)c(O)n1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253536	Cc1cc2nc3[nH]c4c(Cl)cc(Cl)cc4c3nc2cc1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253538	CNS(=O)(=O)c1ccccc1C(=N)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253541	NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)[As](=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253542	CN(CCC(=O)O)S(=O)(=O)c1ccccc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253544	O=C(CCN1CCCCC1)c2csc3ccccc23	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253545	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4C[C@H]([C@@H](C(=O)C)[C@]4(C)C(=O)C[C@@H]23)N5CC5)C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253547	Cc1cc2cc3c(O)nc(O)nc3nc2cc1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253549	CC1(C)CCC(C)(C)c2c(Cc3c(O)ccc4c3C(C)(C)CCC4(C)C)c(O)ccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253550	CC(=O)c1ccc(O)c(CN(C2CCCCC2)C3CCCCC3)c1O	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253553	COc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253557	CC(=O)Nc1ccc(Cc2ccc3nc(O)cc(C)c3c2)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253558	CC1(C)NC(=N)NC(=N)N1c2cccc(OCc3cccc(N)c3)c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253561	Cc1nc(N)nc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253563	Cc1ccc(cc1C)[C@@]2(C)CC\C(=N\N=C\3/CC[C@](C)(c4ccc(C)c(C)c4)c5cc(C)c(C)cc35)\c6cc(C)c(C)cc26	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253564	CSc1ncnc2c1ncn2[C@@H]3O[C@@H](CO)[C@H](O)O[C@@H]3O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253566	Cc1cc(cc(C(=O)O)c1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C)c(O)c(c4)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253569	CC(=O)O[C@]12CC[N@+]3(C)CCCC[C@@H]3[C-]1Nc4ccccc24	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253573	Oc1ccc(Cl)cc1\C=N/c2cnc3ccccc3c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253574	OC(=O)\C=C/C(=O)Nc1ccccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253576	Nc1ccc(cc1)S(=O)(=O)NCc2nccs2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253577	C(O[C@H]1NCCN1Cc2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253578	CC(=O)n1c(COS(=O)(=O)C)nc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253580	CN1C(=O)N(C)c2ncn(CN3CCN(Cn4cnc5N(C)C(=O)N(C)C(=O)c45)CC3)c2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253581	CC1(C)NC(=N)NC(=N)N1c2cccc(c2)C(=O)Nc3ccc(cc3)S(=O)(=O)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253583	OC(=O)c1cccc(SSc2cccc(c2)C(=O)O)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253585	OC(=O)CS(=O)(=O)C(c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253586	Cc1nnc(s1)S(=O)(=O)c2ccc(cc2)N=Nc3c(N)nc(N)nc3N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253589	Cc1cc(Nc2ccc(cc2)N=Nc3ccc(O)c4ncccc34)nc(C)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253590	CC1=NN(C(=O)[C@@H]1N=Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253592	CN1C(=C(N=Nc2ccc(cc2)S(=O)(=O)N)C(=O)N(C)C1=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253593	[O-][N+](=O)c1ccc(CSCc2ccc(Cl)cc2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253596	N=C(CC(=O)Nc1ccccn1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253597	OC(=O)COc1c(Cl)cc(Cl)c2cccnc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253598	NC(=O)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253604	OC(=O)CCCSc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253607	N[C-]1N=C(N)C(=C(N)[N+]1=O)NCO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253611	C(N1CCN(Cc2ncc[nH]2)CC1)c3ncc[nH]3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253612	C(N1CCOCC1)c2ncc[nH]2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253613	OC(=O)c1c([nH]c(c2ccccc2)c1S(=O)(=O)O)c3nccc4ccccc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253614	Cc1ccc(cc1)c2nc(oc2c3ccccc3)c4nccc5ccccc45	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253615	O=C(C[C@@H]1C=Cc2ccccc2N1C(=O)c3ccccc3)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253616	CC(CCN)(CCN)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253619	Oc1c(CN2CCN(CC2)c3ccccc3)cc(Br)c4cccnc14	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253621	O=C1Nc2ccccc2/C/1=N\c3cccc4ncccc34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253628	Nc1nc(N)c(N=Nc2ccc(c(O)c2)[As](=O)(O)O)c(N)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253632	OC(=O)C[C@H](Nc1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253638	O=C1CCC(CC1)(c2ccccc2)c3ccccc3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253642	CN(C)S(=O)(=O)c1ccc(Nc2ccc(O)c3C(=O)c4c(O)ccc(c4C(=O)c23)[N+](=O)[O-])cc1	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253644	O[C@@H]1[C@H]2[C@H]3[C@H]4N(C1=N)c5ccccc5[C@@]4(I)[C@H](O)C(=N)N3c6ccccc26	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253645	Oc1nc(SCc2ccccc2[N+](=O)[O-])nc3[nH]cnc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253647	NC[C@@H](O)CSP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253649	NNC1=NC(=O)NC(=O)C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253651	CC(C)Oc1cc(O)c2C(=CCOc2c1)CCC(=O)O	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4253652	C(c1ccccc1)[n+]2cccc(c2)c3cc4ccccc4[nH]3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253653	CN1CC(=C(NC(=O)C)C1=O)OS(=O)(=O)c2ccc(C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253654	CCOC(=O)c1c2C(=O)c3ccccc3C(=O)c2n4ccccc14	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253658	Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5c(c6ccccc6)c(c7ccccc7)c(c8ccccc8)c(c9ccccc9)c45)c1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253664	COc1ccc2c(C)cc(C)nc2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253665	CC(NC(=O)c1ccccc1)(C(=O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253666	Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2C=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253671	NNS(=O)(=O)c1cc(cc(c1)C(=O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253674	Fc1cccc(Cl)c1\C=N/N=C2c3ccccc3c4ccccc24	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253676	OC(=O)[C@@]1(CN2C(=O)c3ccccc3C2=O)NCCS1(=O)=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253677	C\C(=N\C1CCCCC1)\c2ccccc2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253678	CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](CC[C@H]4[C@@H]3CCC2=C[C@H]1C5SCCS5)OC(=O)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253682	COc1ccc(cc1)N(CC(=O)O)N=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253685	CC(C)c1ccc(cc1)C(O)(C(=O)O)c2ccc(cc2)C(C)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253686	Cc1ccc(cc1)C2=C(Cl)C(=O)C(=C(Cl)C2=O)c3ccc(C)cc3	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253693	Cc1ccc(OP(=O)(Oc2ccc(C)cc2)N3C=Cc4ccccc4[C@H]3C#N)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253695	NS(=O)(=O)c1cc(C(=O)O)c(O)c2ccccc12	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253696	OC(=O)c1ccc(Oc2nc3ccccc3s2)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4253698	Cc1cc2sc(C)[n+](CCCOS(=O)(=O)O)c2cc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253701	OC(=O)c1ccc(CNCc2ccccc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253714	Oc1ccc(cc1c2ccccc2)C3(OC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c34)c5ccc(O)c(c5)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253715	OC(=O)c1cc(cc(c1)C(=O)O)\N=C/c2ccccc2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253716	[O-][N+](=O)c1cc(\C=N/N2C(=O)CSC2=S)ccc1Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253717	Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253718	Oc1ccccc1C(=O)N\N=C/c2ccc3CCCc3c2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253719	CCOC(=O)c1ccc2nc(cc(O)c2c1)c3ccc(cc3)S(=O)(=O)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253721	NC(=N)NC(=N)Nc1ccc(cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253723	OC(=O)c1cc(O)nc(NC2=CC(=O)C(=O)c3ccccc23)n1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253725	OC(=O)c1cccc(N=Nc2c3C(=O)c4ccccc4C(=O)c3ccc2S(=O)(=O)O)c1O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253727	CSc1nc2cc(ccc2s1)S(=O)(=O)N3CCCCC3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253731	OC(=O)c1ccccc1c2ccccc2C(=O)Nc3ccc4c(c3)nc(O)c5ccccc45	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253732	Cc1cccc(C(=O)O)c1C[C@H]2NCC[C@@H]3[C@H]2Nc4ccccc34	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253734	C\C(=N\O)\[C@@H]1C[C@H](CC(=O)O)C1(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253735	CN(C)Cc1cc(ccc1c2ccc(cc2CN(C)C)C(C)(C)C)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253736	CN(C)Cc1ccc(cc1c2cc(ccc2CN(C)C)C(C)(C)C)C(C)(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253737	OS(=O)(=O)c1ccc(Nc2ccc(NC3CCCCC3)c4C(=O)c5ccccc5C(=O)c24)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253739	O=C1N(C(=O)c2ccccc2c3ccccc13)c4cc5c6ccccc6ccc5c7ccccc47	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253740	OC[C@@H]1O[C@@H]2[C@@H](OC3=NC(=N)C=CN23)[C@H]1OP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253741	OC(=O)c1cnc2c(ccc3ncc(C(=O)O)c(O)c23)c1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253742	OCCCN=C1CCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253743	OC(=O)c1ccc(c(c1)P(=O)(O)O)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253744	OC(=O)\C=C/C=C\c1ccc2OCOc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253746	Oc1c(Cc2cc(c3cccnc3c2O)[N+](=O)[O-])cc(c4cccnc14)[N+](=O)[O-]	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253747	COc1ccc2nc3cc(Cl)ccc3c(Nc4ccc(O)c(CN5CCN(C)CC5)c4)c2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253750	CC(=O)Nc1cc(CN2CCCCC2)c(O)c3ncccc13	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253762	NS(=O)(=O)c1cc(C(=O)O)c(Cl)c(c1Cl)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253763	COc1ccc2c(Cc3cc(ccc23)N=[N+]([O-])c4ccc5c(Cc6cc(OC)ccc56)c4)c1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253769	OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2nc3N=CNC(=N)c3n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253773	NC[C@@H](Cc1ccccc1)P(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253774	NCCP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253777	CC(=O)[C@]1(CCOC1=O)N=Nc2ccc(cc2)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253780	NS(=O)(=O)c1ccc(cc1)N=Nc2ncccc2O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253781	NS(=O)(=O)c1ccc(cc1)N=Nc2cnc(O)c(O)c2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253782	NS(=O)(=O)c1ccc(cc1)N=Nc2cccnc2O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253784	OC(=O)CCNCC(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253787	COc1ccc(\C=C(/C#N)\C(=O)N)cc1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253791	Cc1cc(cc(c1O)C(C)(C)C)c2cc(C)c(O)c(c2)C(C)(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253794	OC(=O)[C@H]1CCc2ccc3ccccc3c2[C@H]1c4cccc5ccccc45	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253795	NCCOC[C@H](N)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253797	CC(=O)Nc1ccc(cc1)c2cc(C(=O)O)c3cc4ccccc4cc3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253801	CC1(C)O[C@@H]2CO[C@@H]([C@@H]2O1)c3n[nH]c4c(O)nc(O)nc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253802	OCCOc1cccc(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253804	Clc1ccccc1NN(Cc2ccccn2)c3ccccc3Cl	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253805	C(N(Nc1ccccc1)c2ccccc2)c3cnccn3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4253807	CC(C)\C(=N\[N+](C)(C)C)\c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253808	OC(=O)CP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253809	OCCN[C@@H]1c2cc(Cl)ccc2c3c(Cl)cc(Cl)cc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253811	Cn1cnc(c1[Se]c2nc(N)nc3c2ncn3[C@@H]4O[C@@H](CO)[C@H](O)[C@@H]4O)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253812	NCC(=O)Nc1ccc(Cl)cc1C(=O)c2ccc[nH]2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253813	CC(C)CNC(=N)NC(=N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253814	OC(=O)\C=C/C(=O)N1Cc2cc3ccccc3nc2C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253815	OC(=O)C[C@H](Cc1ccc2OCOc2c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253817	Cc1nc2ccccc2cc1C[N+]34CN5CN(CN(C5)C3)C4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253818	OC(=O)C[C@H]1NCc2cc3ccccc3nc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253819	CSc1ccc(NC(=O)Nc2cc(C)ccn2)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253820	C(Nc1nncs1)Nc2nncs2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253822	O[C@@H]1[C@H](O)[C@@](O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c4ccc(O)c(O)c4)(Oc5cc(O)cc(O)c15)c6cc(O)c(O)c(O)c6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253826	COc1ccc2nc(NCN3C(=O)c4ccccc4C3=O)sc2c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253834	Cc1c2ccccc2c(CSC(=N)N)c3ccccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253840	OC(=O)c1ccc(SSc2ccc(cn2)C(=O)O)nc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253844	OC(=O)c1cscc1Cc2cccs2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253845	CN1CCCN(C)C1c2cc(ccc2O)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253847	OC(=O)[C@H](CC(=O)c1ccccc1)N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253848	OC(=O)C(=Cc1ccnc2ccccc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253855	[O-][N+](=O)\C=C/c1cc2ccccc2[nH]1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253856	OC(=O)CNCP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253858	Nc1nc(O)c2nc3CN(C(=O)c3nc2n1)c4ccc(cc4)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253859	COc1cc2ccc(cc2cc1OC)[C@H](C)NCC#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253862	COc1cc2CCN=C(CCN)c2cc1OC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253863	C1N2[C@H](NN=C1c3ccccc3)c4ccccc4c5ccccc25	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253865	Clc1ccc(\C=C/c2nc(Cl)c(c(Cl)n2)c3ccc(Cl)cc3)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253866	Oc1ccc(CCNCc2cc3OCOc3cc2Br)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4253867	OC(=O)[C@H](\C=C/c1ccccc1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253870	CC(C)(CN)SCc1ccccc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253871	O[C@@H]([C@H](O)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253872	CN(C)CCCN1c2ccccc2Sc3cnccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253874	Cc1c2cccc(Sc3ccccc3)c2c4C[S+](c5ccccc5)c6cccc1c46	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
4253876	OC(=O)CC1=C(NC(=N)S1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253879	OC(=O)CN1C(=O)CN=C(c2ccccn2)c3cc(Cl)ccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253881	OC(=O)CSCCc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253882	Cc1ccc(C)c(c1)[C@@H]2NC(=O)c3ccccc3N2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253885	COc1cc(O)c2c(O)c3C(=O)[C@@]4(O)C(=O)C(=C(O)C[C@]4(O)[C@@H](O)c3c5C[C@@]6(C(=CCCC6(C)C)C)c1c25)C(=O)N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253889	CC[C@H](C(=O)c1cccs1)C(O)(C(F)(F)F)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253891	CN(C)CCCn1c2ccccc2c3cnccc13	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253894	CC(C)[C@@H](Br)C(=O)NCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253896	OC(=O)CCCSc1nc2ccccc2s1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253897	NCC(=O)N[C@H](CO)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253899	COc1ccc(cc1)[C@H](O)c2ccccn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253900	O=C(N1CCOCC1)C2(CCNCC2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253901	C(Cc1ccncc1)N2CCCCC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253903	CCOC(=O)c1cnc(nc1SC(=N)N)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253904	OC(=O)[C@@H]1CCCN(Cc2ccccc2C(=O)O)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253907	C(CN1CCOCC1)N=C=NC2CCCCC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253908	Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253909	Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253910	Cc1cc(Cl)ccc1OCC(=O)Nc2nc(N)nc(N)n2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253913	NNc1nncn1N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253917	NCCc1ccc(cc1[N+](=O)[O-])S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253919	FC(F)(F)c1nc2nc(Cl)c(Cl)nc2n1CCCN3CCOCC3	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253926	CN(\N=C/c1ccccc1O)c2ccc3ccccc3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253928	COc1ccc(cc1)C(=O)[C@H](Br)[C@H](Br)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253934	CCCCSCc1nc2nc(Cl)c(Cl)nc2[nH]1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253941	CCc1c(O)c2C(=O)c3cc(O)c(C(=O)O)c(C(=O)O)c3C(=O)c2c(O)c1C(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253945	[O-][N+](=O)c1ccc2c3ccccc3S(=O)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253947	Oc1c(Cl)cc(cc1Cl)C(C(c2cc(Cl)c(O)c(Cl)c2)c3cc(Cl)c(O)c(Cl)c3)c4cc(Cl)c(O)c(Cl)c4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4253951	CN(C)CCNS(=O)(=O)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253952	N[C@@H](Cc1nnn[nH]1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253953	C(CNc1nnnc2ccccc12)Cc3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4253954	CS(=O)(=O)N(CC(=O)O)Cc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253956	NC(=N)S[C@H]1c2ccccc2c3cc(ccc13)[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4253957	CC(=O)[C@@H](C(=O)Nc1ccccc1)C(=N)C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253958	COc1ccc2c(c1)c3c(C)c4cnccc4c(C)c3n2CCCN	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4253960	Cc1ccc(CSC(=N)Nc2ccccc2)cc1C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4253964	FC(F)(F)c1cccc(c1)c2nc3nc(Cl)c(Cl)nc3[nH]2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253967	C[Si](C)(c1ccc(cc1)C(=O)O)c2ccc(cc2)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253968	C[C@](O)(CO)[C@@H](O)[C@]12NC(=O)[C@](O)(NC1=O)C(=C)CCO2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253972	OC(=O)c1nc2nc(Cl)c(Cl)nc2[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253973	CCn1c2ccccc2c3nnc(NCCCO)nc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253974	COc1ccc2Sc3ccccc3N(CC[C@H]4CCCCN4C)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4253980	ClCC(=N)N[C@H]1CN2CCC1CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253981	CCNC(=N)CSS(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253984	NNC(=O)CNc1cccc(Br)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4253986	OC(=O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253987	Cc1cc(Cl)ccc1OCC(=O)Oc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253988	Cc1ccc(cc1)[C@@H](O)c2cnc(C)n2Cc3ccccc3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4253990	CNC\C(=N\S(=O)(=O)c1ccc(C)cc1)\Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253994	Cn1ccnc1C[C@@](C)(O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253995	OC(=O)CC(=C(c1ccccc1)c2ccccc2)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253998	O=S(=O)(N1CN2CN(CN(C2)S(=O)(=O)c3ccccc3)C1)c4ccccc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4253999	C[C@@H]1CCCN(CP(=O)(c2ccccc2)c3ccccc3)C1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254000	C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c2ccc(cc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254002	[O-][N+](=O)c1ccc(NN=C2c3ccccc3Cc4ccccc24)c(c1)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254004	NCCSCCc1ccccc1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4254005	CN(C)CCSCCO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254006	Fc1cc(ccc1OC(=O)c2ccccc2Cl)S(=O)(=O)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254007	CC1=C(\C=C/C(=O)O)C(C)(C)CCC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254008	CC(C)(C)c1cc(cc(Br)c1OP(=O)(Oc2c(Br)cc(cc2C(C)(C)C)C#N)c3ccccc3)C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254011	CSc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254014	COc1ccc2c3CC[C@H](Nc3ccc2c1)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254018	Cc1cccc(C)c1NC(=O)Nc2ccc(cc2)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254019	Cc1ccc(C)c(NC(=O)NCc2ccc(Cl)cc2)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254020	N[C@@H](CC1=CS(=O)(=O)c2ccc(Cl)cc12)C(=O)O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254021	CN1CCN(CC1)c2ccc(c3N=O[N+](=O)c23)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254024	S=C1SCN(CN1C2CCCCCCCCCCC2)C3CCCCCCCCCCC3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254025	Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254026	OC(=O)c1ccc(OCc2ccccc2)c(Cl)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254030	NC(=O)NOC[C@@H]1NC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254031	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254032	CC(C)(C)c1ccc(OC(=O)Nc2ccc(O)c(c2)C(=O)O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254033	Cc1ccc(cc1)S(=O)(=O)NCc2cccc(c2)[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254034	N[C@H]1NC[C@H](C#N)[C@@H](N)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254035	C[C@H](Br)C(=O)Nc1ccc(C(=O)O)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254036	Nc1ncnc2nc([nH]c12)c3ccc(C[P+](c4ccccc4)(c5ccccc5)c6ccccc6)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254038	CN1N(C(=O)C(=C1C)NC(=O)Nc2c(Cl)cccc2Cl)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254042	