Index	SMILES	Probability	Label
Compound_1	Oc1ccc(cc1C(CC(C(F)(F)F)(Cc1cc2c([nH]1)cncc2)O)(C)C)c1cncnc1	0.09	0.0
Compound_2	CCN(C(=O)c1c(F)cccc1S(=O)(=O)C)CC(C(F)(F)F)(CNC(=O)c1c[nH]n(c1=N)c1ccc(cc1)F)O	0.01	0.0
Compound_3	CCN(C(=O)c1ccccc1C)CC(C(F)(F)F)(CNc1cccc2c1cnn2c1ccc(cc1)F)O	0.2	0.0
Compound_4	CCCCc1ccc(cc1)c1ccc2c(n1)Oc1c([C@@H]2C(C(=O)NC(=O)N)(C)C)cccc1F	0.27	0.0
Compound_5	C[C@H](NS(=O)(=O)c1c(C)cc(cc1C)C)CNc1cccc2c1cnn2c1cccnc1	0.19	0.0
Compound_6	COc1c(O)ccc2c1c1ccc3c(c1/C(=C/c1sccc1C(C(F)(F)F)O)/O2)C(=CC(N3)(C)C)C	0.71	1.0
Compound_7	COc1ccc(cc1c1ccc2c(c1)C(=CC(N2)(C)C)CSCCc1ccccc1)F	0.69	1.0
Compound_8	OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(C1=CC(=O)C=C[C@]21C)F)F)c1ccc(cc1)CSc1ccc(c(c1)Cl)O	0.11	0.0
Compound_9	O=C(NC(C)(C)C)NCC([C@H](c1ccc2c(c1)cnn2c1ccc(cc1)F)c1ccccc1)(C)C	0.19	0.0
Compound_10	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)C(=O)c1nccc(c1)C(F)(F)F)S(=O)(=O)c1c[nH]nc1	0.2	0.0
Compound_11	COc1ccc(cc1C(CC(C(F)(F)F)(Cc1cccc(c1)C#N)O)(C)C)F	0.93	1.0
Compound_12	O=C1C=C[C@]2(C(=C(F)C[C@@H]3[C@]2(F)[C@@H](O)C[C@]2([C@H]3C[C@@H]3[C@]2(CN(C3)Cc2cccc(c2)Cl)C(=O)C)C)C1)C	0.07	0.0
Compound_13	CCS(=O)(=O)c1ncc2c(c1)cc([nH]2)C[C@@](C(F)(F)F)(CC(c1ccccc1C(=O)N)(C)C)O	0.06	0.0
Compound_14	Clc1ccc(cc1)NC(=O)c1cnc2c(c1Cl)c(C)nn2Cc1ccncc1	0.21	0.0
Compound_15	Fc1ccc(c(c1)C(C[C@](C(F)(F)F)(Cc1cc2c([nH]1)cncn2)O)(C)C)C	0.14	0.0
Compound_16	Clc1ccc(cc1)NC(=O)c1cnc2c(c1Cl)c(C)nn2Cc1cc(nn1C)C	0.28	0.0
Compound_17	COc1ccc(cc1C(CC(C(F)(F)F)(Cc1cc2c([nH]1)ccc(c2)C#N)O)(C)C)F	0.75	1.0
Compound_18	O[C@H]([C@H]1CCCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F)Cc1ccc(cc1)C(C)(C)C	0.24	0.0
Compound_19	CC(C[C@H]1COc2c(N1C(=O)c1ccc3c(c1)NC(=O)CO3)ccc(c2)F)C	0.11	0.0
Compound_20	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)COCCN1CCCC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C	0.07	0.0
Compound_21	O=C(O[C@@H]1[C@@H](C)c2c(NC1(C)C)cc(c(c2F)c1cccc2c1[nH]cc2)F)Nc1cccc(c1)C(=O)C	0.39	0.0
Compound_22	COc1c(O)ccc2c1c1ccc3c(c1/C(=C/c1sccc1CNCC(F)(F)F)/O2)C(=CC(N3)(C)C)C	0.36	0.0