CCNC(C)(C)[C@@H](SS)c1ccc(Br)cc1	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254043	[O-][N+](=O)c1ccc(c2nonc12)S(=O)(=O)Cc3ccccc3	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4254045	Cn1c(C[C@@H](O)c2nc3ccccc3n2C)nc4ccccc14	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254048	Cc1c(O)nc(\C=C/C(=O)O)nc1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254049	CC(C)(S)[C@H](N)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254051	CC(C)(CCC(C)(C)c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254054	CC1=CC(=O)Oc2c(OS(=O)(=O)C)c(OS(=O)(=O)C)ccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254055	CN1CCN(CC1)c2cc(C)nc3nc(nn23)c4ccc(Cl)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254059	O=S1(=O)CCN(Cc2ccccn2)CC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254060	OC(=O)[C@@H](Br)[C@@H](Br)c1ccccc1[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254061	OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4cccc(O)c4C(=O)c23)[C@@H](O)[C@@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254065	CN1CCC(CC1)OC(=O)[C@](O)(C#CC(=C)C)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254066	OC(=O)CCC(=O)Nc1ccc2ccccc2c1C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254071	CCc1ncc(CO)n1Cc2cccc3ccccc23	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254072	Cc1ncc(CSC(=N)N)n1Cc2ccccc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254073	OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc2ccc3cn[nH]c3c2	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254076	Cc1cc(c(C)c(Br)c1C)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254079	NC(=N)NC(=N)Nc1c(F)c(F)c(F)c(F)c1F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254080	Cc1onc(c1C(=O)N[C@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)c4c(F)cccc4Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254083	O=C(CON1C(=O)c2ccccc2C1=O)c3ccccc3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254084	OCC1(CO)N2CCC(CC2)C1=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254085	COc1cccc(CSCC(=O)O)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254088	OCCN1N=NNC1=N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254093	NCCSc1oc(c2ccccc2)c(n1)c3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254096	OC(=O)c1cc(C(=O)C(=O)c2cc(C(=O)O)c(O)c3ccccc23)c4ccccc4c1O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254103	N[C@@H](CSc1nc2ccccn2c1[N+](=O)[O-])C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254104	Cc1nc(cn1c2nc3ccccn3c2[N+](=O)[O-])[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254106	OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(\C=C(/O)\c4ccccc4)ncnc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254107	CC(C)c1cc(nc(NNc2nc(cc(n2)C(F)(F)F)C(C)C)n1)C(F)(F)F	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254108	CO[C@@H](NC(=O)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254111	Oc1ccccc1C2=NN(CCCN3CCCC3)C(=O)CO2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254112	COc1ccc2Nc3cc4C(=O)c5cc(OC)ccc5Nc4cc3C(=O)c2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254115	NS(=O)(=O)c1ccc(NCc2cnc3ccccc3c2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254116	NS(=O)(=O)c1ccc(NCc2cnc3ccccc3n2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254118	Clc1ccc(cc1)c2noc(CN3CCCCC3)n2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4254119	CC(C)(Oc1ccc(cc1)c2cccc3ccccc23)C(=O)O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254121	NC(=O)CCSC(=S)[C@H]1CCCC1=N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254122	N=C1CCC[C@@H]1C(=S)SCCC#N	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254123	Cc1ccn2c(CCc3nnc4cc(C)ccn34)nnc2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254125	C\C(=C/c1ccc(Cl)cc1)\C(C)(C)C(=O)O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254127	CC1=NN(C(=O)c2ccncc2)C(=O)[C@@H]1N=Nc3ccc4ccccc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254128	C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@H]3C[C@H]4C[C@@]23CC[C@]4(O)COC(=O)CN	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254130	CN(C)C\C=C(/c1ccc(Br)cc1)\c2cccnc2	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254131	Clc1ccccc1c2onc(n2)c3ccncc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254134	Cc1cc(C)c2nc3\C(=C/c4ccc(Cl)cc4)\CCc3c([C@H](O)C5CCCCN5)c2c1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254135	NC(=N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)C(=N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254143	CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(C1=O)c23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254145	FC(F)(F)c1cc(NC(=S)N2[C@H](c3cccnc3)c4cccn4c5ccccc25)cc(c1)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254146	FC(F)(F)c1cccc(c1)S(=O)(=O)N2[C@H](c3cccnc3)c4cccn4c5ccccc25	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254148	OC(=O)CCN1C(=S)CSC1=S	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254153	C[N+](C)(N)Cc1onc(n1)c2ccc(Cl)cc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254161	CC(=O)O[C@@]1(C)OC2(CCCCC2)N=N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254163	CC(C)CSC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254166	O[C@@H](CS(=O)(=O)NNc1ccccc1)C(Cl)(Cl)Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254167	OC(=O)[C@@H]1CS[C@@]2(CCCN(Cc3ccccc3)C2)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254168	CC1(C)OC[C@H](O1)[C@H]2O[C@H](On3nnc4ccc(Cl)cc34)[C@@H]5OC(C)(C)O[C@H]25	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254169	COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254171	Cc1ncc(CSc2ccccc2N)c(CO)c1O	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4254175	COc1ccc2c(Cl)cc(NC(=S)Nc3ccccc3)nc2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254176	NCCN1C(=O)c2ccccc2[C@@]1(O)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254177	CC1(C)CC(=O)C(C(C2C(=O)CC(C)(C)CC2=O)c3cccc(O)c3O)C(=O)C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254178	C(C1NCCN1)c2cccc3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254179	NC1(CCCCC1)P(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254183	N\N=C\1/[C@@H](Nc2ccccc12)OC(=O)Nc3cccc(Cl)c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254184	Cc1ccc(cc1)S(=O)(=O)NC(=O)OC23COCN2COC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254188	C[N+](C)(N)Cc1csc(n1)c2ccc(Cl)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254189	Cc1c(NC(=O)c2ccccc2Cl)c3c(cc1N4CCCC4)C(C)(C)CC3(C)C	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254190	C=CCSC1=Nc2ccccc2C(=O)N1Cc3occc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254192	COc1ccc(cc1)[C@@H](Nc2ccccn2)c3cc(cc(c3O)C(C)(C)C)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254193	O=S1(=O)N[C@H]2CC[C@@H]3NS(=O)(=O)N[C@H]4CC[C@H](N1)N4S(=O)(=O)N23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254195	Cc1noc(NC(=O)Nc2ccccc2F)c1C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254197	CC[C@]12CCCN3CCc4c([C@@H]13)n(C(=O)C2)c5ccccc45	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254198	CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(O)cc6	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254203	OC(=O)CCc1onc(n1)c2ccccc2n3cccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254204	NC(=N)SCc1cccc(c1)C2=Nc3ccccc3C(=O)O2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254207	OC(=O)CSc1nnc2c3ccccc3c4ccccc4c2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254210	Oc1c(Cl)cc(Cl)cc1[C@H]2Nc3ccccc3C(=O)N2CCc4ccccn4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254211	CN(CC(=O)O)Cc1cc2C(=CC(=O)Oc2cc1O)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254212	OC(=O)c1cc(cc(c1)C(=O)O)N2C(=O)c3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254214	COc1cc2ccccc2c3cc(oc13)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254215	O=C1N(Cc2occc2)C(=S)S/C/1=C\c3cccnc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254216	NNC(=O)CS(=O)(=O)Nc1ncccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254217	CN(C)Cc1nsc(n1)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254219	Cc1ccc2nc(N\N=C/c3cccc(C)n3)cc(C)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254220	CCOC(=O)C1=C(C)NC(=O)N[C@@H]1C2=COc3cc(C)cc(C)c3C2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254224	N[C@@H](CNC(=N)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254225	C[C@@](N)(\C=C/c1ccccc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254226	NC(=O)N\N=C\1/CC[C@H](O)C[C@@H]1CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254228	Nc1nc(SCC(=O)O)nc(O)c1N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254229	NCCNC[C@H](O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254231	Oc1c(sc2sc3ccccc3[n+]12)C(=O)CSc4nc5ccccc5s4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254232	OS(=O)(=O)c1cc2nonc2c3ccc(cc13)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254234	OC(=O)[C@@H](C#N)C([C@H](C#N)C(=O)O)c1c(Cl)cccc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254235	Fc1ccc(NC(=O)CCN2CCOCC2)c(F)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254237	Clc1ccc2c(ncnc2c1)N3CCC(CCC4CCN(CC4)c5ncnc6cc(Cl)ccc56)CC3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254238	SC(=S)NCCCn1ccnc1	inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254240	C[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254241	CN(C)CCNCCN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254242	NNC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254243	NC(=O)c1csc(n1)c2oc(CO)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254244	OC(=O)Cc1cccc2C(=O)C=C(Oc12)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254246	NCC[C@@H](N)CSP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254249	Cc1ccccc1CN2C3=C(CN(Cc4ccccc4)CC3)C(=O)N5CCN=C25	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254250	S[C@@H]1CCCN(Cc2ccccc2)C1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254251	OC(c1ccc(cc1)c2ccccc2)(c3ccc(cc3)c4ccccc4)C5(O)CCCCC5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254253	O[C@]1(N2CCNC2=Nc3ccccc13)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254256	CCOc1ccc2nc3cc(ccc3c(N)c2c1)N=Nc4ccc(N)nc4N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254257	CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254258	CC(C)NC[C@@H](O)c1ccc(O)c2ncccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254261	Clc1ccccc1C(Nc2ncccn2)Nc3ncccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254263	NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4254268	C[C@H]1CN(Cc2oc(C)cc2)CCN1Cc3oc(C)cc3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4254269	OC(=O)c1nn(c2ccc(Cl)cc2)c3C(=O)c4ccccc4C(=O)c13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254277	CN(C)CN1C(=O)S\C(=C/2\C(=O)N(CN(C)C)c3ccccc23)\C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254278	O=C1N[C@@]2(CN3CCC2CC3)C(=O)N1CN(Cc4ccccc4)c5ccccc5	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254279	CN[C@@H]1NC(=O)c2ccccc2N1Cc3ccc(F)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254280	Cn1c(CN2CCN(CCO)CC2)ncc1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254282	FC(F)(F)c1n[nH]c(SCc2ccc(Cl)cc2)n1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254284	COc1ccc(cc1)[C@@H](Nc2ncccn2)c3cc4OCOc4cc3O	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
4254286	CC1(C)NC(=N)NC(=N)N1c2cccc(CSc3ccccc3)c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254289	CN(C)C[C@H]1CCC2=C(C(C3=C(CC[C@H](CN(C)C)C3=O)O2)c4ccc(Cl)c(Cl)c4)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254290	o1nc(cc1c2ccc3ccccc3c2)c4cc(on4)c5ccc6ccccc6c5	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254292	COc1ccc2c(CCc3c2onc3c4noc5c4CCc6cc(OC)ccc56)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254294	c1ccc(nc1)c2cc(n[nH]2)c3cc([nH]n3)c4ccccn4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254296	CN1CCc2[nH]nc(c2C1)c3n[nH]c4CCN(C)Cc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254297	Nc1nc(cc(n1)c2cc(nc(N)n2)c3cccnc3)c4cccnc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254301	Cc1[nH]c2ccccc2c1c3cc(nc(N)n3)c4cc(nc(N)n4)c5c(C)[nH]c6ccccc56	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254305	Sc1nc2CCCCCCCCCCc2c(n1)c3nc(S)nc4CCCCCCCCCCc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254306	OC1=C(O)C(=N)O[C@H]1c2c[nH]c3ccc(OCc4ccccc4)cc23	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254312	C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)c2cc(Cl)c(Oc3ccc(cc3Cl)[N+](=O)[O-])c(Cl)c2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254313	OC(=O)[C@@H]1[C@H]([C@@H]2c3ccccc3[C@H]1c4ccccc24)C(=O)NCC5CC5	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254314	OC(=O)[C@H](N(Cc1ccc(Cl)cc1)N=O)c2ccccc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254320	CN(C)CCCNC1=C2C(=O)N(C)C(=O)N=C2N(C)c3ccccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254322	Cc1ccc(cc1)C(=N)Nc2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254323	Cc1cc(O)nc2cc3oc4ccccc4c3cc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254324	OCCNC(=C1C(=O)c2ccccc2C1=O)C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254326	Cc1cc(ccc1Cl)C(=O)CSC(=S)SC(C)(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254327	CC(C)(C)c1ccc(cc1)c2nnc(SCc3ccc(Cl)cc3)n2c4cccc(c4)C(F)(F)F	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254328	O=C(\C(=C\Nc1ccccn1)\C#N)c2occc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254329	O=C(C1CC1)\C(=C\Nc2ccccn2)\C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254331	Clc1cc(CSC2=NCN(CC3CC3)CN2)c4OCOCc4c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254334	OC(=O)[C@@]1(C[C@@H]1c2ccccc2)NC(=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254336	OC(=O)C(Cl)(c1ccccc1)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254338	OC(=O)[C@H](Cc1c[nH]c2ccccc12)N3C(=O)c4ccccc4C3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254339	CNC(=N)NC(=N)Nc1cc2ccccc2c3ccccc13	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4254340	CC1(C)OC[C@H](O1)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254341	Ic1ccc2Nc3ccc(Nc4ccc5nc6ccc(I)cc6[n+](c7ccccc7)c5c4)cc3N(c8ccccc8)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254342	C[C@H](CN(C)C)C(O)(c1ccccc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254344	OC(=O)CSc1ccc(cc1)N=C=S	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254345	NC(=N)SCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254352	Cc1cccc2cc3ccc4ccccc4c3cc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254355	CS[C@@H](CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254358	CC(C)(O)\C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254359	NC(=O)[C@@H]1CCCNC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254361	NCCSS(=O)(=O)CCN	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254362	C(CCc1nnc2CCCCc2n1)Cc3nnc4CCCCc4n3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254366	[O-][N+]1(CC[N+]2([O-])CCCCC2)CCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254367	CC1=N[C@@](C)(COC(=O)[C@]2(C)N[C@](C)(CO)CO2)COC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254373	NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254374	CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=C3OC4=CC(=O)C(=C(C)C4=C13)Nc5c(C)cc(O)cc5O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4254380	OCCN(CO)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254383	CCOC(=O)c1c(C)c(C)n2CC(=O)Nc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254387	C[C@@H]1Oc2ccc(cc2O1)C(=O)C[C@@H](C(=O)O)c3ccc4OCOc4c3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254388	O=C1CCC(=NN1c2nc3ccccc3s2)c4ccccc4	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254391	CC1(C)CC(CC(C)(C)N1)Nc2ccc(Nc3ccccc3)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254392	O=C(CCN1CCCCC1)N2CCc3c([nH]c4ccccc34)[C@H]2c5cccnc5	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
4254394	Cc1c(Cl)cccc1NC(=O)C[C@H]2Sc3ccccc3NC2=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254396	OC(=O)\C=C/C(=O)Nc1ncn[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254397	CC(=O)\C(=C/c1ccccc1F)\C(=O)c2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4254405	O[C@H](C(=O)c1nc2ccc(cc2nc1O)[N+](=O)[O-])c3ccc4OCOc4c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254406	COc1ccc(Br)c2CC[C@H](Cc12)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254412	Oc1ccc(O)c2C(=O)C(=CC(=O)c12)N3CCN(CC3)c4ccccn4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254415	FC(F)(F)c1nc2ccc(SSc3ccc4nc([nH]c4c3)C(F)(F)F)cc2[nH]1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254417	S=C(N\C=C(/C#N)\c1nc2ccccc2s1)c3ccncc3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
4254421	CC(C)(N=NC(C)(C)C1=NCCN1)C2=NCCN2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254423	N[C@H](Cc1c[nH]c2ccccc12)P(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254425	CN1CCN(CC(=O)Nc2cccc3ccccc23)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254428	CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc3ccccc3)C(=O)C2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
4254430	CN(C)c1ccc(cc1)N=Nc2cccc3ccoc23	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4254431	[O-][N+](=O)c1ccc2ncccc2c1CCc3c(ccc4ncccc34)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254432	N[C@H](CC(=O)N)C(=O)OCC#C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4254433	COC(=O)c1ccc(CCc2cc(O)ccc2O)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4265800	CCOC(=O)N1CCN(CC1)c2c(O)nc3ccc(Cl)cc3c2c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4282258	CC1(C)C(=O)N(CCN2CCC(CC2)C(=O)c3ccc(F)cc3)c4ccccc14	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
4311638	[S-]C(=S)N1CCCC1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
4350931	CN1CCc2ccccc2Cc3[nH]c4ccccc4c3CC1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
4464152	[O-]c1nc2cc(C#N)c(cc2nc1[O-])[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4534086	NC(=N)SCCc1ccc(OCc2ccc(cc2)[N+](=O)[O-])cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
4602899	COc1cccc(CNc2ccc3nc(c4ccc(N)cc4)c(OC)n3n2)c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
5024764	CC(C)(C)c1cc(CC(C)(C)CO)cc(c1O)C(C)(C)C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
5281406	COc1cc2C=C(Oc3ccc4C=CC(=O)Oc4c3)C(=O)Oc2cc1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5282106	CCCCCCCC\C=C/CCCCCCCC(=O)NCCc1ccc(O)c(O)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
5283454	CCCCCCCC\C=C/CCCCCCCC(=O)NCCO	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5289501	C\C(=C/c1ccc(cc1)C(=O)O)\c2ccc3c(c2)C(C)(C)CCC3(C)C	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
5311254	CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5311346	CCCN1CCO[C@H]2[C@H]1COc3ccc(O)cc23	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
5311452	CCc1ccccc1OC[C@@H](O)CN[C@H]2CCCc3ccccc23	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
5312145	CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
5326397	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5NC(=C6C=CC(=O)C=C6)Nc5c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5328768	NC(=O)\C(=C\c1ccc(O)c(O)c1)\C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5337570	NC(=S)NN\C=C\1/C=Nc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351655	N\C(=N/O)\CC\C(=N\O)\N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351717	C\C(=N/N=C(N)N)\C[n+]1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351805	CN1C(=CC(=N)c2cc(Nc3cc(C)[n+](C)c(N)n3)ccc12)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351874	NC(=NN\C=C/1\C=CC(=O)C(=C1)C(=O)O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351877	NC(=N\N=C(\C1CC1)/c2ccc(Cl)cc2)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351879	NS(=O)(=O)c1ccc(NNC2=NC3=NC=NC(=S)C3=N2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351882	NS(=O)(=O)c1ccc(NNC2=NC3=NC(=O)NC(=O)C3=N2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351890	Cc1ccc(cc1)S(=O)(=O)NNC2=C3C=C(C(=O)O)C(=O)C=C3NC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351897	C\C(=N\NC1=NC(=O)C=C(C)N1)\C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351908	Oc1cc(cc2cc(cc(N\C=C\3/C=CC=CC3=O)c12)S(=O)(=O)O)S(=O)(=O)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
5351954	Cc1cc2cc3C(=O)NC(=O)Nc3nc2cc1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351969	Cc1cc(Nc2ccc(N\N=C\3/C=CC(=O)c4ncccc34)cc2)nc(C)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5351974	OS(=O)(=O)C1=CC2=C(NNc3ccccc3[N+](=O)[O-])C(=O)N=C2C=C1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5353563	[O-]C1=NC(=O)CN1\N=C/c2oc(cc2)c3ccc(cc3)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5353721	CC(=O)\C(=C(\O)/Nc1cc(Br)ccc1Br)\C#N	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5353788	CCO\C(=N\c1on[n+](c1)N2CCOCC2)\[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5353894	CN1C=CC=C/C/1=C\[NH+]=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5354033	N\C(=C(/C#N)\C(=C(/N)\Sc1ccccc1N)\C#N)\Sc2ccccc2N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
5354757	C\C(=C/1\C=CC=N1)\NNC(=S)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5359375	N[C@@H](CC\C(=C\[N+]#N)\[O-])C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5372720	O=C1NC(=O)c2nc3ccccc3nc2N1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5382112	OC(=O)c1ccc(cc1)S(=O)(=O)NNC2=C3C=CC=CC3=NC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5382817	NC1=NC(=O)c2nc3CN(C(=O)c3nc2N1)c4ccc(cc4)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5390108	Oc1ccc(cc1)C(=O)N\N=C/c2oc(cc2)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
5458215	NC1=NC(=S)NC(=O)/C/1=N/Nc2c(Br)cc(cc2Br)S(=O)(=O)N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5458242	OC(=O)c1cc(N\C=C/2\C=CC=CC2=O)cc(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5458260	NS(=O)(=O)c1ccc(N\N=C/2\C=C3C=CC=CC3=C(C(=O)O)C2=O)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5458367	CN(N\C=C\1/C=CC=CC1=O)c2ccc3ccccc3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5458965	CN(C)S(=O)(=O)c1cc(C)ccc1N\N=C/2\C(=O)Nc3ccccc3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5459299	NC(=N\N=C/c1ccc(cc1)C2CCNCC2)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5459396	CCC#CCOCC(=S)Nc1ccccc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5459432	Ic1ccccc1CC(=O)Nc2ccccc2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
5459435	CCC#CCOCC(=O)Nc1ccccc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5459439	O=C(CCCC#C)Nc1ccccc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
5473985	Nc1c2C(=O)\C(=N/Nc3ccccc3)\C=Cc2c(cc1S(=O)(=O)O)S(=O)(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5479823	COc1ccc2c(c1)N(O)\C(=C(\C)/N=NC(=S)N)\C(=[N+]2[O-])C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5485187	N\C(=C(\C=C/1\C=CC(=O)C(=C1)O)/C#N)\S	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
5487483	COc1ccc(Cl)cc1NN=C2N=CC=N2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
5771563	C\C(=C/1\C=Cc2ccccc2C1=O)\NNC(=O)c3ccncc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
5771566	C[C@@H](N=C(N)N)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5771571	C[N+](C)(C)CC(=O)NN\C=C/1\C(=O)C=Cc2ccccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5771574	Oc1c(Br)cc(Br)c2C=C\C(=C\C=C/3\C(=O)C=Cc4ccccc34)\Nc12	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
5771575	NC(=NN\C(=C/1\C=CC(=O)C=C1O)\c2ccccc2)N	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
5771602	CC(C)[C@H](N\C=C\1/C=CC=CC1=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5771663	CC1=C(NC(=NC1=O)\C=C/C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5771667	C[C@H]1O[C@@H](CC(=O)O)Cc2c(O)c3C(=O)C(=CC(=O)c3c(O)c12)C4=CC(=O)c5c(O)c6[C@@H](C)O[C@@H](CC(=O)O)Cc6c(O)c5C4=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5771668	OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3\C(=C\C(=O)c4ccccc4)\NC=Nc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5771689	CC1=Nc2ccccc2/C/1=C\3/ONC(=C3)C4=C\C(=C\5/C(=Nc6ccccc56)C)\ON4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5896607	NS(=O)(=O)c1cc(Br)c(N\N=C/2\C=CC(=O)c3ncccc23)c(Br)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
5918804	OC(=O)C1=C\C(=N\Nc2ccc(cc2)[N+](=O)[O-])\C=CC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6093355	CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6105572	Clc1ccc2C(=O)C=C(Nc2n1)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6304902	CC1=N\C(=N/Nc2ccccc2)\C(=O)C=C1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6326676	Br\C(=N/Nc1nn[nH]n1)\c2ccncc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6398997	CC(=O)\C(=N/O)\C	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6412241	O\N=C(\Cc1cn[nH]n1)/C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6419841	OC(=O)C1=CC=C\C(=N/Nc2c3C(=O)c4ccccc4C(=O)c3ccc2S(=O)(=O)O)\C1=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6508654	CN1C(=O)N(C)C(=O)\C(=N\Nc2ccc(cc2)S(=O)(=O)N)\C1=N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6541432	C[C@H](O)[C@H](O)[C@@H]1CNC2=C(N1)C(=O)N=C(N)N2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603699	N[C@H](CCC(=O)O)C#C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603702	N[C@@]1(CCc2cc(ccc12)C(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603704	CC(C)(C)C1=C(C[C@H]([NH3+])C(=O)[O-])C(=O)NO1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603716	C\C(=C/C=C\C=C(/C)\C=C/C=C(\C)/C=C\C1=C(C)[C@@H](O)C(=O)CC1(C)C)\C=C/C=C(\C)/C=C\C2=C(C)[C@@H](O)C(=O)CC2(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603722	C[C@@H]1CCN=C(N)S1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603723	C(N(Cc1ncc[nH]1)c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6603726	COc1cccc(OC)c1OCCNC[C@@H]2CSc3ccccc3O2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6603744	C[C@H]1CCC\C=C/[C@H]2C[C@@H](O)C[C@]2(O)C\C=C/C(=O)O1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603751	O[C@H](CN1CCN(CC1)c2cccc(Cl)c2)C(c3ccccc3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603753	C[C@@H]1O[C@H](C[N+](C)(C)C)CS1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603754	OC(=O)[C@H]1CN(CCCP(=O)(O)O)CCN1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603756	CC(C)(C)NC[C@H](O)COc1cccc2NC(=O)Nc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603761	CN1C(=O)N(C)c2nc(\C=C/c3cccc(Cl)c3)n(C)c2C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603790	CC1=C(N2[C@@H](SC1)[C@H](NC(=O)[C@@H](N)C3=CCC=CC3)C2=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603796	N[C@@H]1CCc2cc(O)c(O)cc2C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603805	CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603807	CCCN1CCC[C@@H](C1)c2cccc(c2)C#N	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6603808	COc1cccc(OC)c1OCCNC[C@@H]2COc3ccccc3O2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
6603813	Fc1ccc(cc1)C(=O)CCCN2CC[C@@H](C=C2)N3C(=O)Nc4ccccc34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6603814	OC[C@@H]1O[C@H](Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[C@@H](F)[C@H](O)[C@@H]1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603815	OC[C@@H]1O[C@H]([C@H](O)[C@@H]1O)c2nc3cc(Cl)c(Cl)cc3[nH]2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603824	Clc1ccc(nn1)N2C[C@H]3CC[C@@H](C2)N3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603836	CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603850	FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NC[C@H]2CCCCN2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
6603860	COc1ccc(CNC(=O)\C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
6603864	O[Si@@](CCCN1CCCCC1)(C2CCCCC2)c3ccc(F)cc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6603875	CC(C)N[C@@H](C)Cc1ccc(I)cc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6603882	O=S(=O)(N1CCNCC1)c2cccc3ncccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603883	CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C2)C(=O)O[C@@H](CO)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603885	N[C@H](C(=O)O)C1=CC(=O)NO1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603891	CCn1ccnc1C[C@@H]2COc3ccccc3O2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6603895	C[C@H](O)[C@H](C)OC(=O)[C@H]1C[C@@H]2[C@H](Cc3cn(C(C)C)c4cccc2c34)N(C)C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6603911	NCC[C@H]1CCC[C@H](CCN)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603913	OC(=O)\C(=C\c1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O)\c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603924	CC[N+](CC)(CC)COc1ccc(\C=C/c2ccccc2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603926	CSC(=NCCC[C@@H](N)C(=O)O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603928	CC(C)(CCP(=O)(O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603930	Cc1ccccc1\C=C/C2=NCCN2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6603935	CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603939	COc1ccccc1N2CCN(C[C@@H](O)COc3cccc4ccccc34)CC2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6603957	NC[C@H](CP(=O)(O)O)c1ccc(Cl)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6603960	C[C@H](N=C(NC#N)Nc1ccncc1)C(C)(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
6603979	CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6603988	C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c3ccc(O)cc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
6604000	COc1ccccc1N2CCN(CCCCNS(=O)(=O)c3cccc4c(cccc34)N(C)C)CC2	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
6604001	OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCCCc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
6604002	CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(CC=C)C[C@H]2C)c3cccc(OC)c3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6604005	Oc1ccc(cc1O)[C@@H]2CNCc3sccc23	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604007	CN=C(NC#N)Nc1ccc(cc1)C2=NNC(=O)C[C@@H]2C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604012	CC#CCOC(=O)c1c(C)nc2sc3C[C@H](O)CCc3c2c1N	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
6604015	OC(=O)[C@H]1CCCN(CCC=C(c2ccccc2)c3ccccc3)C1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
6604021	COc1ccc(\C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604034	C\C(=C/[C@]1(C)SC(=C(C)C1=O)O)\C=C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604067	Cn1cc(nc1c2ccc(OC[C@@H](O)CNCCOc3ccc(O)c(c3)C(=O)N)cc2)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6604117	C[C@@H]([C@H](O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
6604210	C[C@H]1CC[C@@]2(NC1)O[C@@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@@]6(C)[C@@H]5CC[C@]4(C)[C@@H]3[C@@H]2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604222	C[C@@H]1C[C@@H](CC(C)(C)C1)OC(=O)c2ccccc2O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
6604268	O=C(Nc1ccccc1)OC[C@H](CN2CCCCC2)OC(=O)Nc3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
6604333	C[C@H]1C\C=C/C=C\C=C/C=C[C@H](C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3\C=C/C(=O)O1)C[C@@H](O)[C@H]2C(=O)O)O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](N)[C@@H]4O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604337	C[C@@H]1[C@H](C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)C(=O)c2ccccc2C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
6604399	NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H](NC(=O)\C(=C\NC(=O)N)\NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC1=O)[C@@H]2C[C@H](O)N=C(N)N2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604404	C[C@@H]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604702	N[C@@H](CSS(=O)(=O)[O-])C(=O)O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
6604710	N[C@H](C(=O)O)c1nn[nH]n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604715	C([C@H](N1CCCCC1)c2ccccc2)c3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6604719	O=C1CC2(CCCC2)CC(=O)N1CCNC[C@H]3COc4ccccc4O3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
6604727	CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)c3ccc(Cl)c(Cl)c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
6604731	O=C(NCCCN1CCCCCC1)[C@H](C2CCCCC2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
6604742	C[C@]1(NCCc2cc(O)c(O)cc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604744	COc1ccccc1N2CCN(C[C@@H]3CN4C(=O)N(C)c5ccccc5C4=N3)CC2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
6604756	CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604757	O[C@H]1\C(=C\C(=O)O)\CCCc2ccccc12	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6604765	C[C@@](N)(C(=O)O)c1ccc(cc1)P(=O)(O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604771	CN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc2ccc(NS(=O)(=O)C)cc2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6604773	Oc1cc2CC[C@@H]3NCc4ccccc4[C@@H]3c2cc1O	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6604798	CCC(=O)N[C@H]1C[C@H](c2ccccc2)c3ccccc3C1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
6604828	N[C@]1(CN[C@@H](C1)C(=O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604829	N[C@@](CC1c2ccccc2Oc3ccccc13)([C@@H]4C[C@@H]4C(=O)O)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604838	OC(=O)[C@H]1C[C@@H](CP(=O)(O)O)CCN1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
6604850	CC1(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)CCCCC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
6604853	CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6604855	Clc1ccc(cn1)C2=CCC[C@H]3CC[C@@H]2N3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604864	C(Oc1cccc2C=C(CN3CCOCC3)COc12)[C@@H]4CNCCO4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604866	C[C@@H](C1=C(CCN(C)C)Cc2ccccc12)c3ccccn3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6604900	N[C@H](CC1=C(Cl)C(=O)NO1)C(=O)O	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
6604907	CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
6604908	CCCCCCC1=C(C[C@H](N)C(=O)O)ONC1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
6604919	COC(=O)C1=C(C)N(CC#C)C(=C([C@H]1c2cccc(c2)n3oo3)C(=O)CCO)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
6604929	CC(C)(O)[C@H]1O[C@@H]2CC[C@@]3(C)[C@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=CC1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7972073	CN1C(=O)N(C)C2=C(CN(CCN3CCNCC3)CN2)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7972241	CCCCNC(=O)NC1C(NC(=O)NCCCC)N(C)C(=O)N1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7972595	OC(=O)Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7972662	CN1C(=O)N(C)c2cc(ccc12)S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7972790	CCOc1cc(CN2CCN(CC2)c3ccc(cc3)C(=O)C)ccc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7972814	CCOC(=O)c1nc(N)sc1C(=O)OCC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7972835	OCC1CCCN(Cc2ccc(cc2)c3ccccc3)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
7972895	OC(=O)\C=C\1/NC(=O)c2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7972985	COc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCCC2)Cc3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
7973131	CCN1C(=O)c2c3CCCc3sc2N=C1SCC(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
7973849	Clc1cccc(c1)N2C(=O)CC(N3CCOCC3)C2=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
7973923	CCOC(=O)CC(=O)Nc1nnc(CC)s1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7973987	COc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)N3CCOCC3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
7974328	CCc1c(oc2ccc3C(=CC(=O)Oc3c12)C)C(C)O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
7974823	C1CN(CCO1)c2nc(Nc3nc(cs3)c4ccccc4)nc(n2)N5CCOCC5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
7975189	CC(C)C12CCC(C(C1)C(=O)O2)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7975365	COc1ccc(CC(=O)Nc2ccc(cc2)c3oc(nn3)c4ccccc4)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
7976496	C=CCN1C=Nc2scc(c3ccccc3)c2C1=O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
7976809	COc1cc(CC(=O)O)c(cc1OC)C(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
7976938	CC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
7977073	Cc1sc2c(C(=O)N(c3ccccc3)c4nnc(C)n24)c1C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
7977783	O=C(CCN1C(=O)c2ccccc2C1=O)Nc3oc(c4ccccc4)c(c5ccccc5)c3C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
7977786	OC(=O)c1ccccc1NC(=O)c2ccc3ccccc3n2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
9555638	N\C(=N/O)\CC(=O)Nc1cc(ccc1Cl)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
9561068	CC1=CC(=O)N=C(N1)\N=C(/N)\Nc2ccc(Cl)cc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
9561213	NC(=O)\N=C(/N)\NC(=O)c1ccccc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
9595215	CN(C)CS\C(=N\[C@H](O)C(Cl)(Cl)Cl)\N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
9595237	C[C@@H](N)\C(=N\O)\N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110676	Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11110679	CC(C)NC[C@H](O)COc1ccc(CC(=O)N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110707	NC(=N)NCCCCNC(=N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110709	CC(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110714	Nc1ccc2C(=O)NC(=O)c3cccc1c23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11110741	Cn1cnc(c1Sc2ncnc3nc[nH]c23)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110755	NCCCNCCSP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110785	CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11110790	CN(C)c1nc(nc(n1)N(C)C)N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110796	Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11110836	CC(=O)NBr	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110897	OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110902	ClCCNC(=O)N(CCCl)N=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110919	CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110925	NCCC(=O)NCCc1cnc[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11110945	Clc1ccc2OC(=O)Nc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110951	NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110953	Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11110957	C(\C=C/c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11110973	CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11110987	OC(=O)C1=CC(=O)C=C(N1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11110996	CCN1N=C(C(=O)O)C(=O)c2cc3OCOc3cc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111000	CN(C)CCOC(=O)COc1ccc(Cl)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111034	Clc1cc2NC(=O)C(=O)Nc2cc1Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111062	CN(C)C(=O)N=NC(=O)N(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111065	Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11111078	CCC(=O)N1CCN(CC1)C(=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111090	OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111112	OC(=O)Cc1ccc(O)c(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111117	OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11111122	CC(C)c1cccc(C(C)C)c1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111125	CCc1c(ncc2[nH]c3cc(OC)c(OC)cc3c12)C(=O)OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111144	CC[N+](C)(C)c1cccc(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111153	OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111166	CN1C(=O)N(Cc2occc2)c3nc(C)[nH]c3C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111177	NS(=O)Oc1cc(C(=O)O)c(NCc2occc2)cc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111188	CCCCc1ccc(nc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111195	NC(=Nc1nc(CSCC\C(=N\S(=O)(=O)N)\N)cs1)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111238	CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111283	NC(=O)NO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111292	NNC(=O)c1ccc(O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11111344	CN1CCN(CC1)C2=Nc3cccnc3Nc4ccc(C)cc24	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111351	CN1CCC(=C2c3ccccc3CC(=O)c4sccc24)CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11111383	Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11111444	CCOC(=O)[N-]c1on[n+](c1)N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111445	Cc1nnc2cc(cnn12)c3ccc(cc3)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111453	CN(CCCOc1ccc(Cl)cc1Cl)CC#C	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11111465	CC(C)c1cc(OC(=O)C)c(C)cc1OCCN(C)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11111495	Cn1ccnc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111514	Oc1ccc(cc1N2C(=O)Nc3cc(ccc23)C(F)(F)F)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11111516	Brc1ccc2OCC3=NOC(=O)N3c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111528	CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111533	Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11111544	OC(=O)CC[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111556	CC1(C)NC(=O)N(C1=O)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11111557	Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111566	CCN1C=C(C(=O)O)C(=O)c2cc3OCOc3cc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111637	NC(=O)CN1CCCC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111642	CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111647	C1CCc2nnnn2CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111662	CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111669	CN(CC#C)Cc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111681	O=C1Nc2ccccc2c3ccccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111684	OS(=O)(=O)C1CCNCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111688	C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11111723	Nc1nc2ccc(OC(F)(F)F)cc2s1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111725	CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11111727	C1CN=C(NC(C2CC2)C3CC3)O1	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11111734	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11111762	C[C@H](O)C(=O)C1=NC2=C(NC1)N=C(N)NC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11111811	C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11111844	CN1CCN(CC(=O)N2c3ccccc3NC(=O)c4csc(C)c24)CC1	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11111854	CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11111858	CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111859	CCN(CC)C(=S)SSC(=S)N(CC)CC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11111861	Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111862	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111879	Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111892	Oc1ccc(\C=C(/C#N)\C(=O)NCCCNC(=O)\C(=C\c2ccc(O)c(O)c2)\C#N)cc1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11111908	NC(=C(C#N)C#N)\C(=C\c1ccc(O)cc1)\C#N	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11111909	COc1ccc(C=C(C#N)C#N)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11111971	