Compound_23	OCC(=O)[C@@]12O[C@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(C1=CC(=O)C=C[C@]21C)F)F)c1ccc(cc1)Sc1ccc(c(c1)N)Cl	0.12	0.0
Compound_24	O=C1CCC2(C(=CCN(C2)S(=O)(=O)c2ccc(cc2)C(C)(C)C)C1)Cc1ccc(cc1)NS(=O)(=O)C	0.32	0.0
Compound_25	NC(=O)NC(=O)C(C1c2ccccc2Oc2c1cccc2)(C)C	0.39	0.0
Compound_26	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)C(=O)c1nccc(c1)C(F)(F)F)S(=O)(=O)c1cnn(c1C)C	0.05	0.0
Compound_27	COc1ccc(cc1)C1CCN(CC1)c1[nH]c(=O)[nH]c(=O)c1Cc1ccccc1	0.0	0.0
Compound_28	Fc1cc2=NC(C)(C)CC(=c2c(c1c1cccc2c1[nH]cc2C)F)NOC(C)(C)C	0.07	0.0
Compound_29	COc1cccc2c1c1ccc(cc1C(O2)c1cccc(c1)C)NS(=O)(=O)C	0.94	1.0
Compound_30	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(Cc1ccc(cc1)CC(=O)O)C)C1=C2CCC2=C1CCC(=O)C2	0.02	0.0
Compound_31	O=C(NCCCC(=O)O)CCCOc1ccc(cc1)Oc1ccc(cc1)CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1	0.06	0.0
Compound_32	NC(=O)C[C@H]1COc2c(N1C(=O)c1ccc3c(c1)NC(=O)CO3)ccc(c2)Cl	0.05	0.0
Compound_33	COc1ccc(cc1c1ccc(cc1)[C@H](NS(=O)(=O)c1cn(nc1C(F)(F)F)C)C)F	0.87	1.0
Compound_34	CC#C[C@]1(O)C[C@H]2CCc3c([C@@]2(C[C@@H]1O)CC)ccc(c3)O	0.5	0.0
Compound_35	COc1c(O)ccc2c1c1ccc3c(c1/C(=C/c1sccc1[C@H](C(F)(F)F)O)/O2)C(=CC(N3)(C)C)C	0.71	1.0
Compound_36	Fc1ccc(c(c1)C(CC(C(F)(F)F)(Cc1cc2c([nH]1)cncc2)O)(C)C)C	0.15	0.0
Compound_37	O=C1C=C[C@]2(C(=CC[C@@H]3[C@]2(F)[C@@H](O)C[C@]2([C@H]3C[C@H]([C@]2(O)C(=O)CSc2nc3c(s2)cccc3)C)C)C1)C	0.24	0.0
Compound_38	OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(C1=CC(=O)C=C[C@]21C)F)F)c1ccc(cc1)CSc1ccc(cc1)N	0.13	0.0
Compound_39	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSc1ccc2c(n1)cccc2)C)C	0.38	0.0
Compound_40	OCC(=O)[C@@]1(OC(=O)NC(CC(C)(C)C)(C)C)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CC=C2[C@]1(C)C=CC(=O)C2)F	0.17	0.0
Compound_41	C[C@@H]([C@@H](c1ccccc1)Oc1ccc2c(c1)cnn2c1ccc(=O)n(c1)C1CC1)NC(=O)C(F)(F)C	0.02	0.0
Compound_42	O=C(c1cnc2c(c1Cl)c(C)nn2CCN1CCOCC1)Nc1ccc(cc1)C(F)(F)F	0.12	0.0
Compound_43	CC(=O)N[C@H]([C@@H](c1ccccc1)Oc1ccc2c(c1)cnn2c1ccc(cc1)F)C	0.81	1.0
Compound_44	CC(N1CCC(CC1)n1ncc2c1ncc(c2Cl)C(=O)Nc1ccc(cc1)C(C)C)C	0.03	0.0
Compound_45	O[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2C1c1ccc(cc1CC2)C(=O)Nc1ccc(nc1)C	0.11	0.0
Compound_46	COc1ccc(cc1C(CC(C(F)(F)F)(Cc1ccc(c2c1cccc2)C#N)O)(C)C)F	0.87	1.0
Compound_47	O=C1CCC2=C(C1)COC1C2=C(C[C@]2([C@H]1CC[C@@]2(O)C#CC1CC1)C)c1ccc(cc1)N(C)C	0.12	0.0
Compound_48	C[C@@H](Nc1cc(C)cc2c1cnn2c1ccc(cc1)F)CNS(=O)(=O)c1c(C)cc(cc1C)C	0.05	0.0
Compound_49	O=c1[nH]c(N2CCC(CC2)Oc2ccccc2)c(c(=O)n1C)Cc1ccccc1	0.0	0.0
Compound_50	COCCCCn1nc(c2c1ncc(c2Cl)C(=O)Nc1ccc(cc1)C(F)(F)F)C	0.07	0.0
Compound_51	COc1c(O)ccc2c1c1ccc3c(c1/C(=C/c1sccc1C#N)/O2)C(=CC(N3)(C)C)C	0.86	1.0
Compound_52	CONC1c2c(cc(c(c2F)c2cccc3c2[nH]cc3C)F)NC(C1=O)(C)C	0.42	0.0
Compound_53	C[C@H](NS(=O)(=O)c1c(C)cc(cc1C)C)CCc1ccccc1	0.09	0.0
Compound_54	Oc1ccc2c(c1)Oc1c([C@@H]2C(C(=O)N=c2scc[nH]2)(C)C)cccc1	0.43	0.0
Compound_55	C[C@@H]([C@@H](c1cnc2c(c1)cccc2)Oc1ccc2c(c1)cnn2c1ccc(cc1)F)NC(=O)C(F)(F)F	0.68	1.0
Compound_56	O=C1C=C[C@]2(C(=CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2([C@H]3C[C@H]([C@]2(O)C(=O)CSc2cnc3c(n2)cccc3)C)C)C1)C	0.1	0.0
Compound_57	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)CN1CCCCC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C	0.09	0.0
Compound_58	Cc1csc(n1)Cc1c(=O)[nH]c(=O)[nH]c1[C@@H]1CC[C@@H](CC1)c1ccccc1	0.05	0.0
Compound_59	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSc1nc2c(o1)cccc2)C)C	0.19	0.0
Compound_60	Fc1ccc(cc1)CC12Cc3cnn(c3C=C2CCN(C1)S(=O)(=O)c1ccc(cc1)N1CCOCC1)c1ccc(cc1)F	0.2	0.0
Compound_61	Fc1ccc(cc1)n1ncc2c1ccc(c2)C(C(C(=O)N=c1scn[nH]1)(C)C)c1ccccc1	0.24	0.0
Compound_62	O=C(O[C@@H]1[C@@H](C)c2c(NC1(C)C)cc(c(c2F)c1cccc2c1[nH]cc2Cl)F)NC1CCCCC1	0.04	0.0
Compound_63	O=c1onc(c2c1ccc(c2)NC(=O)C(C(F)(F)F)(CC1(CCCc2c1cccc2)c1ccccc1)O)C	0.05	0.0
Compound_64	CCC1(CCCc2c1cccc2)CC(C(F)(F)F)(CNC(=O)c1c[nH]n(c1=N)c1ccc(cc1)F)O	0.01	0.0
Compound_65	CNC(=O)c1ccc(cc1F)c1ccc2c(n1)Oc1c([C@@H]2C(C(=O)N=c2scn[nH]2)(C)C)cccc1	0.12	0.0
Compound_66	CC(NC(=O)NC(=O)C([C@@H]1c2ccc(nc2Oc2c1cccc2F)c1ccc(cc1)C(=O)N1CCOCC1)(C)C)C	0.04	0.0
Compound_67	Fc1cc(Cl)cc(c1)[C@H]([C@H](C(C)C)NC(=O)C(F)(F)F)Oc1ccc2c(c1)cnn2c1ccc(=O)n(c1)C	0.12	0.0