Cc1cccc(C)c1NC2=NCCCS2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112094	CC[C@@]1(NC(=O)N(C)C1=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112105	CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112106	OC[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112108	C[n+]1ccccc1\C=N/O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112111	CCCC1=CC(=O)NC(=S)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112133	OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc(cc1)[N+](=O)[O-]	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11112134	CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc2ccccc2[N+](C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112135	CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112136	NC(=NS(=O)(=O)c1ccc(N)cc1)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112140	CCc1nc(N)nc(N)c1c2ccc(Cl)cc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112142	CC1=CC(=O)c2ccccc2C1=O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11112144	CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112146	COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](CO)O[C@H]([C@H]2O)n3cnc4c(ncnc34)N(C)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112150	NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112157	NC(=N)NCCN1CCCCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112158	Cn1ccnc1S	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112161	COc1ccc(OC)c(c1)[C@H](O)[C@H](C)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112162	[O-][N+](=O)c1cnc(s1)N2CCNC2=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112164	Nc1ccc(cc1)C(=O)NCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112165	Nc1oc2ccc(Cl)cc2n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112166	CCOc1ccc(NC(=O)C)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112167	C[C@@H](C[N+](C)(C)C)OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112170	Nc1ccc(cc1)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112186	[O-][N+](=O)c1oc(\C=N/N2CC(=O)NC2=O)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112188	CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112197	CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112211	Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112212	Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)nn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112213	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112215	CC(C)(CO)[C@H](O)C(=O)NCCCO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112216	COc1c2OC(=CC(=O)c2c(OC)c3ccoc13)C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11112227	OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112230	CCN1C(=O)N[C@H](C1=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112232	[O-][N+](=O)O[C@H]1CO[C@H]2[C@H](CO[C@H]12)O[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112236	CC1=CC(=O)Oc2cc(O)ccc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112259	OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112263	CN1[C@@H]2CC[C@H]1CC(O)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112266	CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112285	Oc1c(I)cc(Cl)c2cccnc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112287	COc1ccc(C(=O)c2ccccc2O)c(O)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11112289	CN1CCC(CC1)OC(c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112293	NC1=Nc2[nH]nnc2C(=O)N1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112297	NCc1ccc(cc1)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112298	CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)(N)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112301	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112304	c1ccc2[nH]c(nc2c1)c3cscn3	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11112305	CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112314	C(C#CCN1CCCC1)N2CCCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112327	NC1=NC(=O)N(C=N1)[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112329	O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C/c2ccc(O)c(O)c2)[C@H]1O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112332	COc1ccc2c(c1)[nH]c3c(C)nccc23	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112337	C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]34C)[C@H]1CCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112345	C[C@H]1CC[C@]2(OC1)O[C@@H]3C[C@@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC(=O)[C@@]4(C)[C@H]3[C@@H]2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112348	C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11112349	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@]12C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112359	C[C@H]1[C@@H]2CC[C@]3(C)C=CC(=O)C(=C3[C@@H]2OC1=O)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112360	CCN(C(=O)\C=C/C)c1ccccc1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112361	O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112363	CN1C(=CC(=O)c2ccccc12)c3ccc4OCOc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11112364	CN1[C@H](CCC1=O)c2cccnc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112373	COC1=CC(=O)O[C@H](C1)\C=C/c2ccccc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11112378	C[N+]1(C)C[C@@H](O)C[C@@H]1C(=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112387	COc1c(OC[C@H](O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112390	COC1=C(C#N)C(=O)N(C)C=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112392	C(Nc1ncnc2nc[nH]c12)c3occc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112395	OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112403	CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112406	C[C@H](N)CCCC(C)(C)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112409	Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112411	C(C1=NCCN1)c2cccc3ccccc23	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112414	COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112416	COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11112423	OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112431	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112432	C[C@@H]1CCC[C@H](C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112433	CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112437	CC1(C)OC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112444	CC(=O)NC1=Cc2ccccc2OC1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112448	NC(=N)NC(=N)NCCc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112452	CC(C)(Oc1ccc(Cl)cc1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112454	CN(C)CC\C=C\1/c2ccccc2CSc3ccccc13	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112455	CC1=NNC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112456	CCCNC(C)(C)COC(=O)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112457	CC(=O)OCC1=C(N2[C@@H](SC1)[C@H](N)C2=O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112464	CC(=O)N[C@@H](CC(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112466	Cc1cc2CCCS(=O)(=O)c2cc1S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112472	CC(C)C[C@H](NC(=O)C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112473	CC(=O)N[C@@H]1CCSC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112475	CNC(C)(C)Cc1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112478	O[C@](CCN1CCCCC1)([C@@H]2C[C@@H]3C[C@H]2C=C3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112483	CCCCCC[C@@H]1[C@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112489	CCN(Cc1ccncc1)C(=O)[C@@H](CO)c2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11112492	CN1CCC[C@@H](CC2c3ccccc3Sc4ccccc24)C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112505	NC1=NC(=O)NC=C1F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112509	C\C(=C(\CCO)/SSC[C@@H]1CCCO1)\N(Cc2cnc(C)nc2N)C=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112515	C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H]5S[C@H]5C[C@@]34C)[C@H]1CC[C@H]2O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11112517	CCCCOc1ccc(CC(=O)NO)cc1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112519	C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112523	CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)Cc2ccc(OC)cc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112525	COc1cc2CCN[C@@H](C)c2cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112532	Nc1ccccc1S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112540	COc1ccc2[nH]c3C(=NCCc3c2c1)C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112543	CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112544	CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2occc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112545	[O-][N+](=O)c1oc(\C=N/N2C[C@@H](CN3CCOCC3)OC2=O)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112546	ClCCNP1(=O)OCCCN1CCCl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112551	CC(=O)C1=Cc2ccccc2OC1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112558	CN1CCc2cc3OCOc3cc2[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112568	OC(=O)Cc1ccc(cc1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112571	CN1[C@@H]2C[C@H](O)[C@H]1CC(=O)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112574	COc1c2CN(C)CCc2cc3OCOc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112576	OC(=O)c1ccccc1OP(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112579	CN1[C@@H]2CCC[C@H]1CC(=O)C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112583	CC(C)NC[C@@H](O)COc1ccccc1OCC=C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112585	CC(C)NC[C@H](O)COc1ccc(NC(=O)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112587	COC1=C[C@@H]2[C@H](C1=O)C3=C2c4c(CC[C@H]3NC(=O)C)cc(OC)c(OC)c4OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112590	C[C@@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@H]1CCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112593	Cn1c(COC(=O)N)ncc1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112596	CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112597	COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112605	COc1ccc(CN2CCNCC2)c(OC)c1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112608	CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112609	CCC[C@H]1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112611	C[C@H](NCCC(c1ccccc1)c2ccccc2)c3ccccc3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11112615	Clc1cnccn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112617	N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112623	CCN(CC)c1cc(C)nc2ncnn12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112638	CC(=C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]35C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112641	C[C@H]1[C@@H]2CCC(=C3[C@H]([C@@H]2OC1=O)C(=CC3=O)C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112642	CCCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112645	CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112646	COc1cc(C)nc(n1)n2nc(C)cc2OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112648	C[C@@]1(C[C@@H](O)[C@@]2(O)C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]12)OC(=O)\C=C/c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112651	CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112656	COc1cc(\C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112657	COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11112666	CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112669	COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112674	C\C(=C(\CCOP(=O)(O)O)/SC(=O)c1ccccc1)\N(Cc2cnc(C)nc2N)C=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112677	OCCNC(=O)Cn1ccnc1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112678	COc1ccc(C[C@@H]2NC[C@H](O)[C@@H]2OC(=O)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112687	CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112688	CN1CCO[C@H](c2ccccc2)c3ccccc3C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112690	C[C@@H](Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112706	Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112707	CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@H](O)CC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112709	CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112710	CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112714	Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112719	C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11112723	CN1C[C@@H](c2ccccc2)c3cccc(N)c3C1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112732	O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112736	C[C@@H]1C[C@H]2[C@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@H]1C(=O)COC(=O)C(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112737	Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11112738	CCCNC[C@H](O)COc1ccccc1C(=O)CCc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112739	CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(c1)C(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112740	CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112743	COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112748	CN[C@H]1[C@H](O)[C@@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@@H](O)[C@@H]3O)[C@H](N)C[C@@H]2O[C@H]1O[C@@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@@H]4O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112763	CCc1cccc2c3CCO[C@](CC)(CC(=O)O)c3[nH]c12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112767	COc1ccc2cc(CCC(=O)C)ccc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112771	C[C@@H](CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112774	NCC[C@H](O)C(=O)N[C@H]1C[C@@H](N)[C@@H](O[C@H]2O[C@@H](CN)[C@@H](O)[C@@H](O)[C@@H]2N)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112778	O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112779	CC(C)(C)NC[C@H](O)COc1cccc2NC(=O)CCc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112786	Clc1ccccc1CN2CCc3sccc3C2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11112808	Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112809	CN(C)CCCO[C@@H]1[C@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](O)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112821	CNC[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112823	CN(C\C=C/c1ccccc1)Cc2cccc3ccccc23	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11112828	COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11112829	CO[C@@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112835	O[C@H](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112839	COc1cc(ccc1c2nc3ncccc3[nH]2)S(=O)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112842	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112852	C[C@H]1[C@H](NC(=O)\C(=N\OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112855	C[C@H]1CN(CC[C@@]1(C(=O)O)c2ccccc2)C3CCC(CC3)(C#N)c4ccc(F)cc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112859	CCC(=O)O[C@]1([C@@H](C)C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C)C(=O)SCF	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112863	CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112869	C[C@H](N\C(=N\C#N)\Nc1ccncc1)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11112873	OC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112876	CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCC(C)CC3)C1=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112881	CC(C)(C)NC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@@]4(C)[C@H]3CC[C@@]12C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11112883	O=C1C=CC(=O)c2c1ccc3c2ccc4ccccc34	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11112884	Cc1nccn1C[C@@H]2CCc3c(C2=O)c4ccccc4n3C	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11112886	COc1ccc(cc1)C2=NN(CCCC(=O)O)C(=[NH2+])C=C2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112889	N#Cc1ccc(cc1)C(c2ccc(cc2)C#N)n3cncn3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11112890	C(CN1CCOCC1)Nc2cc3CCCc4ccccc4c3nn2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11112891	Nc1c2ccccc2nc3c(O)cccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112893	CCN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112894	CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112898	CCN(CC)CCOC(=O)[C@H](C[C@@H]1CCCO1)Cc2cccc3ccccc23	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112901	CC(C)N(CC[C@@](C(=O)N)(c1ccccc1)c2ccccn2)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11112907	CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11112912	CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc4cn(C)c5cccc2c45	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11112920	CCN[C@@]1(CCCCC1=O)c2cccs2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113342	Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113381	C[N+]1(C)CCc2cc3OCOc3cc2[C@@H]1[C@@H]4C(=O)Oc5c6OCOc6ccc45	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11113388	N[C@H](CCCCCP(=O)(O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113410	N[C@@H](CS(=O)O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113416	OC(=O)c1cccnc1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113419	OC(=O)C1=CCCNC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113420	OC(=O)C1=CCNCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113430	NC(=O)C[C@H](NC(=O)Cc1ccc(O)cc1O)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113435	NC(C(=O)O)c1onc(O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113475	CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113484	CCCCOC(=O)c1cc2c(cn1)[nH]c3ccccc23	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11113501	CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11113511	COc1ccc(Cl)cc1N=Nc2ncc[nH]2	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11113515	CCNCCCNCCCNCCCNCC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113521	Nc1cc(O)nc(N)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113523	NP(=O)(N)NC(=O)c1ccc(F)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113529	Oc1ccc(C=C(C#N)C#N)cc1O	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113540	CN(C)CCCCSC(=N)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113563	CNC(=O)c1cc2c(cn1)[nH]c3ccccc23	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113575	COC(=O)\C=C/c1cc(O)ccc1O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11113582	Cc1oc(C[N+](C)(C)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113599	O=C([C@@H]1O[C@H]1c2ccc(cc2)c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11113601	Oc1ccc(\C=C(/C#N)\C(=O)Nc2ccccc2)cc1O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113607	C[C@@H](Cc1cccc(c1)C(F)(F)F)NCCCc2ccccc2	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11113621	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113628	Cc1ccc(cc1)\C(=C\CN2CCCC2)\c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113632	C=CCN1CCN(CC1)c2nc3ccccc3nc2C#N	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11113642	CC(Oc1ccc(O)cc1)(P(=O)(O)O)P(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113644	Clc1ccc(cn1)[C@@H]2C[C@H]3CC[C@@H]2N3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113648	Clc1cccc(Cl)c1N=C2NCCN2	non-inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113653	C1CCN(CC1)C2(CCCCC2)c3cc4ccccc4s3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113655	OC1=C(C(=O)C2CC2)C(=O)Nc3cc(Cl)ccc13	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11113665	C1CN=C(N1)c2cnc3ccccc3n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113667	COc1cc(N)c(Cl)cc1C(=O)OCCCN2CCCCC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113669	C1NCc2ccccc2[C@H]1c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113709	CN([C@H](CN1CCCC1)c2cccc(c2)N=C=S)C(=O)Cc3ccc(Cl)c(Cl)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113719	CC(C)N[C@@H](C)[C@@H](O)COc1ccc(C)c2CCCc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113733	Cc1ccccc1NC(=N)Nc2ccccc2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113741	C[C@@](N)(C(=O)O)c1ccc(cc1)S(=O)(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113755	O=C1ON=C2C=Nc3ccccc3N12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113760	NC(=N)N\N=C/c1c(Cl)cccc1Cl	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113762	Clc1cccc2CN(Cc12)C3=NCCN3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113768	COC(=O)Nc1ccc2[nH]cc(CCNC(=O)C)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113783	COc1ccc2[nH]cc(C3=CCNCC3)c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113786	CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113789	FC(F)(F)c1ccccc1n2ccnc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113806	Nc1ccncc1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113807	Clc1cncc(n1)N2CCNCC2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11113808	CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-]	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113814	N=C1CCCCN1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113815	CC(C)NC[C@H](O)c1ccc(NS(=O)(=O)C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113837	COc1cc(N)c(Cl)cc1C(=O)CCC2CCN(CCNS(=O)(=O)C)CC2	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11113851	COc1ccccc1N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113858	OC(=O)[C@@H]1C[C@H]2C[C@@H](CP(=O)(O)O)CC[C@H]2CN1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113859	Cc1ccnc(N)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113864	CCOC(=O)[C@@]12C[C@@H]1\C(=N\O)\c3ccccc3O2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113868	O=C1Nc2c(C=C1)[nH]cc2C3=CCNCC3	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11113873	Cc1c(C(=O)c2ccc3ccccc3c2)c4cccc5OC[C@@H](CN6CCOCC6)n1c45	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113883	COc1cc(OC)c(cc1NS(=O)(=O)c2ccc(cc2)C(F)(F)F)C(=O)CCCCN3CCC4(CC3)NC(=O)NC4=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113884	CS(=O)(=O)Nc1c(O)ccc2[C@@H](CCCc12)C3=NCCN3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113888	C[C@H](N)Cc1c[nH]c2ccc(OCc3cccs3)cc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113907	C1CN=C(N1)c2cc3ccccc3cn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113937	O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCOCC4	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11113939	Cc1nccc2c3ccccc3[nH]c12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11113942	NCCCNCCCCN(CCCN)N(O)N=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113948	COc1ccc(CCCO[C@@H](Cn2ccnc2)c3ccc(OC)cc3)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113952	CS(=O)c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113968	C[C@@H]1Nc2ccc(Cl)cc2S(=O)(=O)N1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113984	CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113986	OC(=O)Cc1cc2ccccc2nc1C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11113995	C[C@H](NC[C@H](O)CP(=O)(O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11113996	CN1Cc2ccccc2[C@H]3[C@H]1Cc4c[nH]c5cccc3c45	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11113997	N[C@@H](Cc1cc(CP(=O)(O)O)cc(c1)c2ccccc2Cl)C(=O)O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11114014	Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12	inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11114016	Cl\C(=C/n1cncn1)\c2ccc(Cl)cc2Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114017	OC(=O)C1=CCCN(CCOC(c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F)C1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114019	N[C@@H](C(=O)O)c1ccc(C(=O)O)c(c1)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