Compound_68	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)C(=O)c1nccc(c1)C(F)(F)F)S(=O)(=O)c1cnnn1C	0.17	0.0
Compound_69	Fc1cccc2c1Oc1nc(ccc1[C@H]2C(c1nc2c([nH]1)nccn2)(C)C)c1ccc(cc1)NS(=O)(=O)C	0.68	1.0
Compound_70	OCC(=O)[C@@]12CN(C[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(C1=CC(=O)C=C[C@]21C)F)F)Cc1ccc(cc1)C(F)(F)F	0.04	0.0
Compound_71	CC(NS(=O)(=O)c1c(C)cc(cc1C)C)Cc1c[nH]c2c1ccc(c2)F	0.1	0.0
Compound_72	O=c1[nH]c(=O)c(c([nH]1)[C@@H]1CC[C@@H](CC1)c1ccccc1)Cc1cccc(c1)C(F)(F)F	0.02	0.0
Compound_73	Clc1ccc(cc1)NC(=O)c1cnc2c(c1Cl)c(C)nn2Cc1nn(c(c1)C)C	0.4	0.0
Compound_74	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)C(=O)c1cocn1)S(=O)(=O)c1ccc(cc1)C(F)(F)F	0.07	0.0
Compound_75	OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)c1ccc(cc1)Sc1cccc(c1)N	0.07	0.0
Compound_76	C[C@@H]([C@@H](c1ccc2c(c1)OCCO2)Oc1ccc2c(c1)cnn2c1cccc(c1)C(=O)N[C@H]1CCS(=O)(=O)C1)NC(=O)C(F)(F)C	0.03	0.0
Compound_77	CCn1nccc1S(=O)(=O)N1CC[C@@H]2[C@@](C1)(Cc1c(C2)n(nc1)c1ccc(cc1)F)C(=O)c1nccc(c1)C(F)(F)F	0.36	0.0
Compound_78	Fc1ccc(cc1)n1ncc2c1C=C1CCC[C@@H]([C@]1(C2)C)[C@H](c1cocc1)O	0.23	0.0
Compound_79	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(CCCOC1CC[C@]3([C@@H](C1)C[C@H]([C@@H]1[C@@H]3C[C@H](O)[C@]3([C@H]1CC[C@@H]3[C@@H](CCC(=O)O)C)C)O)C)C)C1=C2CCC2=C1CCC(=O)C2	0.01	0.0
Compound_80	COc1ccc(cc1C(CC(C(F)(F)F)(Cc1cc(Cl)ccc1Cl)O)(C)C)F	0.9	1.0
Compound_81	Fc1ccc(c(c1)C1(CCC1)CC(C(F)(F)F)(CNC(=O)c1c[nH]n(c1=N)c1ccccc1)O)Cl	0.01	0.0
Compound_82	COc1cc(F)ccc1c1c(CN(Cc2ccccc2)C)[nH]c2c1cc(cc2NS(=O)(=O)C)C(C)(C)C	0.45	0.0
Compound_83	O=C(CC(F)(F)F)NCC([C@H](c1ccc2c(c1)cnn2c1ccc(cc1)F)c1ccccc1)(C)C	0.12	0.0
Compound_84	Fc1ccc(cc1)n1ncc2c1C=C1CC[C@@]([C@]1(C2)C)(O)CCc1cccc(c1C(=O)N)F	0.11	0.0
Compound_85	Fc1cccc2c1Oc1nc(ccc1[C@H]2C(c1nc2c([nH]1)nccn2)(C)C)c1ccc(cc1)C(=O)N1CCOCC1	0.06	0.0
Compound_86	CCCn1nc(c2c1ncc(c2Cl)C(=O)Nc1ccc(cc1)C(F)(F)F)C	0.38	0.0
Compound_87	NC(=O)NC(=O)C([C@@H]1c2ccc(nc2Oc2c1cccc2)c1ccc(=NC(=O)C)[nH]c1)(C)C	0.1	0.0
Compound_88	O=c1[nH]c(=O)c(c([nH]1)N1CCC(CC1)c1ccccc1)Cc1ccccc1	0.01	0.0