11114026	Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11114027	CCCOc1ccc2[nH]cc(C3=CCNCC3)c2n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
11114045	CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114047	Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc12	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11114054	Oc1c(Br)cc(\C=C\2/C(=O)Nc3ccc(I)cc23)cc1Br	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114055	CC1(C)CC(=O)C([C@H]2C3=C(CC(C)(C)CC3=O)Oc4ccccc24)C(=O)C1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11114057	CCOC(=O)C1=C(C)NC(=C([C@@H]1C#Cc2ccccc2)C(=O)OCc3ccc(cc3)[N+](=O)[O-])c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114060	CC[C@H](NC(=O)c1c(C)c(nc2ccccc12)c3ccccc3)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114063	Brc1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11114073	CCS(=O)(=O)N(C)[C@H]1[C@H](O)C(C)(C)Oc2ccc(cc12)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114076	COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1[C@H]2c3cc4OCOc4cc3CCN5CCC[C@@]25C=C1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114078	CCN1C(=O)Nc2cc(Cl)c(Cl)cc12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114082	CS(=O)(=O)c1ccc(cc1)c2cc(Br)sc2c3ccc(F)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11114093	CN(C(=O)C1=C(O)c2ccccc2N(C)C1=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114105	C[C@@H](NCc1cc(Br)cc2NC(=O)C(=O)Nc12)P(=O)(O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114107	O=C1c2ccccc2c3n[nH]c4cccc1c34	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11114110	CC1=C(C=C(C#N)C(=O)N1)c2ccncc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114115	COc1ccc(\C=C/c2cc(OC)cc(OC)c2)c(OC)c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114129	O=C1CCc2c(O1)ccc3ccccc23	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11114135	COc1cc(\C=C(/C#N)\C(=O)N)cc(CSc2nc3ccccc3s2)c1O	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11114136	CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11114153	Cn1cc(C2=C(C(=O)NC2=O)c3ccc(Cl)cc3Cl)c4ccccc14	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114155	CCCCC[C@H](O)\C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114156	CN(N=O)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114157	C[C@@](Cc1ccccc1)(NC(=O)CN)c2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114161	COc1ccccc1CC(=N)N2C[C@H]3[C@@H](C2)C(CCC3=O)(c4ccccc4)c5ccccc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114162	CCN(CC)CCO[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CCC4=O)[C@@H]3CC=C2C1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
11114163	Clc1ccccc1CNCC2CCC(CNCc3ccccc3Cl)CC2	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
11114173	CCOC(=O)c1c(C)[nH]c2ccc3O[C@@H]4N(CCc5cc(OC)ccc45)Cc3c12	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114175	N[C@H](Cc1onc(O)c1Cl)C(=O)O	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11114178	COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)c3ccnc(OCc4ncccn4)c3C(=O)N1Cc5ccnc(C)c5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114182	CC(C)C(=O)c1c(nn2ccccc12)C(C)C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11114186	NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11114190	Cc1nnc2ccc(nn12)c3cccc(c3)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114222	Cc1cccc(CCN2CCC(CC2)C(=O)c3ccc(NS(=O)(=O)C)cc3)n1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
11114237	Cc1ccc(cc1)S(=O)(=O)NCc2ccccc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114246	O[C@H]1C[C@H](OCc2ccc(cc2)c3ccccc3)[C@@H](CC\C=C/CCC(=O)O)[C@H]1N4CCCCC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
11114261	CSc1nc(NC2CCCC2)c(c(NC3CCCC3)n1)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
11114264	C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(CC(=O)CO)C(=O)SCF	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114275	OCCNCCCOc1cccc(Cl)c1Cl	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
11114276	Fc1ccc(cc1)[C@H]2CCNC[C@H]2COc3ccc4OCOc4c3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114279	COc1ccc(OC)c2C(=S)c3ccccc3Nc12	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
11114280	CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
14721868	CC(C)(C)c1nc(SCC(=O)Nc2ccc(cc2)N3CCOCC3)c4ccccc4n1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14721882	CC(C)(C)NC(=O)C(N(C(=O)C1CSC(=O)C1)c2ccc(F)cc2)c3ccccn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14722077	CN1CCN(CCCNC(=O)\C(=C/c2oc(cc2)c3cccnc3Cl)\NC(=O)c4ccccc4C)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14722144	COc1cccc(c1)C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c4ccncc4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
14722569	Cc1cc(C)c2nc(O)c(CN(Cc3occc3)C(=O)c4cccs4)cc2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14722656	Cc1ccc2nc(N3CCN(CC3)S(=O)(=O)c4ccc5OCCOc5c4)c(cc2c1)C#N	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14722890	Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14723143	OC(=O)c1ccc(cc1)S(=O)(=O)N2CCC(CC2)NC(=O)Cc3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14723188	CCCC(=O)Nc1nc(cs1)c2ccc3N(CCc3c2)S(=O)(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14723193	COc1cccc(C(C#N)N2N=C(C)CC2(C)C)c1O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14723197	CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCC2CCCO2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14723408	CCOC(=O)Cc1cc(O)n2nc(C)c(C#N)c2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14723683	Cc1ccccc1C(N(Cc2occc2)C(=O)c3ccccn3)C(=O)NCc4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14723737	COc1ccc(cc1)c2cc(n3nc(C(=O)NCc4occc4)c(Cl)c3n2)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14723744	Cc1cc(SCC(=O)c2ccccc2)nc(SCC(=O)c3ccccc3)n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14723880	CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc3nc(C)cs3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14723958	OCCNc1nc2ccccc2[nH]1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14723964	CCCc1noc2CCC\C(=N/O)\c12	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14724035	CCOP(=O)(OCC)C(NC(=O)C)C(Cl)(Cl)Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14724112	CCOc1nc(NC(C)C)nc(NC(C)C)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14724121	CCOC(=O)c1c(NC(=O)C)sc2c(OC)cccc12	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14724126	CCOC(=O)CNc1c(nc2ccc(Cl)cn12)c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14724135	CC(Sc1nc(cc(n1)C(F)(F)F)c2ccccc2)C(=O)N3CCCCC3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14724899	[O-][N+](=O)c1cc(\C=N\NC(=O)c2ccccn2)ccc1Sc3nc4ccccc4s3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14725994	CCCn1nnc(NC(=O)c2cccc(Cl)c2)n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14726046	CC(=O)NC1(CCN(CC1)C(=O)Nc2ccc(F)cc2F)c3ccc(F)cc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14726090	COc1ccccc1C(N2CCCc3ccccc23)c4nnnn4C(C)(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14726095	CCN1CCN(CC1)c2ccc(NC(=O)CC)cc2Cl	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
14726104	CN(C(=O)c1ccccn1)c2nnc(C)s2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14726117	CC(C)C(=O)Nc1ccc(NC(=O)c2cccnc2)cn1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14726123	CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c3occc3	non-inhibitor	inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
14726293	Cc1cccc(N2CCN(CC(=O)Nc3ccc(cc3)n4cnnn4)CC2)c1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14726321	Cc1cc(C2C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C#N)c(C)s1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14726747	CCN(CC)c1ccc2C=C(C(=O)C)C(=O)Oc2c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14727114	CC(C)CC(=O)Nc1ccc2c(oc3ccccc23)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14727155	COC(=O)c1ccc2ccn(CC(=O)NC3CCCCC3)c2c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14727179	O=C(N1CCN(CC1)c2nc3ccccc3s2)c4cc5sccc5n4Cc6ccccc6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14727209	Cc1oc(cc1C(=O)Nc2ccc3ccccc3c2)c4ccccc4	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14727223	Clc1ccc(c(Cl)c1)c2onc(c2)C(=O)NCc3ccc4OCOc4c3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14727254	CCn1nccc1C(=O)Nc2nc3ccccc3n2CCN4CCCCC4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
14727262	O=C(Nc1ncc(Cc2ccccc2)s1)C3COc4ccccc4O3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14727273	COC(=O)c1ccc(NC(=O)c2cc3sccc3n2C)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14727285	COC(=O)c1cc2c(ccn2c3ccc(F)cc3)n1CC(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14729727	CC1CN(CC(C)O1)C2CCN(CC2)C(=O)c3cccc(Cl)c3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14730036	CSc1nsc(\C=C\Nc2ccc(Cl)cc2)c1C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14730052	OC(=O)C1=NN(C=CC1=O)c2ccccc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14730215	COC(=O)c1ccccc1NC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)C4CC4	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
14730327	Cc1ccc(\C=C\C2=NN(Cc3ccc(Cl)cc3Cl)C(=O)C=C2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14730359	Cc1ccn2cc(CSc3ccccc3N)nc2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
14730501	CCN1C(=O)CC(N2CCN(CC(=O)NC(C)C)CC2)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14730678	CC1=Nc2sc3COC(C)(C)Cc3c2C4=NC(=O)C(=NN14)C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14730896	CN(C)c1ccc(\C=C/2\C(=O)N(N=C2N3CCOCC3)c4ccc(cc4)[N+](=O)[O-])cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14731240	CCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14731569	CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3cccnc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14732083	Cc1ccc(cc1)n2nc3ccc(NC(=O)c4ccc5OCOc5c4)cc3n2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14732323	CCOc1ccc(cc1)C2C(=C(N)OC3=C2C(=O)Oc4ccccc34)C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14732472	CC(C)OC(=O)c1c(C)c(sc1N)C(=O)C	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14732607	C1CN(CCN1\N=C\C=C\c2occc2)c3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14732844	Cc1ccc(cc1)C(N2CCN(CC2)C(=O)c3occc3)C(=O)NC4CCCCC4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14732917	Clc1ccccc1NC(=O)c2cc[nH]n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14733848	Cc1ccc(NC(=O)CCSc2nnc3ccccn23)cc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14733929	COc1ccc(cc1OC)S(=O)(=O)N(CC(=O)NCC2CCCO2)c3ccc(F)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14733934	Brc1ccc(cc1)S(=O)(=O)NCC(=O)N2CCOCC2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14734086	CC(CNC(=O)c1cc(nc2ccccc12)c3ccccn3)CN4CCC(C)CC4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
14734278	O=C(CCN1C(=S)Nc2ccccc2C1=O)NCCCN3CCOCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14734425	CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2CC)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14734434	CCCCOC(=O)Nc1cccc(c1)C(=O)OCC	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14734624	COC(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14734775	CCn1c(nc2ccccc12)c3nonc3NC(=O)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14734880	COc1ccc(cc1COc2ccc(cc2)[N+](=O)[O-])C3Nc4ccccc4C(=O)N3Cc5occc5	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
14734938	COc1ccc(cc1C)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14734948	[O-][N+]1=C(C(=O)N(OCc2ccccn2)c3ccccc13)c4ccc(Cl)cc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14734991	COC(=O)N(C)c1ccccc1C(=O)N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14735006	CC(=O)Nc1cccc(c1)N2C(=O)CCC2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14735329	Cc1ccccc1C(=O)N2CCc3ccccc3C2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14735330	CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3occc3)cc2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14735459	OC1(N(C(=O)Nc2ccccc12)c3ccc(Cl)c(Cl)c3)C(=O)NCc4ccc5OCOc5c4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
14735493	COc1cc(cc(OC)c1OC)C(=O)Nc2nc3ccc4nc(C)sc4c3s2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14735496	CC(C)OC(=O)c1cccc(n1)C(=O)Oc2ccc(Br)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14735504	Brc1ccc2cc(OC(=O)c3cccnc3)ccc2c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14735678	Cc1ccc(NC(=O)\C(=C\c2cccc(c2)[N+](=O)[O-])\NC(=O)C3CCCCC3)c(C)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14735802	C1N2CN3CN1CC(C3)(C2)\N=C\c4cccs4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14735875	COc1ccc(cc1)N2CCN(CC2)c3nc(Nc4ccc(F)cc4)nc(OC)n3	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14736977	OCCN(Cc1ccccc1)Cc2cccc(Cl)c2Cl	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14737568	CCCCNC(=O)CSC1=Nc2cc(OC)c(OC)cc2C(=O)N1Cc3ccc(OC)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14738125	CCCCC\C(=N/O)\c1c[nH]c2ccccc12	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14738161	CCOc1ccc(NC(=O)N2CCC(C2)c3ccc(C)cc3)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14738163	CN(CC1CCCO1)C2CCN(CC2)\C(=N\c3cccc(C)c3C)\S	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14738370	CN(CCCNC(=O)C1CCC(=O)N1Cc2ccccc2Cl)c3ccccc3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
14738522	CCOC(=O)c1c2CCCCCc2sc1NC(=O)c3c(C)onc3C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14738524	Cc1oc(cc1)C(=O)N2CCN(CC2)c3ncccn3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14738639	CCO\C(=C(\C(=N)NCCCO)/C(=O)c1ccccc1)\O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14739117	CCOc1ccc(cc1)N2CC(=O)N(CC2=O)c3ccc(OCC)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14739382	C(Cc1onc(n1)c2ccccc2)c3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14739753	CCC(C)NS(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14739939	CCOC(=O)CC1=C(C(=O)OCC)C2(C(=O)N1CC(=O)OC)C(=C(N)Oc3ccccc23)C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14739976	CSc1nsc(SCc2ccc(Cl)cc2)n1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14740003	CC(NC(=O)c1ccccc1F)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14740135	O=C(Nc1nnc(s1)C2CC2)c3ccc(cc3)S(=O)(=O)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14740234	CCOC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14740488	Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCN(CC2)c3ccc(F)cc3)C4CCCCC4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14740633	Cc1nc(nc(N2CCN(CC2)c3ccccc3)c1[N+](=O)[O-])N4CCOCC4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14740690	COc1ccccc1Oc2ccc3C(=O)N(C(=O)c3c2)c4ccc(C)cc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14740749	OC(=O)c1cnc2cc(ccc2c1O)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14740759	CCOC(=O)c1ccccc1OCc2cc(\C=N\n3cnnc3)ccc2OC	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14740781	CCN1C(=O)Nc2ccccc2C1=O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14740889	Clc1cccc(NC(=O)N2CCN3C(=O)c4ccccc4C23c5ccccc5)c1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14740954	CC(CC(=O)O)CC(=O)Nc1ccc(cc1)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14740962	CN1N=C(c2ccc(N3CCOCC3)c(NS(=O)(=O)c4ccc(Cl)cc4)c2)c5ccccc5C1=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14740971	CCCn1c(Sc2nc3N(C)C(=O)NC(=O)c3n2CCC)nc4N(C)C(=O)NC(=O)c14	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14740975	COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN3CCCc4ccccc34	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14740976	Cc1ccc2[nH]c3c(ncnc3c2c1)N4CCc5ccccc5C4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14740979	CC1=C(C(=O)N2CCCc3ccccc23)C(=CC(=O)O1)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14741133	CN1c2ccccc2C(C)(C)C13Oc4cc(N5CCOCC5)c6ccccc6c4N=C3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14741138	CCCCCCCC(=O)NNC(=O)CCC(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14741324	Cc1nn2c(cc(nc2c1c3ccc(Cl)cc3)C(C)(C)C)N4CCN(CC4)C(=O)c5occc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14741379	Cc1ccc(cc1)N2C(=O)c3c4CC(C)(C)SCc4sc3N=C2SCC(=O)NCc5occc5	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
14741405	CCOc1cccc(NC(=O)CSc2nc(C)c3CCCCc3c2C#N)c1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14741448	CC(C)OC(=O)C(CC(=O)O)N1CCOCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14741544	CCCCCn1cc[n+](c1)c2nc3ccccc3nc2[N-]S(=O)(=O)c4ccc(C)cc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14741554	OC(=O)C1CCC(CNC(=O)OCc2ccccc2)CC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14741575	Cc1nc(Oc2ccc(Cl)cc2)c3oc4ccccc4c3n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14741583	COc1cccc(\C=C\2/S\C(=C(\C#N)/C(=O)N3CCOCC3)\N(C2=O)c4ccccc4)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14741619	CC(=O)C1=C(CC2C1C2(C)C)NC(=O)c3ccc(F)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14741628	Cc1nc(O)c(C#N)c2CC(C)(C)SCc12	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14741641	Oc1ncc(NC(=O)CCCCCCCCC=C)c(O)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14741693	COc1cc(cc(OC)c1OC)C2C(=C(N)Oc3cc(O)ccc23)C#N	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14741776	CC(C)CCC1(CN2CCCC2=O)C(=O)NC(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14741796	CCN1C(=O)N(C)c2nc3SCCn3c2C1=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14741865	CC1=C(C(=O)N2CCCCC2)C(=CC(=O)O1)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14741870	CCN1C(=CC(=O)N=C1SCC(=O)N2CCCCC2)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14741962	CC1(C)SC(=S)N(Cc2ccc3OCOc3c2)C1N(O)C(=O)NC4CCCCC4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
14741964	CNC(=O)\C(=C\1/S\C(=C/C(=O)OC)\C(=O)N1c2ccccc2)\C#N	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14742052	CC(=O)Nc1nonc1NC(=O)c2ccc(cc2)C(C)(C)C	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14742091	Brc1ccc(cc1)c2oc(nn2)c3cccc(Br)c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14742110	CCc1nc(SCC(=O)NCCc2ccccc2)c3oc4ccccc4c3n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14742138	Brc1ccc(cc1)N2C=Nc3scc(c4cccs4)c3C2=O	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14742143	O=C(C1=Nc2ccccc2N(CCCN3C(=O)C(=Nc4ccccc34)C(=O)c5ccccc5)C1=O)c6ccccc6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14742173	CC(C)NC(=O)\C(=N/O)\c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14742251	Clc1ccc2Oc3ncnc(NCc4ccccc4)c3N=Cc2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14742252	CCCCCCCCN1C(=O)N(C)C(N(O)C(=O)NC)C1(C)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14742322	O=S1(=O)C=C(Oc2ccc3ccccc3c2)c4ccccc14	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14742379	CCOC(=O)C1=C(N)N2C(=O)\C(=C\c3ccccc3)\SC2=C(C1c4ccccc4)C(=O)OCC	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14742426	Oc1ccc(Oc2nc(nc(n2)N3CCOCC3)N4CCOCC4)nn1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14742444	CCOC(=O)C1=C(CSc2nc(ccc2C#N)c3ccccc3)OC(=C(C#N)C1c4ccc(OC)cc4)N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14742461	CC(=O)N(\N=C\1/Sc2ccccc2C1=O)c3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14742469	CCC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14742908	CC1CCc2cc(F)ccc2N1CC(=O)N3CCc4[nH]c5ccc(C)cc5c4C3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14743075	CC(C)(C)c1cc(\C=N\n2cnnc2)cc(c1O)C(C)(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14743098	CC1=NC(=O)C=C(N1c2ccc(C)cc2)c3ccccc3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14743145	Cc1ccnn1CC(=O)N\N=C\c2occc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14743146	O=C(CSc1nc2ccccc2s1)Nc3nccs3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