Compound_89	O=C1C=C[C@]2(C(=CC[C@@H]3[C@@H]2[C@@H](O)C[C@]2([C@H]3C[C@H]([C@]2(O)C(=O)CSc2nc3c(s2)nccc3)C)C)C1)C	0.09	0.0
Compound_90	CCC1=N[C@@]2(C(=C)O1)CC[C@@H]1[C@]2(C)CC(c2ccc(cc2)N(C)C)C2=C1CCC1=C2CCC(=O)C1	0.05	0.0
Compound_91	OCC(=O)N[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)Oc1ccc2c(c1)cnn2c1ccc(cc1)F)C	0.1	0.0
Compound_92	O=C1CCC2=C(C1)CCC1=C2C(C[C@]2([C@H]1CC[C@@]12N=C(OC1=C)C)C)c1ccc(cc1)N(C)C	0.04	0.0
Compound_93	O[C@@H](C[C@H](CC(=O)O)O)COc1ccc(cc1)Oc1ccc(cc1)CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1	0.16	0.0
Compound_94	OC(=O)COc1cccc(c1)Oc1ccc(cc1)CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1	0.13	0.0
Compound_95	CCNC[C@@]12Cc3cnn(c3C=C2CCN(C1)S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)F	0.06	0.0
Compound_96	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CC=C2[C@@]1(CCC(=O)C2)Cc1ccc(cc1)C	0.04	0.0
Compound_97	COc1c(O)ccc2c1c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)/O2)C(=CC(N3)(C)C)C	0.38	0.0
Compound_98	OCC(=O)[C@@]12CN(C[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(=C1[C@]2(C)C=CC(=O)C1)F)F)Cc1cccc(c1)C	0.06	0.0
Compound_99	C[C@@H]([C@@H](c1ccccc1)Oc1ccc2c(c1)cnn2c1ccc(=O)n(c1)C(O)C)NC(=O)C(F)(F)C	0.02	0.0
Compound_100	CC([C@@H]([C@@H](c1ccccc1)Oc1ccc2c(c1)cnn2c1ccns1)NC(=O)C(F)(F)C)C	0.95	1.0
Compound_101	C=CC[C@@H]1Oc2ccc(c(c2c2c1c1C(=CC(Nc1cc2)(C)C)C)OC)OC#N	0.86	1.0
Compound_102	C[C@H](NS(=O)(=O)c1c(C)cc(cc1C)C)CNc1cc(C)cc2c1cnn2c1cccc(c1)NCC(=O)N	0.04	0.0
Compound_103	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(CCOC1CC[C@]3([C@@H](C1)C[C@H]([C@@H]1[C@@H]3C[C@H](O)[C@]3([C@H]1CC[C@@H]3[C@@H](CCC(=O)NCC(=O)O)C)C)O)C)C)C1=C2CCC2=C1CCC(=O)C2	0.01	0.0
Compound_104	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)C)S(=O)(=O)c1ccccc1C	0.11	0.0
Compound_105	Fc1ccc(cc1)n1ncc2c1C=C1CCC[C@@H]([C@]1(C2)C)[C@H](c1ccccc1F)O	0.24	0.0
Compound_106	Fc1ccc(c(c1)C(CC(C(F)(F)F)(Cc1cc2c([nH]1)cncn2)O)(C)C)O	0.45	0.0
Compound_107	OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(=C1[C@]2(C)C=CC(=O)C1)F)F)c1ccc(cc1)[C@@H](c1cccc(c1)N)C	0.11	0.0
Compound_108	CC([C@@H]([C@@H](c1ccccc1)Oc1ccc2c(c1)cnn2c1cccn(c1=O)C)NC(=O)C(F)(F)C)C	0.04	0.0
Compound_109	O=c1[nH]c(=O)c(c([nH]1)[C@@H]1CC[C@@H](CC1)c1ccccc1)Cc1ccccc1	0.03	0.0
Compound_110	Fc1cc2=NC(C)(C)CC(=c2c(c1c1cccc2c1[nH]cc2C)F)NOCc1ccccc1	0.04	0.0
Compound_111	O=C1CCC2(C(=C(C)CC3C2CCC2(C3CCC2(OC(=O)C)C(=O)C)C)C1)C	0.36	0.0
Compound_112	OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(C1=CC(=O)C=C[C@]21C)F)F)c1ccc(cc1)Cc1ccc(c(c1)N)O	0.09	0.0
Compound_113	C#C[C@]1(O)CC[C@@H]2[C@]1(C)COC(C1=C2CCC2=C1CCC(=O)C2)c1ccc(cc1)N(C)C	0.09	0.0
Compound_114	COc1cccc(c1)CC12CCC(=O)C=C2CCN(C1)S(=O)(=O)c1ccc(cc1)C(C)(C)C	0.68	1.0
Compound_115	COc1ccc(cc1C(CC(C(F)(F)F)(Cc1cc2c([nH]1)cccc2)O)(C)C)F	0.8	1.0
Compound_116	NC(=O)NC(=O)C([C@@H]1c2ccc(nc2Oc2c1cccc2F)c1ccc(cc1)n1cnnn1)(C)C	0.06	0.0
Compound_117	Fc1cccc2c1Oc1nc(ccc1[C@H]2C(c1nc2c([nH]1)nccn2)(C)C)c1ccccc1	0.61	1.0
Compound_118	O=C(c1cnc2c(c1Cl)cnn2Cc1cccnc1)Nc1ccc(cc1)C(C)C	0.2	0.0
Compound_119	O[C@@H]1C[C@@H](COc2cccc(c2)Oc2ccc(cc2)CN(c2cccc(c2C)NS(=O)(=O)C)Cc2ccc(cc2F)F)OC(=O)C1	0.22	0.0
Compound_120	C[C@@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)Oc1ccc2c(c1)cnn2c1ccc(cc1)F)NS(=O)(=O)C1CC1	0.48	0.0
Compound_121	COc1ccc(cn1)[C@H]([C@@H](NC(=O)C(F)(F)C)C)Oc1ccc(cc1Cl)C#N	0.82	1.0
Compound_122	CN1CCC(CC1)n1nc(c2c1ncc(c2Cl)C(=O)Nc1ccc(cc1)C(C)C)C	0.05	0.0
Compound_123	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(C1=C2CCC2=C1CCC(=O)C2)c1ccc(cc1C)OC	0.24	0.0
Compound_124	COc1c(O)ccc2c1c1ccc3c(c1/C(=C/c1sccc1[C@@H](C(F)(F)F)O)/O2)C(=CC(N3)(C)C)C	0.71	1.0
Compound_125	Fc1ccc(c(c1)C(CC(C(F)(F)F)(Cn1ccc(=O)c2c1cccc2)O)(C)C)C	0.07	0.0
Compound_126	COc1cccc2c1c1ccc(cc1C(O2)c1ccccc1)NS(=O)(=O)c1cccs1	0.93	1.0
Compound_127	Fc1ccc(cc1)n1ncc2c1ccc(c2)O[C@@H]([C@@H](NS(=O)(=O)C(C)C)C)c1ccccc1	0.93	1.0
Compound_128	C=CCC[C@@H]([C@H]1CCCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F)O	0.1	0.0
Compound_129	OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(C1=CC(=O)C=C[C@]21C)F)F)c1ccc(cc1)CSc1ccc(c(c1)Cl)N	0.1	0.0
Compound_130	COc1ccc(cc1C(CC(C(F)(F)F)(Cc1cc2c([nH]1)cncc2)O)(C)C)c1cncnc1	0.12	0.0