14743312	CC(=O)NC1(NC(=O)N(C2CCCCC2)C1=O)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14743315	COc1ccc(cc1)C(=O)NC2(C(=O)NC3=C2C(=O)NC(=O)N3CCc4ccc(OC)c(OC)c4)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14743317	COC(=O)c1cc(OC)c(OC)cc1\N=C(/S)\N2CCCCC2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14743378	Cc1ccc(cc1)C(=O)N2CCN(CC2)C3C(NS(=O)(=O)c4ccccc4)c5cccc6cccc3c56	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
14743412	Cc1ccc2nc(Nc3nc(O)cc(n3)c4ccccc4)nc(C)c2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14743630	CCOc1ccccc1n2c([S-])c(C(=O)Nc3ccc(OC)cc3)[n+]4cc(C)ccc24	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14743835	Cc1ccc2N3C(=O)NC(N=C3Sc2c1)(c4ccccc4)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14744008	COc1ccc(NC(=O)COC(=O)Cn2c(C)nc3ccccc23)cc1OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14744040	Cc1nnc(SCC(=O)N2CC(=O)Nc3ccccc23)n1Cc4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14744320	Cc1cc(C(=O)CSc2oc(nn2)c3ccccc3)c(C)n1CC4COc5ccccc5O4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14744383	COc1ccc(CCn2c(C)cc(C(=O)CSc3nc(N)cc(O)n3)c2C)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14744397	O=C(Nc1nc2CCN(Cc3ccccc3)Cc2s1)c4cccc(c4)S(=O)(=O)N5CCc6ccccc56	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14744435	COc1ccc(OC)c(c1)n2c(S)nnc2c3ccc(C)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14744493	Cc1cc(O)nc(SCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCOCC3)n1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14744579	Cc1ccc2cc(C(=O)O)c(C)nc2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14744590	Cc1cnc(NC(=O)CCCc2nc3ccccc3s2)s1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14744613	Cc1onc(C)c1COc2ccc(cc2)C(=O)NCC3CCCO3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14744639	CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N3CCOCC3)n2c4ccccc4OC	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14744655	Cc1cc(C(=O)CSc2nnc(c3ccc(Cl)cc3)n2C)c(C)n1CC4CCCO4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14744698	CCN(CC(=O)NC1CCS(=O)(=O)C1)c2ccc(cc2[N+](=O)[O-])S(=O)(=O)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14744776	Cc1nc(NS(=O)(=O)c2ccccc2C)c3c4CCCc4sc3n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14744854	Cc1ccccc1NC(=O)CSc2nnc(c3ccccc3)n2c4ccccc4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
14744858	CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccn2)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14744969	CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(cc2)C#N)c1C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14745001	NNC(=O)c1cc2CCCCCCc2s1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14745050	OC(=O)c1cnc(S)n1c2ccc(F)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14745067	CCn1c(SCC(=O)NC2CCCc3ccccc23)nnc1c4cccs4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14745092	O=C(NCc1ccccc1)c2ccc(cc2)S(=O)(=O)N3CCCc4ccccc34	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
14745128	COc1ccc(cc1)n2cnnc2SCC(=O)Nc3ccc(cc3)N4CCOCC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14745178	CC1=CC=CN2C(=O)C(=C(Nc3ccc(SC(F)F)cc3)N=C12)\C=N\Cc4occc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14745216	CCn1c(C)nc2cc(ccc12)S(=O)(=O)C(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14745235	CCCCN1C(=Nc2cc(ccc2C1=O)C(=O)OC)SC(C)C(=O)N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14745269	CC1CN(CC(C)O1)C(=O)CN2C(=O)NC3(CCCCCC3)C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14745286	CCOc1ncccc1C(=O)OCC(=O)Nc2cc(C)ccc2C	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14745293	Clc1ccc(cc1)c2oc(NC(=O)Nc3ccccc3Cl)nn2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14745303	CC(=N)\C(=C(/O)\CSc1oc(COc2cc(C)ccc2C)nn1)\C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14745324	CCCCCN1CC(=O)C(=C1N)c2nc(cs2)c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14745386	CCN(CC)C(=O)COc1ccc(cc1)S(=O)(=O)N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14745391	Cc1ccc(NC(=O)COc2ccc(cc2)S(=O)(=O)N3CCOCC3)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14745477	Clc1ccc(Br)cc1C(=O)ONC(=O)c2cccs2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14745717	CCc1cccc(CC)c1NC(=O)CN2CC(C)S/C/2=N\C3CCCCC3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
14745830	CCC(CC)c1nnc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCc4ccccc34)s1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14745872	Cc1ccnc2nc(nn12)C(=O)OCC(=O)Nc3ccc4OC(F)(F)Oc4c3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14745942	CC1CCN(CCOc2cc(Cl)ccc2Cl)CC1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
14745963	Fc1ccccc1n2c(SCC3=CC(=O)N4C=CSC4=N3)nnc2c5cccnc5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
14745968	Clc1ccc(cn1)C(=O)OCC(=O)N2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
14745990	COc1ccc2\C(=C\NC3=C(C)N(C)N(C3=O)c4ccccc4)\C(=O)N(Cc5occc5)C(=O)c2c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
14746013	CCOC(=O)C1CCN(CC1)C(=O)c2cccnc2Cl	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
14746590	Cc1cc(C)n2nc(SCC3=CC(=O)Oc4ccc5ccccc5c34)nc2n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
16952805	COCCn1c(Cc2ccccc2)nnc1SCc3nc(O)c4ccccc4n3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
16953744	CC1=C(C(=O)c2ccc(O)c(C)c2O1)c3ccc4ccccc4n3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17384948	C[C@H]([C@@H]1C[C@]1(C)[C@@H](NS(=O)(=O)c2c(C)nn(C)c2Cl)c3ccccc3)C(=O)Nc4ccc5ccccc5c4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17384997	Nc1ccccc1C#Cc2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17384998	COc1ccc(NC(=O)CCCCC#Cc2ccccc2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17385000	CCOC(=O)N(CC[C@H]1C[C@H]1[C@H](NP(=O)(c2ccccc2)c3ccccc3)C4(CC(=C)c5ccccc5)CC4)S(=O)(=O)c6ccc(C)cc6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17385019	CCCC[C@H]1C[C@@H]1[C@@H]2N(C[C@](O)(CC23CC3)c4ccccc4)P(=O)(c5ccccc5)c6ccccc6	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
17385723	CCC(=O)NC(=S)Nc1ccc(cc1)S(=O)(=O)NC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17385805	Cc1ccc(cc1)S(=O)(=O)NC2=NC(=O)\C(=C\c3cccnc3)\S2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17385813	O\C(=C(\C#N)/c1nc(cs1)c2ccc(Cl)cc2)\CN3CCCCC3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17385997	Cc1ccccc1OCC(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)NC3CCCCC3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17386006	COc1ccc(cc1C(=O)NCCCN2CCN(CC2)c3ccc(C)cc3)S(=O)(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17387445	COc1ccccc1OC(C)c2nnc(SCC(=O)NC3=C(C)N(C)N(C3=O)c4ccccc4)n2c5ccccc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17387465	Cc1occc1C(=O)NNC(=O)Cc2ccccc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17387497	Cc1ccc(cc1)n2nnnc2c3cnc4ccc(Cl)cc4c3c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17387515	Cc1ccc(s1)c2cc(C(=O)NCc3occc3)c4ccccc4n2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17387522	COC(=O)C(NNc1ccccc1)(NC(=O)c2ccccc2F)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17387536	COc1cc(cc(OC)c1OC)c2cc(nc(SCC(=O)Nc3nccs3)c2C#N)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17387564	CC(=O)N(\N=C\c1cccc(C)c1)c2nc(cs2)c3ccc(Br)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17387565	Brc1ccc(cc1)S(=O)(=O)c2cc(OC(=O)c3occc3)ccc2OC(=O)c4occc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17387566	CCn1nc(C(=O)Nc2ccccc2C)c(Cl)c1Cl	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17387580	COc1ccc(cc1Br)C(=O)NC(=S)NC(C)C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17387610	O=C1c2ccccc2CCCC13N=NCC3c4cccc5ccccc45	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17387641	[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)NCc2cn(nc2c3ccccc3)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17387657	O=C(N\N=C\C=C\c1ccccc1)c2oc3ccc4ccccc4c3c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17387666	O=C1C(Cc2ccccc2)C(N1c3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17387667	CCOC(=O)C1=NNC2(C1C(=O)N(C2=O)c3cc(C)cc(C)c3)c4ccc(Cl)cc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17387752	CN1\C(=N\C(=O)c2occc2)\SC(=C1c3ccc(F)cc3)C	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17387760	COc1nn(cc1[N+](=O)[O-])C(C)C(=O)N\N=C\c2ccc(O)cc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17387771	COc1ccccc1CNC(=O)C\C(=N\NC(=O)Cc2ccccc2)\C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17387780	COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c2cc(nc3ccccc23)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17387784	CCN1C=C(C(=O)N\N=C(/C)\c2ccc(F)cc2)C(=O)c3cc(F)c(cc13)N4CCCC4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17387785	CCOC(=O)c1c(NC(=O)c2c(C)onc2c3ccccc3)scc1c4cccc(C)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17387786	CC(C)c1ccc(\C=C\C(=O)Nc2sc(C)c(C)c2C#N)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17387815	Cc1ccc(NC(=O)c2ccc(CSc3nnc(c4ccncc4)n3C)cc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17387933	CCOc1ccc(cc1)N2C(=O)CC(Sc3nc(cc(c3C#N)C(F)(F)F)c4cccs4)C2=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17387942	Cn1nnnc1SCC(=O)Nc2ccccc2[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17387943	Cn1cc(c(n1)C(=O)Nc2ccc(Br)cn2)[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17387965	CCC(=O)Nc1ccc(cc1)C(=O)NNC(=O)c2cccs2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17387984	Cc1ccc(cc1)C(=O)NN2CCOCC2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
17401140	COc1ccc(\C=C\C(=O)NCc2c(C)nn(C)c2C)cc1COc3ccc(Br)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17401156	CC(=O)C(Sc1nnc(c2ccccc2)n1c3ccccc3)(N=Nc4ccccc4)C(=O)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401161	Cc1cccc(NC(=S)NC(=O)c2cc(nc3ccccc23)c4ccccc4)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401184	CCN1C(=S)N(CC(=O)Nc2ccc(OC)cc2)N=C1c3ccccc3Cl	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17401190	Cc1ccc(NC(=O)Nc2nc(cs2)c3ccc(C)s3)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401211	Cc1ccc(\C=C/2\NC(=O)N(Cc3ccccc3)C2=O)s1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17401215	[O-][N+](=O)c1ccc(Cl)c(c1)c2oc(\C=N\c3c(nc4ccccn34)c5occc5)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17401216	CCCC(=O)Nc1sc(C)c(c2ccc(cc2)C(C)CC)c1C#N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17401265	Brc1oc(\C=C/2\S\C(=N/c3ccccc3)\N(C2=O)c4ccccc4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401319	COC(=O)C1(O)CC(=NN1C(=O)c2ccc(Cl)cc2)C(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401329	CCCCSc1nc(C)cc(\N=C(/S)\Nc2ccc(OC)cc2)n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17401333	COc1ccc(cc1)C(=O)n2c(SC)nc3cc4OCCOc4cc23	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401357	Clc1ccc(CSc2nnc(NC(=O)C3COc4ccccc4O3)s2)c(Cl)c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17401391	CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2C)c1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17401400	CCOC(=O)CSC1=NC(=O)\C(=C/c2ccc(Cl)cc2)\S1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401402	Cc1ccc(cc1)c2cccc(OC(=O)c3ccccc3F)c2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401425	O=C1N(C(=O)c2ccc3CCc4ccc1c2c34)c5ccc6ccccc6c5	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401482	CCn1c(S)nnc1CCNC(=O)c2ccccc2Cl	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17401531	COc1cccc(c1)c2[nH]nc3OC(=C(C#N)C(c4ccsc4)c23)N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17401541	COc1ccc(C)cc1NC(=O)CCC(=O)Nc2nnc(s2)C(F)(F)F	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17401711	Nc1nc(NCc2ccccc2)nc(Nc3cccc(F)c3)c1[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17401814	CN1CCN(CC1)c2ccc(c(N\N=C\3/CN4CCC3CC4)c2)[N+](=O)[O-]	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17401849	CCCNC(=O)CN1C=Nc2sc(C(=O)Nc3ccc4OCOc4c3)c(C)c2C1=O	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17401890	Cc1ccccc1OC\C(=C(/C#N)\c2nc3ccccc3[nH]2)\O	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17401892	COc1cc(Cl)c(C)cc1NC(=O)CNC(=O)CN2C=Nc3ccccc3C2=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17401953	C\C(=N/Nc1nnc(C)c(O)n1)\C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17401989	CSc1nc2NC(=C(C(c3cccc(F)c3)n2n1)C(=O)Nc4ccc(C)cc4C)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17402007	CC1=CC(=O)Oc2cc(NC(=O)CCC(=O)O)ccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402032	COC(=O)C1=CN(NC(=O)C2CCC(CC2)C(C)(C)C)C(=O)c3ccccc13	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402038	CCC(C)NC(=O)C1C(N(C)C(=O)c2cc(OC)c(OC)cc12)c3cccs3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17402077	CCOc1cc(\C=C/2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17402104	C\C(=N/NC1=NC(=O)CC(S1)C(=O)O)\c2cccs2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402118	CCOC(=O)CSc1n[nH]c(NC(=O)c2cccc(c2)C(F)(F)F)n1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402138	Cc1nc(Cl)c(cc1c2ccccc2)C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402150	Cc1nc(Sc2ccccc2)c(cc1c3ccccc3)C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402172	Cc1cc2c(ncn2Cc3ccccc3)c(c1C)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402235	COc1ccc(cc1)c2cc(CNC(=O)C)on2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402238	CCOC(=O)c1cnc(nc1Oc2ccc(Cl)c(Cl)c2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402244	Clc1cccc(NC(=O)c2snnc2c3ccccc3)c1Cl	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17402254	Cc1cc(C)cc(Oc2nn[nH]n2)c1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402265	[O-][N+](=O)c1cc(\C=N\OC(=O)c2cccc(Cl)c2)ccc1N3CCCCC3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402297	COc1ccc(Sc2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17402307	CC(=O)c1cc(C#N)c(Oc2ccc(F)cc2)nc1C	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402336	Cc1ccc(NC(=O)c2c(Cl)n(C)nc2C(F)(F)F)cc1C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17402346	COc1ccc(cc1)\C(=C\c2c(nc3c(C)cccn23)c4ccc(Cl)cc4)\C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17402372	Cn1nc(c2cc(sc12)c3oc(nn3)C(C)(C)C)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402387	Clc1ccc(cc1)c2ccnc(Oc3cc(Cl)ccc3Cl)n2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402419	Cc1ccc(Sc2cc(nc(n2)c3ccccc3)N4CCOCC4)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402462	CCOC(=O)c1cnn(c2nc(cs2)c3cccc(F)c3)c1C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402490	Cc1cc(Nc2ccc(Cl)cc2)nc(N)n1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17402499	C[C@H](NC(=O)Cn1cncn1)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402574	CC(C)N1C(=O)C2=C(OC(=CC2=O)O)c3ccccc13	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17402575	Cn1nc(c2ccccc2)c(C(=O)Nc3ccc(Cl)cc3)c1Cl	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402684	Fc1ccc(cc1)C(=O)Nc2ccc(\C=C\c3oc4ccccc4n3)cc2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
17402702	Cc1cc(OC(=O)c2cc(F)c(F)cc2Cl)nc(C)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402704	N#Cc1c(Oc2ccccc2)nccc1c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402724	Cc1ccc2SCC\C(=N/OC(=O)c3ccc(F)cc3)\c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402755	COc1ccc(CNC(=O)\C=C\c2ccc(OCCCF)cc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17402758	Cc1cccn2c(\C=N\OCc3ccc(F)cc3)c(nc12)c4ccc(Cl)cc4	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402779	Cc1ccc(Oc2nnc(cc2C#N)c3ccccc3)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402791	FC(F)(F)c1cccc(c1)c2nc3c(C#N)c(ccn3n2)c4ccc5OCOc5c4	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17402904	Fc1ccc(cc1)c2ccc(C#N)c(Oc3ccc(Cl)c(Cl)c3)n2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402907	COC(Cc1nnc(S)n1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402932	CC(C)Nc1cc(nc(n1)c2ccccn2)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17402938	Clc1ccc2N(CCSc2c1)C(=O)Nc3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402961	Cn1nc(c(\C=N\OCc2c(Cl)cccc2Cl)c1Cl)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17402965	Fc1ccc(Sc2nc(ccc2C#N)c3ccc(F)cc3)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17403168	CCc1sc(cc1[N+](=O)[O-])c2c3CCCCCCc3nc(N)c2C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17403172	COc1ccc2NC(C)(C)C3=C(C(=S)N(S3)c4ccc(OC)c(OC)c4)c2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17403188	O=C(NNC(=S)NC(=O)c1cccnc1)c2ccccc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17403212	COc1ccc(cc1OC)C(=O)NNC(=O)Cc2ccc(cc2)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17403221	O=C1N(CCSC(=S)N2CCOCC2)C(=O)c3ccccc13	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17403231	COc1ccc(cc1)C(=O)NNC(=S)NC(=O)c2occc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17403234	CCCc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)N=C4C2=C(O)c5ccccc45	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17403319	Brc1cccc(c1)C(=O)N\C(=C/c2cccnc2)\C(=O)N3CCOCC3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17403322	CCOc1cc(\C=N\NC(=O)Cc2ccc(cc2[N+](=O)[O-])C(F)(F)F)c(Br)cc1OC	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17403337	COc1ccc(cc1)C(N(C(=O)c2snc(c2N)c3ccc(F)cc3)c4ccccc4)C(=O)NC5CCCC5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17403378	CC(=O)Nc1ccc(NC(=O)C\C(=N\NC(=O)C(=O)N2CCCC2)\C)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17403420	Nc1ccc(Oc2ccc3nc(c4ccccc4)c(nc3c2)c5ccc(cc5)[N+](=O)[O-])cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17403427	CCOC(=O)CN1C(=O)c2ccccc2N=C1c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17403440	[O-][N+](=O)c1cn(CC(=O)NCc2ccc(F)cc2)cn1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17403449	Cc1sc(N\N=C\c2cccnc2)nc1c3ccccc3	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17403460	COc1ccc(CNC(=O)C(N(Cc2cccs2)C(=O)c3ccc4OCCOc4c3)c5ccc(C)cc5)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17403646	COc1ccc(cc1)n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17406579	Clc1cc(NC(=S)NC(=O)c2ccc3OCCOc3c2)ccc1N4CCCCC4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406592	CCOCC(=O)Nc1cc(ccc1Oc2cccc(Br)c2)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406600	Fc1ccc(c(F)c1)c2[nH]ncc2c3nnnn3c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17406614	[O-][N+](=O)c1ccc(N\N=C\c2cccn2c3ccccc3)nc1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17406647	CC(C)c1nnc(c2ccc(Cl)cc2)c(n1)N(C)C	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406664	Clc1ccccc1OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406678	CC\N=C(/S)\NNC(=O)c1cc(C)on1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406708	CCCCSc1ccc2nc(cn2c1)c3ccc(cc3)C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406733	COc1ccc(CC(=O)N2CCN(CC2)c3ccc(cc3)C4=NNC(=O)CC4C)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17406755	Cc1cccc(Sc2c(ncn2C)[N+](=O)[O-])n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17406764	CCn1ncc(\C=C\C(=O)NCc2cn(C)nc2C)c1C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17406781	COc1ccc(\C=C\2/OC(=O)c3c(OC)cccc23)cc1OC	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17406801	Cn1ncc(c1C(=O)N2CCOCC2)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17406803	CCN1\C(=N\c2ccc(C)cc2)\S\C(=C\c3c[nH]c4ccccc34)\C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406816	CN1C(=CC(=CC1=O)OC(=O)c2ccccc2Cl)C	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17406838	C=CCN(CC=C)C(=S)Nc1ccccc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17406843	Cc1ccc(cc1[N+](=O)[O-])C(=O)N\N=C\c2ccc[nH]2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17406863	CC(=O)N1N=C(OC1c2ccc(Cl)cc2Cl)c3cccc(c3)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406880	Brc1ccc(cc1)C(=O)N\N=C\c2ccc3cccc(OCc4ccccc4)c3n2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406893	CC(C)Cn1c(nc(c1S(=O)(=O)c2ccc(F)cc2)[N+](=O)[O-])C(C)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17406932	COc1cccc2cc3C(=O)Oc4ccccc4c3nc12	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406943	O=C(NNC(=S)Nc1ccccc1)C2CC2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17406952	CCOc1cc(ccc1OCc2ccccc2Cl)C3NN=C(S3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406956	CCc1ccc(OCC(=O)NC(=S)Nc2ccc(F)cc2)c(Br)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17406959	Cc1ccc(\C=C\c2oc(nn2)c3ccc(C)cc3)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17406991	COc1ccc(NC2=NC(=S)N(c3ccc(C)cc3)C24CCCCC4)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17407001	NC(=O)[C@H](Cc1cc2ccccc2s1)NC(=O)[C@@H]3CC4(CN3C(=O)\C=C\c5c(F)cccc5Cl)CC(=NO4)c6cccc(NC(=O)[C@@H]7CCC(=O)N7)c6	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17407031	Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17407038	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17407074	O=C(CSc1nnc2c3ccccc3c4ccccc4c2n1)Nc5ccccc5	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17407092	COc1cc(\C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])ccc1OCc3ccc(C)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17407103	COc1ccc(cc1)C(=O)COC(=O)c2ccc(NC(=O)c3ccccc3)cc2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17407132	Cc1nn(C)c(C(=O)N\N=C(/S)\Nc2ccc(Cl)cc2)c1[N+](=O)[O-]	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17407204	CC(=O)C1=CN(CCCCCCCCCCN2C=C(C(=O)C)C(=O)NC2=O)C(=O)NC1=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17407215	COc1cccc(\C=N\N2N=Nc3c(cnn3c4ccccc4)C2=O)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17407225	CN1C(=O)C(=C(O)c2ccc(Cl)cc12)C(=O)c3nn[nH]n3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17407260	CCOCC(=O)Nc1cc(ccc1Cl)C(=O)Nc2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17407358	Cc1ccc(cc1NC(=O)c2sc3ccccc3c2Cl)c4nc5ccccc5[nH]4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17407468	COCCn1nc2cc(ccc2c1OC)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17407471	Cc1ccc(cc1[N+](=O)[O-])c2oc(\C=N\N=C(/S)\Nc3ccccc3)cc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17407526	CCCCCCCCOC1OC(CO)C(O)C(O)C1NC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17407542	COc1ccc(CN(C(C(=O)NC2CCCC2)c3ccncc3)C(=O)Cc4cccs4)cc1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17407584	CCNc1nc(NCC)nc(n1)N(C)N	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17407603	CN(C)C(=O)CSc1oc(Cc2ccc(cc2)[N+](=O)[O-])nn1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17407654	OCC\N=C\1/CCCc2c1[nH]c3ccc(Br)cc23	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
17407666	COc1cc(cc(OC)c1OC)C(=O)Oc2ccccc2\C=N\NC(=O)c3ccc(C)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17407707	CC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C2COc3ccccc3O2	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17407765	Cc1cccc(c1)N(C(C(=O)NC2CCCC2)c3ccsc3)C(=O)Cc4cccs4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17407793	COc1cccc(c1)c2csc(n2)N3CCN(CC3)\C(=N\c4ccccc4)\S	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17407817	Cc1ccc(cc1)S(=O)(=O)CCc2nnc(NC(=O)COc3cccc(C)c3)s2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17407855	O=C(COc1cccc2ccccc12)N3c4ccccc4CCc5ccccc35	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17407886	CCOc1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(OCC)cc1NC(=O)CC(C)C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17407891	Cc1cc2cc(C=O)c(Cl)nc2cc1C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17407930	Cc1ccc(cc1)C(N(CC2CCCO2)C(=O)CNC(=O)c3cccs3)C(=O)NC4CCCCC4	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17407936	NNC(=O)CNC(c1ccccc1)c2cc(Br)ccc2NC(=O)c3ccccc3Br	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17407951	CC(C)C\N=C(/S)\NC1CC2CCC(C1)N2Cc3ccccc3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17407998	Cc1ccc(cc1)C(=O)N\C(=C\C=C\c2ccccc2)\C(=O)NCc3occc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408031	Clc1ccc(\C=C(\C(=O)c2ccccc2)/c3nc4ccccc4[nH]3)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408033	CCOc1ccc(NC(=O)c2oc(Br)cc2)c(c1)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408057	CCc1cc2cc(C)c(C)cc2nc1SCC(=O)NNC(=O)c3occc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17408069	COc1c(\C=N\Nc2nc(nc(n2)N3CCCCC3)N4CCCCC4)cccc1[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408086	COc1cccc(c1)N2C(=O)c3ccccc3N=C2SCC(=O)Nc4sc5CCCc5c4C(=O)N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408087	Cc1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408111	Fc1ccc2NC(C3CC=CC3c2c1)c4cc5OCOc5cc4Br	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408112	Cc1ccc(OCCNC(=O)\C=C\c2ccc(cc2)[N+](=O)[O-])cc1C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408146	Clc1c(sc2ccccc12)C(=O)Nc3cccc(c3)c4oc5cccnc5n4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408154	Cc1ccc2cc(C#N)c(SCC(=O)N3CCCc4ccccc34)nc2c1C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408164	NC(=O)C1(CCN(CC1)\C(=N\c2ccc(Cl)cc2)\S)N3CCCCC3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408170	[O-][N+](=O)c1cccnc1N2CCCCC2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408211	COc1ccc(OCc2oc(SCC(=O)N3c4ccccc4Sc5ccc(Cl)cc35)nn2)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408252	CC1(C)C2(CN3CC1(CN(C2)C34CCCC4)[N+](=O)[O-])[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408269	C\C(=C/c1ccccc1)\C=N\NC(=O)Cn2c(C)nc3ccccc23	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408372	COc1ccc(CCN(C)CCC(=O)Nc2c(C)cc(C)cc2C)cc1OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17408383	Cc1cc2nc([nH]c2cc1C)c3ccc(SCC(=O)N4CCc5ccccc45)nc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408410	COc1ccc(cc1OC)C(=O)N\C(=C\c2cccs2)\C(=O)NCCCn3ccnc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408434	COC(=O)c1cc(NC(=O)N2c3ccccc3Sc4ccccc24)cc(c1)C(=O)OC	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408466	Cc1cccc(c1)N2CCN(CC2)c3ccc(NC(=O)\C=C(\C(=O)O)/c4ccccc4)cc3	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408469	O=C(CCc1ccccc1)NNC(=O)c2occc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408473	C\N=C(/S)\NC1CC2CCCC(C1)N2CC(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
17408479	Cc1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17408548	O=C1Nc2ccccc2Nc3ncccc13	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408567	CC1(C)N(C(=O)CSC2=NCCS2)c3ccccc3C4=C1SSC4=S	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408588	Cc1ccc2oc(nc2c1)c3ccc(C)c(NC(=O)Cc4cccs4)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408602	CC(C)(C)c1nc(SCC(=O)Nc2ccc3OCCOc3c2)c4ccccc4n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408612	COc1ccc2sc3c(O)nc4ccccc4c3c2c1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408624	Clc1ccccc1\C=C\C(=O)NC(=S)Nc2ccccc2C(=O)NC3CCCCC3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408635	CCCCN1C(=Nc2ccccc2C1=O)SCC(=O)Nc3nccs3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408645	CC(C)(C)C1CCc2c(C1)scc2C(=O)N\N=C\c3cccs3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408677	CCN(CC)C(=O)Cn1cc(\C=C(/C#N)\C(=O)N2CCN(CC2)c3ccccc3)c4ccccc14	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408682	CCCC(O)(CCC)C(=O)NN1CCCCC1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408732	Fc1ccc(cc1)C(N(C(=O)Cc2ccsc2)c3ccc(F)cc3)C(=O)NC4CCCCC4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408772	COc1ccc2nc(C)cc(SCC(=O)Nc3c(C)cc(C)cc3C)c2c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408796	Nc1c(C#N)sc2nc(cc(c3ccc(Cl)cc3)c12)c4cccs4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408809	CCCC(=O)Nc1c(C)n[nH]c1C	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408821	CC1(C)CC2(CC(c3cccs3)c4cc(Cl)c(O)cc4O2)N=C(S)N1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408823	Cc1nc(SCC(=O)C2=Cc3ccccc3OC2=O)c(C#N)c(C)c1C(=O)Nc4ccccc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408838	N#Cc1c(SCc2oc(nn2)c3ccccc3)nc(cc1c4ccccc4)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408907	Clc1cccc(c1)C(=O)CSc2nc(ccc2C#N)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408914	FC(F)c1cc(C(F)F)n(CC(=O)N\N=C\c2ccc3OCOc3c2)n1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17408941	CC(=O)Nc1ccc(cc1)N2C(=O)CC(CC2=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17408952	Cc1cccc2c(SCC(=O)NCC3CCCO3)nc(nc12)c4ccc(F)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17408980	CCc1nnc(NC(=O)CSc2nc(nc3ccccc23)C4CCCCC4)s1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17408996	CCOC(=O)C1=C(OC(=C(C#N)C1c2ccc(Cl)s2)N)c3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409014	Brc1ccc(cc1)c2csc(NC(=S)NC(=O)c3cccnc3)n2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409017	Cc1c(\C=C\2/SC(=O)N(CC(=O)Nc3ccc4OCOc4c3)C2=O)c5ccccc5n1C	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17409027	FC(F)(F)c1ccc2Sc3ccccc3N(C(=O)CSc4nc5ccccc5s4)c2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409060	CCCC(CCC)C(=O)NNc1cc(O)c2C(=O)N(C)C(=O)N(C)c2n1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17409064	COc1ccc(cc1)N(C)C(=O)c2ccc3nc(c4ccccc4)c(nc3c2)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409072	COc1cccc(c1)C(CC(=O)Nc2cccc3ccccc23)NC(=O)c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409100	Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)Cn3nc(c(Cl)c3C)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17409114	Cc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17409115	Oc1ccccc1C(=O)N\N=C\c2cccc(OC3CSC3)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17409139	Cc1ccc(NC(=O)C(=O)NCc2oc(\C=C(\C#N)/C(=O)NCc3cccnc3)cc2)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409151	Cc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409161	O=C(CN(c1ccccc1)S(=O)(=O)c2ccccc2)NCCSc3nc4ccccc4s3	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17409187	COCCC\N=C(/S)\NC1CC2CCCC(C1)N2Cc3cccs3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17409196	COCC(=O)N(C)c1nnc(s1)c2ccc(cc2)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17409236	Oc1ccc(\C=N\NC(=O)c2oc(COc3cc(Cl)ccc3Cl)cc2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409247	CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c3c(C)c(C)sc3n1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409271	Cc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccc(C)c(C)c3)cc1C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17409273	CCOc1ccc(cc1[N+](=O)[O-])C(=O)Nc2cccc(c2)C3=Cc4ccccc4OC3=O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409303	C\C(=C\C1=Nc2ccccc2OC1=O)\O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409327	C\C(=N/NC(=O)CNC(=O)c1ccc2OCOc2c1)\C=C\c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	inhibitor	inhibitor	Validation
17409333	Cc1ccccc1S(=O)(=O)Oc2ccccc2C(=O)Oc3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409351	Cc1ccc(NC(=O)c2sccc2SCc3cccc(c3)C(F)(F)F)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409368	CC(C)CC(=O)O\N=C\1/C(=O)N(c2ccccc2)c3ccccc13	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409373	COc1ccc(Oc2nc3ccccc3nc2C(F)(F)F)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409435	Clc1ccc(cc1)C(=O)N2CCCC(=N2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409453	CSc1nc(Oc2ccc(F)cc2)c3ccccc3n1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409604	O=C(\C=C\c1ccc2ccccc2c1)c3cocc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409607	Clc1ccc(SCc2onc(c2)c3ccccc3)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409648	CC(=O)c1cccc(NC(=O)c2csc(n2)n3nc(C)cc3C(F)(F)F)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409754	Cc1ccc(cc1)C(=O)OCCc2c(C)nn(c2O)c3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409804	Cc1ccc(cc1)S(=O)(=O)n2ccc(n2)c3cccc(OCc4c(F)cccc4Cl)c3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409809	COC(=O)c1sc2ncccc2c1OCc3c(Cl)cccc3Cl	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409825	Clc1ccccc1CSc2oc(\C=C\c3ccccc3)nn2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409832	FC(F)(F)c1nnc(nc1Sc2ccccc2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409841	COc1ccc(cc1)N(Cc2c(Cl)n(C)nc2C(F)(F)F)S(=O)(=O)c3ccc(C)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17409884	COC(=O)c1sccc1c2oc(\C=N\OCc3c(Cl)cccc3Cl)cc2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17409901	Cc1ccc(cc1)S(=O)(=O)ON=C2CCN(CC2)S(=O)(=O)c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17409972	COc1ccc(Cc2nc(cs2)C(=O)NCc3ccccc3OC)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410010	Clc1cc(Cl)cc(c1)S(=O)(=O)NNC(=O)c2sccc2n3cccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410024	CN(Cc1ccccc1)\C=C\C(=O)C(F)(F)F	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17410028	COc1ccc(cc1)C2CC(=O)CC(=O)C2n3cncn3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17410065	Clc1ccc(cc1)C(=O)c2cnc(s2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17410096	Cc1cc(Cl)ccc1Oc2ncc(cn2)c3ccc(Cl)cc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410140	Cc1ccc(NC(=O)Cc2ncc(cc2Cl)C(F)(F)F)cc1Cl	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17410156	C=CCSC1=Nc2sccc2C3=NC(=O)CN13	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410196	CN(C)CCCNc1c(cnc2c1cnn2C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17410247	Fc1ccc(cc1)S(=O)(=O)N2CC3CCCN3c4ccc(cc24)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410274	COc1ccc(cc1)S(=O)(=O)N2C(COc3ccc(C)cc23)C(C)(C)C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410283	CCCCCC(=O)Nc1cc2nc(O)cc(COC)c2cc1C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17410316	Cc1ccc(CSc2nc3ccccc3cc2C=O)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17410366	Cn1nc(c(\C=N\OC(=O)c2ccccc2Cl)c1SCc3ccc(Cl)cc3)C(F)(F)F	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410399	COC(=O)CSC(C(=O)Nc1ccc(C)c(C)c1)c2ccccc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410405	Clc1ccc(cc1)C2=CC=C(C#N)C(=O)N2CC=C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410413	COc1ccc(COc2ccsc2C(=O)Nc3ccc(Cl)c(Cl)c3)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410437	CN(C)c1ncc(c(n1)c2ccc(Cl)cc2Cl)S(=O)(=O)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410509	CCCc1nc(SCC(=O)Nc2nc3CCCCc3s2)c4ccccc4n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410552	Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccc4sc(C)nc4c3)nc12	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410584	COc1ccc2nc(NC(=O)CSc3nnc(C)s3)sc2c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410714	COc1ccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc2c1	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17410718	COc1cccc(c1)N(C(C(=O)NC2CCCCC2)c3ccncc3)C(=O)Cn4nnc(n4)c5cccs5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17410719	COc1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3cnccn3)cn2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17410723	CCc1ccc(cc1)N(C(C(=O)NCCC(C)C)c2c[nH]c3ccccc23)C(=O)c4snc(C(=O)N)c4N	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17410763	Cc1ccc(C)c(NC(=O)Cn2c(C)ncc2[N+](=O)[O-])c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17410777	Cc1ccccc1NC(=O)c2cnc(Nc3nc4ccccc4s3)nc2C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17410781	Cc1ccc(cc1)C(=O)NNC(=O)CSc2n[nH]c3c4cc(F)ccc4nc3n2	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17410791	Clc1nc(SCc2ccccc2)nc(c3ccccc3)c1C#N	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17410813	FC(F)(F)c1nc2ccccc2nc1C(C#N)c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17410890	CC(=O)Nc1ccc(cc1)c2cc(nc(n2)c3ccccc3)c4ccc(NC(=O)C)cc4	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17410894	CN(C(=O)CSc1nc2c(C)cccc2cc1C)c3nc(cs3)c4ccccc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17410901	O=C(CSc1nc(nc2ccccc12)c3ccccc3)Nc4nccs4	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17410914	Cc1ccc(C)c(NC(=O)C2(C)CC3c4ccccc4C2c5ccccc35)c1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17411005	CCOC(=O)C1CN(c2cc(CC(=O)OC)ccc2O1)S(=O)(=O)c3cccc(c3)C(F)(F)F	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17411058	Oc1ccc(\C=C\c2ccccc2)nn1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411089	OC(=O)\C=C/C(=O)NCc1ccccc1	non-inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17411144	CC(=O)C1=CN(CCNc2ncc(cc2Cl)C(F)(F)F)C(=O)NC1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411152	FC(F)(F)c1cccc(Oc2nc(nnc2C(F)(F)F)c3ccccc3)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17411193	Oc1[nH]nc(c1\C=N\c2ccccc2)C(F)(F)F	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411210	C=CCSc1nc(Oc2ccccc2)c3sccc3n1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17411233	Cc1ccc(cc1)S(=O)(=O)N2CCC(=O)N2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411238	OC(=O)c1sccc1SCC=C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411245	CC(Sc1snnc1C)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411277	COC(=O)c1sccc1NC(=O)CSc2ccccc2NS(=O)(=O)c3ccc(Cl)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17411286	CN(C)S(=O)(=O)Oc1cccc(c1)C(=O)Nc2ccccc2Cl	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17411292	Cc1ccc(CSc2nc3CCCCc3c(SCC(=O)O)n2)cc1	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411347	COc1ccc(cc1)S(=O)(=O)n2ccc(n2)c3cnc(s3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17411367	OC(=O)c1ccccc1C(=O)NNc2ccc(Cl)cc2	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17411416	CC(=O)Nc1ccnc(n1)c2cccnc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411486	OC(=O)C=C1CCN(CC1)c2ncc(cc2Cl)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411504	CN1CC(c2ccccc2Cl)C3(COc4ccccc4C3=O)C15C(=O)Nc6ccccc56	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17411543	COc1cccc(c1)c2cc(n3ncc(c3n2)S(=O)(=O)c4ccccc4)C(F)(F)F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17411633	CCN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
17411662	COCCCNC(=O)\C=C\c1ccc(Cl)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411709	CCOC(=O)c1c2ccc(OCC(=O)N\N=C\c3ccc(Cl)cc3)cc2n4ccccc14	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17411743	Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn3nc(C)c(c3C)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17411745	Cc1ccccc1OCC(=O)NC(=S)Nc2ccc(Br)c(C)n2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411751	CN1CCN(CC1)NC(=O)c2cccc(c2C)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411779	Cc1ccc(cc1NC(=S)NC(=O)\C=C\c2occc2)c3nc4ccccc4s3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17411782	CN1C(=S)N\C(=C/c2ccccc2OCc3ccccc3F)\C1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17411785	Cc1ccc(\C=C\2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17411786	FC(F)(F)c1ccc(Cl)c(NC(=S)NC(=O)Cc2ccccc2)c1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17411797	Cc1ccc2oc(nc2c1)c3cccc(NC(=S)NC(=O)\C=C\c4occc4)c3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17411809	CCOC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17411813	[O-][N+](=O)c1ccc2sc(cc2c1)C(=O)N\N=C\c3cccc4ccc(OCC=C)cc34	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17411814	Cc1ccc(Sc2cc(Cl)nc(N)n2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411910	COc1cc(\C=N\NC(=O)C2C(CNC2=O)c3ccccc3)cc(OC)c1O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411946	Oc1ccccc1c2onc(c2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17411947	COc1ccc(cc1)\C(=N\NC(=O)c2ccc(cc2)N(C)C)\C	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411954	COc1ccc(cc1)C(=O)c2c[nH]c(c2)C(=O)NCc3cccs3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17411968	Cc1c(NC(=O)C(Sc2ccccc2)c3ccccc3)cccc1[N+](=O)[O-]	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17412013	Clc1ccc(\C=C(/NC(=O)c2ccccc2Cl)\C(=O)OCc3ccccc3)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17412024	Cc1ccc(cc1)C(=O)NC(=S)NCC2CCCO2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17412033	CCc1ccc(NCCC(=O)c2ccc(Cl)cc2)cc1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17412040	O=C(Nc1ccccc1)C(Cc2ccccc2)NC(=O)C34CC5CC(CC(C5)C3)C4	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
17412051	CCc1cccc(c1)n2cc(C3CCN(CC3)C(=O)OC(C)(C)C)c(n2)C(=O)Nc4ccc(F)cc4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17412079	N\C(=N/c1ccccc1C(F)(F)F)\Nc2nc(O)c3CCCc3n2	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
17412094	CC(C)Oc1ccc2ccccc2c1C=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17412097	Cc1cc(C)c(c(C)c1)S(=O)(=O)N2CCN(CC2)c3ccc(c(NCC4CCCO4)c3)[N+](=O)[O-]	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17412117	Fc1cccc(Cl)c1CO\N=C\C2C(=O)NC(=O)N(CCNc3ncc(cc3Cl)C(F)(F)F)C2=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17412125	Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)C3C4=C(CCCC4=O)OC5=C3C(=O)CCC5	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17412130	COc1cc(\C=C\C(=O)O)cc(c1OC)S(=O)(=O)NCCCO	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17412179	Cc1cccc(OCC(=O)N\N=C\C=C\c2ccc3OCOc3c2)c1C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17412182	[O-][N+](=O)c1cccc(c1)c2onc(n2)c3ccncc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17412184	CCN1CCc2c(C1)sc(N)c2C(=O)N	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17412196	[O-][N+](=O)c1cccc(\C=C\C(=O)NCCN2CCOCC2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17412198	CCCCCCCCC(=O)N\N=C\c1cccc(Br)c1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17412214	CCOc1cc(ccc1O)C2CC(=O)c3c(N2)ccc4ccccc34	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17412217	Cc1cc(C)c(C(=O)N)c(NC(=O)Nc2ccccc2)n1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17412407	CC(=O)\C=C/1\SC=C(N1c2ccccc2)c3ccc(Br)cc3	inhibitor	inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
17412426	CC1(C)C2CCC1(C)C(=O)N(NC(=O)c3ccc(O)cc3)C2=O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17412450	Clc1cccc(CSCCNC(=O)\C=C\c2ccc3OCOc3c2)c1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17412487	Clc1cccc(N\N=C\c2ccc(cc2)N3CCOCC3)c1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17412516	CC1=C(C)c2ccc(Oc3ccc(cc3C(F)(F)F)[N+](=O)[O-])c(C)c2OC1=O	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17412535	COc1ccc(NC2(C(=O)c3ccccc3C2=O)c4ccc(Cl)cc4)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17412637	Cc1ccc(cc1NC(=S)NC(=O)C(C)(C)C)[N+](=O)[O-]	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17412661	CC(=O)NN1C(=O)c2ccc(Oc3ccc(cc3)[N+](=O)[O-])cc2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17412667	Brc1oc(cc1)C(=O)N\N=C\c2occc2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17412694	O=C(Nc1ccccc1c2nc3ccccc3[nH]2)c4ccc(cc4)S(=O)(=O)N5CCCCC5	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17412856	CN(c1ccc(cc1)C(=O)NCCSCc2cccc(C)c2)S(=O)(=O)c3ccccc3	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17412864	N=C1SCC(=O)N1c2nc(cs2)c3ccccc3	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17412887	Cc1ccc(OCC(=O)N\N=C\c2c(C)n(C)c3ccccc23)c(c1)[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17412891	CCOC(=O)NNC1CC(=O)N(C1=O)c2ccc(OC)cc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17412918	Cc1ccc2[nH]c(nc2c1)c3ccc(NC(=O)Cc4cccs4)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17412979	Cc1ccc(cc1)C(=O)NC(=S)NCC(=O)c2ccccc2	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17412990	CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2occc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17413001	[O-][N+](=O)c1ccc(\C=N\Nc2cc(Cl)nc(n2)c3ccccc3)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17413003	C=CCOc1cccc(\C=N\NC(=O)C(=O)NCc2occc2)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17413076	Cc1ccccc1c2cc(C(=O)Nc3nc4CCCCc4s3)c5ccccc5n2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413077	Cc1ccc(C)c(c1)c2cc(C(=O)Nc3sc(C)c(C)c3C(=O)N)c4ccccc4n2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413093	O=C1N(CC2N(CCc3ccccc23)S(=O)(=O)c4ccccc4)C(=O)c5ccccc15	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413113	Cc1ccccc1C(=O)Nc2ccccc2c3nnn(CC(=O)Nc4ccc5OCCOc5c4)n3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413115	COc1cc(\C=C(\C#N)/c2nc3ccccc3[nH]2)ccc1OCC(=O)Nc4ccccc4C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413128	COc1ccc(cc1[N+](=O)[O-])C(=O)NC(=S)Nc2cccc(Cl)c2N3CCOCC3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413185	Cc1cc(C)c(c(C)c1)S(=O)(=O)N2CCN(CC2)c3ccc(c(NCc4occc4)c3)[N+](=O)[O-]	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413200	CN1CCN(CC1)c2ccc(cc2S(=O)(=O)N3CCOCC3)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17413209	CC(=O)Nc1ccc(cc1)S(=O)(=O)NC2(NC(=O)N(C2=O)c3ccc(Cl)cc3)C(F)(F)F	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17413385	Nc1ncnc(N(C2CCCCC2)c3ccccc3)c1[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17413391	Clc1cccc(NC(=S)NC(=O)c2cccs2)c1N3CCCCC3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17413410	COc1cc(\C=C(\C#N)/C(=O)NCCc2c[nH]c3ccccc23)ccc1OCc4ccccc4F	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17413412	CCc1ccccc1NC(=O)CSc2nc(nn2C(=O)c3cccc(c3)[N+](=O)[O-])c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17413432	COc1ccccc1CCNCc2cc3OCOc3cc2[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17413434	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(Br)cc3)s2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17413466	COc1ccc(CNCCC(C(C)C)c2ccc(OC(C)C)cc2)cc1OC	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17413549	Br\C(=C/c1ccccc1)\C=N\NC(=O)Cc2cccs2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17413572	CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCc3ccc(Cl)c(Cl)c3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17413600	Brc1ccc(Cc2cnc(NC(=O)CSc3nnc(c4ccncc4)n3CC=C)s2)cc1	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413650	Cc1cc(C)c2NC(C3CC=CC3c2c1)c4ccc(cc4)S(=O)(=O)N5CCOCC5	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413670	COc1ccc(cc1)n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc4nc(cs4)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413699	COC(=O)c1nnn(c1CSc2oc3ccccc3n2)c4nonc4N	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413710	CN1N(C(=O)C(=C1C)NC(=O)Cn2ccc(n2)[N+](=O)[O-])c3ccccc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17413719	Clc1cccc(NC(=O)c2cccc(c2)C3=Cc4ccccc4OC3=O)c1N5CCCC5	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413720	CC1C\C(=C/c2ccc(F)cc2)\C3=C(C1)C(NC(=N3)S)c4ccc(F)cc4	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413721	CCC(N(N1C(=O)C2C3CC(C=C3)C2C1=O)C(=O)c4ccccc4Cl)C(=O)c5ccccc5	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17413768	Clc1ccc2c(Cl)c(sc2c1)C(=O)NCc3cccnc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17413790	Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(c1)n3nc4ccccc4n3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17413839	Clc1ccc(cc1)C(=O)CNc2cccc(Cl)c2	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17413859	COc1ccc(cc1N(C)S(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)N3CCCCCC3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17413912	CCCCCCCOC1(OC(=O)c2ccccc12)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17413926	CC1(C)C2(CN3CC1(CN(C2)C3c4ccccc4)[N+](=O)[O-])[N+](=O)[O-]	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17413930	[O-][N+](=O)c1ccc(\C=C\C=N\NC(=O)c2cccs2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17413952	COC(=O)c1c(NC(=O)CSc2ncnc3sc(C)c(C)c23)scc1c4ccccc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17414030	COC1=C(Cl)C(=O)N(CC=C)N=C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17414065	CON1C2CCCCC2N(OC)C(=O)C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17414104	Cc1ccc(cc1)S(=O)(=O)c2nc(c(NCc3occc3)s2)S(=O)(=O)c4ccc(C)cc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17414119	CCOC(=O)c1c(C)c(C)sc1NC(=O)c2ccc(N3CCOCC3)c(c2)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17414162	Fc1ccc(\N=C(\NS(=O)(=O)c2ccccc2)/c3ccc(Cl)cc3)c(F)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17414270	Cc1ccc(cc1)S(=O)(=O)\N=C(/N2CCOCC2)\c3ccc(Cl)cc3	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17414315	[O-][N+](=O)c1ccc(NC(=O)COc2ccc(Br)cc2)nc1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17414334	Brc1ccc(cc1)c2csc(n2)N3CCC(C3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17414339	Cc1ccc(cc1)C(=O)C(OC(=O)CNC(=O)c2ccc(Cl)cc2)c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17414340	CC(=O)Nc1cccc(c1)C(=O)OCc2ccc(cc2)C(=O)Oc3ccc(Cl)cc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17414356	Cc1ccc(SCc2cc(O)nc(NC(=N)Nc3ccc(C)c(C)c3)n2)cc1	inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17414360	COc1ccc(cc1OC)C2C(Oc3ccccc3)C(=O)N2c4cc(C)ccc4C	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17414364	CC(=O)Nc1ccccc1C(=O)C(=O)Nc2ccc(F)cc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17414381	COc1ccc(cc1F)c2coc3cc4OC(=O)C=C(C)c4cc23	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17414435	CCn1c(C)cc(\C=C\2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1C	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17414441	CCN1C(=O)N(CC)c2cc(ccc12)[N+](=O)[O-]	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17414475	Brc1cccc(c1)C(=O)N\N=C\c2cccc(Oc3ccccc3)c2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17414490	CCOC(=O)c1c(NC(=O)c2cccc(c2)N3C(=O)CCC3=O)scc1c4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17414513	Cc1ccc(C)c(c1)c2cc(C(=O)Nc3nccs3)c4ccccc4n2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17414517	[O-][N+](=O)c1cc(\C=N\N2CCN(CC2)C3c4ccccc4c5ccccc35)ccc1Cl	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17414526	O=C(OCc1ccc(cc1)C(=O)c2ccccc2)c3cccc(c3)c4oc(nn4)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17414556	O=C(CSc1nc(cs1)c2ccccc2)N3CCc4ccccc34	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17414568	[O-][N+](=O)c1cccc(c1)C(=O)Nc2cccc(OCC(=O)c3ccc(Br)cc3)c2	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17414584	CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(nc3ccccc23)c4ccccc4)cc1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17414626	Cc1cc(C)n(n1)c2cc(ccc2[N+](=O)[O-])N3CCN(CC3)S(=O)(=O)c4ccc(C)c(C)c4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17414660	CCN(c1ccccc1)S(=O)(=O)c2ccc(NC(=S)NC(=O)c3oc(Br)cc3)cc2	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17414688	CCOc1ccc(cc1)C(=O)NN2C(=O)C3C4OC(C=C4)C3C2=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17414747	Brc1ccc(\C=C\C(=O)NC2CCCCCC2)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17414755	CC1CN(CC(C)O1)\C=C/2\C(=NN(C2=O)c3ccccc3)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17414869	COc1ccc(O)c(\C=N\NC(=O)CSc2nnc(C)n2c3ccccc3)c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17414991	CC\N=C(/S)\N1CC(C)OC(C)C1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17414993	Clc1ccc(\C=C\C(=O)NCCSc2ccccc2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415002	COc1ccc(cc1)C(NC(=O)c2ccc(cc2)c3ccccc3)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17415018	COc1cccc(OC)c1C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)c(OC)c2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415062	Cc1c(NC(=S)NC(=O)C(c2ccccc2)c3ccccc3)cccc1C(=O)O	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17415105	CNC(=S)N1N=C(CC1c2ccc(cc2)N(C)C)c3ccc(OC)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415112	COc1cccc(\C=N\NC(=O)c2nc(cc(n2)c3ccccc3)c4ccccc4)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415116	Cn1nnnc1SCc2ccc(cc2)C(=O)Nc3ccc(Br)cc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415153	CC(=O)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17415185	COC1=CC=CC(=O)c2c(C)n(c(C)c12)c3cc(C)cc(C)c3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415192	[O-][N+](=O)c1cccc(c1)C(=O)Nc2nc(cs2)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415201	[O-][N+](=O)c1ccc(N2CCCCC2)c(Cl)c1N3CCCCC3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415216	O=C(Nc1ccc(cc1)S(=O)(=O)N2CCCCC2)c3ccc(CN4CCc5ccccc5C4)cc3	non-inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17415226	CCCN(C1CCS(=O)(=O)C1)\C(=N\c2ccccc2)\S	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17415236	Cc1ccc(\C=N\n2c(S)nnc2COc3ccccc3)s1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415249	Brc1ccc(cc1)C2CC(=NN2S(=O)(=O)c3ccccc3)c4cccs4	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17415267	COc1cc2c(oc3ccccc23)cc1NC(=O)Nc4ccccc4	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17415293	Cc1nn(c(C)c1Sc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)c3cccs3	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17415299	Cc1oc(cc1C(=O)Nc2cccc(\C=C\C(=O)O)c2)C(C)(C)C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17415318	Clc1ccc(\C=N\NC(=O)Nc2ccccc2)c(Cl)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415320	O\N=C\1/CCCc2oc(cc12)C(=O)O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17415332	COc1ccc(OCCNS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415357	CCOC(=S)NC(=O)c1sc2ccccc2c1Cl	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415358	Clc1cccc(NC(=S)NCc2ccccn2)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415371	Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C\c2ccc(F)cc2)c3cccc4cccnc34	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415377	Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)nc1	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17415406	COc1ccc(NC(=O)CCC(=O)c2ccc(cc2)c3ccccc3)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17415412	Cc1ccc2[nH]c(SCc3ccc(cc3)[N+](=O)[O-])nc2c1	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17415441	OC(=O)c1ccc(Sc2nnnn2c3ccccc3)c(c1)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17415471	O=C1C(Cc2ccccc2)NC(=S)N1c3ccccc3	inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415560	[O-][N+](=O)c1ccc(cc1)C(=O)n2nc(nc2NCc3ccccc3)c4ccccc4	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415580	COc1cc(cc(OC)c1OC)C(=O)NC(=S)Nc2cccc(c2)C3=Cc4ccccc4OC3=O	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415590	Cc1cccc(c1)N(CC(=O)NCCSCc2occc2)S(=O)(=O)c3ccccc3	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17415707	O=S(=O)(N\N=C\c1cccn1c2ccccc2)c3ccc4ccccc4c3	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17415735	CC(O)CC(=O)N\N=C(/S)\Nc1cccc(C)c1C	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17415779	CC(C)c1ccc(CNc2cc(ccc2[N+](=O)[O-])N3CCCC3)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415795	[O-][N+](=O)c1cccc(c1)c2nc(c3ccccc3)c([nH]2)c4cccs4	inhibitor	non-inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17415818	Cc1ccc2nc(NC(=S)NC(=O)c3cccs3)sc2c1	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415819	Brc1ccc(cc1)C(=N)NOC(=O)c2cccc(Br)c2	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17415841	COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc2ccc(C)cc2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415864	Clc1ccc(Oc2ccc(NC(=S)NC(=O)c3ccccc3)cc2)cc1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415879	Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2c3ccccc3NS(=O)(=O)c4ccc(C)cc4	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415892	Cc1cc2nc(SCCOC(=O)Nc3ccc(Cl)cc3)nc(C)c2cc1C	inhibitor	inhibitor	inhibitor	inhibitor	non-inhibitor	Validation
17415893	Cc1ccccc1C(=O)Nc2cccc(NC(=S)NC(=O)c3cccs3)c2	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415936	Cc1cc(C)cc(OC2=COc3cc(OC(=O)c4cccs4)ccc3C2=O)c1	inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415944	COc1ccc(cc1)C2C(=O)c3ccccc3/C/2=N/c4ccc(Br)cc4	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17415953	Clc1ccccc1\C(=N\c2cccc(Br)c2)\N3CCOCC3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17415956	COc1ccc2oc(nc2c1)c3ccc(C)c(NC(=O)c4ccc(N5CCOCC5)c(c4)[N+](=O)[O-])c3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17415970	CC(C)OC(=O)c1sc2nc(ccc2c1N)c3ccccc3	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17416002	COC(=O)c1ccccc1OCCCOc2ccc(C=O)cc2OC	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17416039	CN(CC(=O)ONC(=N)c1ccccn1)S(=O)(=O)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17416086	CCOC(=O)C1=C(N=C2S\C(=C/c3cc(OC)c(OC)c(OC)c3)\C(=O)N2C1c4cccs4)c5ccccc5	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17416094	Brc1ccc(\C=C\C=N\Nc2nc3ccccc3s2)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17416104	Brc1ccc(cc1)N2C(=O)c3cnn(c4ccccc4)c3N=C2c5cccs5	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17416121	Cc1ccc(NC(=O)N\C=C\c2ccc(Cl)cc2)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17416134	Cc1cc(C=O)c(C)n1c2ccc(NC3CCCC3)c(c2)[N+](=O)[O-]	inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
17416140	CCOC(=O)C(CC)(CC)C(=O)\C=C\c1ccc(Br)cc1	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17416178	O=C(N1CCC(CN2C(=O)c3cccc4cccc(C2=O)c34)CC1)c5ccc(cc5)S(=O)(=O)N6CCCCCC6	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17416184	Clc1ccc(Cl)c(NC(=S)NC(NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1	non-inhibitor	inhibitor	inhibitor	inhibitor	inhibitor	Validation
17416199	Cc1ccc(cc1)S(=O)(=O)N\N=C\c2ccc(OC3CSC3)cc2	inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17416214	CCOC(=O)N\N=C\c1oc(C)cc1	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17416217	C\C(=C/c1ccccc1)\C=N\NC(=O)c2cccc(c2)[N+](=O)[O-]	inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17416220	CC(C)C(=O)Nc1ccc(cc1)C(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
17416225	CC(C)C(=O)Nc1ccc(cc1)C(=O)NNC(=O)C(c2ccccc2)c3ccccc3	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
17416233	COC(=O)c1c2CCCCc2sc1n3c(C)cc(C=O)c3C	inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17416241	CCOC(=O)c1cc(sc1NC(=O)C(C)(C)C)c2ccccc2	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
17416301	COc1ccc(CCNc2cc(ccc2[N+](=O)[O-])N3CCN(CC3)C(=O)c4ccccc4F)cc1OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
17416347	CCOC(=O)Cc1csc(N\N=C\c2ccc(cc2)C(F)(F)F)n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750729	CC(=NOC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750731	CC(=NOC[C@@H](O)COCc1occc1)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750736	CC(C)[C@@H](OCc1ccccc1)[C@H](C)CON=C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750737	CC(=NO[C@@H]1O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
26750853	CO[C@@H]1COC(=O)CCC[C@@H](C)[C@@H](COC(=O)CCC[C@H]1C)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750856	CO[C@H](CO)[C@H](C)\C=C/CC(=O)N[C@@H](C)C(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750857	COC(=O)[C@H](C)NC(=O)C\C=C/[C@@H](C)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750865	COC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750866	COC(=O)[C@H](C)NC(=O)[C@@H](C)CO	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750960	COC(=O)[C@@H]1CC[C@H](C)[C@H](N1C(=O)c2ccc(\C=N/O[C@@H](C)c3onc(c3)c4c(C)cc(C)cc4C)cc2)c5ccc(C)cc5	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26750963	CO\N=C/[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
26750990	COc1cccc(c1)[C@@H]2Oc3ccc(OC)cc3\C(=N\O[C@@H](C)c4onc(c4)c5c(C)cc(C)cc5C)\[C@@H]2O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
26750996	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/OCC[C@@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)C=C4)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751000	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H]4C=C[C@@H](CC=C)O[C@@H]4CO)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751006	CCN1C(=O)[C@H]2CC[C@@H]3[C@H]([C@H](O)[C@H](O)C/C/3=N/O[C@@H](C)c4onc(c4)c5c(C)cc(C)cc5C)C2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
26751031	CC(C)[C@@H](OCc1ccccc1)[C@H](C)\C=N/OC[C@@H](O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751033	CC(C)[C@@H](OCc1ccccc1)[C@H](C)\C=N/OC[C@@H](O)COCc2occc2	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
26751039	CC(C)[C@@H](OCc1ccccc1)[C@H](C)\C=N/O[C@@H]2O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
26751070	CO\N=C/[C@@H](OC)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751076	CO[C@H](\C=N/OC[C@@H](O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1O)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
26751077	CO[C@H](\C=N/O[C@@H]1C=C[C@@H](CC=C)O[C@@H]1CO)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
26751078	CO[C@H](\C=N/OC[C@@H](O)COCc1occc1)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751083	CO[C@H](\C=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)[C@H](C)\C=C/CC(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
26751087	COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@](Oc3ccccc3C1=O)(C(=O)OC)c4ccccc4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
26751099	CO[C@H]([C@@H](C)\C=C/CC(=O)OC)c1ccccc1Br	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751100	CO[C@@H]1[C@@H](C)\C(=C\CC(=O)OC)\c2ccccc12	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751101	COC(=O)C\C=C/[C@H](C)[C@@H](OCc1ccccc1Br)C(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751102	COC(OC)[C@@H](C)[C@H](OC)[C@@H](C)[C@H](OC)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751103	CO[C@@H](C(C)C)[C@@H](C)[C@@H]1O[C@H]1CC(=O)OC	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
26751117	Cc1ccc2[nH]c3nc4cccnc4cc3c2c1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
26751121	CON(C)C(=O)c1nnc2c3ccccc3[nH]c2n1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751123	COCn1c2ccccc2c3nnc(nc13)C(=O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751126	COc1ccc(cc1)c2cnnc(CCCn3ccnc3c4ccccc4)n2	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
26751135	CO[C@H]1C[C@@H]2C[C@H](C[C@@H](CC(=O)O[C@H](C[C@@H]3CC[C@H](C)[C@H](C1)O3)\C=C/CC(C)C)O2)OC(=O)\C=C/CCc4coc(\C=C/CNC(=O)OC)n4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	Validation
26751136	COC(=O)C1=C(C)[C@@H](O)[C@@H](C)[C@@H](O1)c2c(OC)c(OC)c(C)c(OC)c2OC	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
26751137	COC(=O)[C@@H]1O[C@H]([C@H](C)[C@@H](O)[C@@H]1C)c2c(OC)c(OC)c(C)c(OC)c2OC	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751138	COCOc1ccc(Br)cc1C(=O)[C@H]2O[C@H]2c3cccc(OC)c3	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
26751141	CO[C@H](CO)COc1ccc(OC)cc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751143	C[C@]12CC[C@@H]3[C@@H](CCc4cc(OC[C@H]5CO5)ccc34)[C@H]1CC[C@@H]2O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
26751150	CC1(C)O[C@H]2O[C@@H]([C@H](O)CON3C(=O)c4ccccc4C3=O)[C@H](O)[C@H]2O1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751151	CCCCOC(OCCCC)[C@H](O)CSc1ccc2ccccc2c1	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
26751152	O[C@@H](CCc1ccccc1)C2=CCCOC2=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
26751153	Brc1ccc(cc1)C(=O)O[C@@H](CCc2ccccc2)C3=CCCCC3=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
26751156	O[C@@H](C1=CCCCC1=O)c2ccc(cc2)[N+](=O)[O-]	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751158	CC\C=C/CC[C@H](OC(=O)c1ccc(Br)cc1)C2=CCCCC2=O	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
26751161	O[C@@H](CCc1ccccc1)[C@]23O[C@@H]2CCCC3=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751163	CC(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751167	O=C(OCc1ccccc1)C([C@@H]2CCCC(=O)C2)C(=O)OCc3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
26751172	C1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccccc4	non-inhibitor	non-inhibitor	inhibitor	inhibitor	inhibitor	Validation
26751173	Brc1ccc(cc1)[C@H]2OC(=O)C[C@@H]2c3ccccc3	non-inhibitor	inhibitor	inhibitor	non-inhibitor	non-inhibitor	Validation
26751175	C[C@H]1CC[C@@H]2N([C@@H]1c3ccccc3)C(=O)[C@@H](Cc4ccccc4)NC2=O	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	inhibitor	Validation
26751179	C[C@@H]1CC[C@@H]2N([C@H]1c3ccc(cc3)c4occc4)C(=O)[C@H]5CC[C@@H](C)[C@@H](N5C2=O)c6ccc(cc6)c7occc7	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
26751183	C\C=C/C1=C(CO)C(=O)[C@@H]2O[C@@H]2C1=O	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751185	CC(=NOCc1ccc(cc1)c2cn(nn2)[C@@H]3COC[C@@H]3O)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751189	CC(C)[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CC(=O)OC(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	inhibitor	non-inhibitor	Validation
26751192	CC(C)c1ccc(C)n1C(=O)OC(C)(C)C	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation
26751429	O[C@@H]1C=CC(=O)[C@H]2CC[C@@H]3[C@H]([C@H]12)C(=O)N(C3=O)c4cccc(Oc5ccccc5)c4	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	non-inhibitor	Validation