Compound_131	CCOC[C@@]12Cc3cnn(c3C=C2CCN(C1)S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)F	0.25	0.0
Compound_132	O=C([C@@](C(F)(F)F)(C[C@]1(CCCc2c1cccc2)C1CCCC1)O)Nc1ccc2c(c1)c(C)noc2=O	0.02	0.0
Compound_133	O=C(c1ccc(cc1)c1ccc2c(c1)Oc1c(C2C(C(=O)N=c2scn[nH]2)(C)C)cccc1)N(C)C	0.23	0.0
Compound_134	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSc1nc2c(o1)cccn2)C)C	0.04	0.0
Compound_135	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)OC)C1=C2CCC2=C1CCC(=O)C2	0.15	0.0
Compound_136	CN(C(=O)c1ccc(cc1)c1ccc2c(n1)Oc1c([C@@H]2C(c2nc3c([nH]2)nccn3)(C)C)cccc1F)C	0.32	0.0
Compound_137	C=CCC1Oc2ccc(c(c2c2c1c1C(=CC(Nc1cc2)(C)C)C)OC)Cl	0.88	1.0
Compound_138	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)C)S(=O)(=O)c1ccccc1F	0.15	0.0
Compound_139	O=C1CCC2(C(=C1)CCN(C2)S(=O)(=O)c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N(C)C	0.61	1.0
Compound_140	O=C1CCC2C(=CC[C@@H]3[C@@H]2[C@H](C[C@]2([C@H]3CC[C@@]2(O)C#CC(C)(C)C)C)c2ccc(cc2)N(C)C)C1	0.22	0.0
Compound_141	OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.19	0.0
Compound_142	C[C@]([C@H]1CCCC2=Cc3n(C[C@]12C)cnc3c1ccc(cc1)F)(C1CCOCC1)O	0.09	0.0
Compound_143	C[C@@H]([C@@H](c1ccccc1)Oc1ccc2c(c1)cnn2c1ccc(cc1)F)NC(=O)c1ccccc1	0.68	1.0
Compound_144	Fc1ccc(cc1)n1ncc2c1C=C1CCN(C[C@]1(C2)C(=O)c1nccc(c1)C(F)(F)F)S(=O)(=O)c1nnn(c1)C	0.26	0.0
Compound_145	C=CCOc1c(C)cc(cc1Cl)C1=C2C3=C(CCC2[C@H]2[C@@](C1)(C)[C@](O)(C#CC)CC2)CC(=O)CC3	0.12	0.0
Compound_146	CC[C@@H]([C@@H](c1cnc(nc1)C1CC1)Oc1ccc(cc1Br)C#N)NC(=O)C(F)(F)F	0.17	0.0
Compound_147	CN(CCCNC(=S)NCCSCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CC=C2[C@]1(C)C=CC(=O)C2)F)CCCNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1nccn1C	0.01	0.0
Compound_148	Cc1cccc(c1)Cc1c([nH]c(=O)n(c1=O)C)[C@@H]1CC[C@@H](CC1)c1ccccc1	0.01	0.0
Compound_149	OCC(=O)[C@@]12CN(C[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(C1=CC(=O)C=C[C@]21C)F)F)Cc1cc2c(s1)cccc2	0.05	0.0
Compound_150	O=C(c1cnc2c(c1Cl)c(C)nn2C(C)C)Nc1ccc(cc1)C(F)(F)F	0.75	1.0
Compound_151	CCC(=O)NC(=O)C([C@@H]1c2ccc(nc2Oc2c1cccc2F)c1ccc(cc1)C(=O)N1CCOCC1)(C)C	0.05	0.0
Compound_152	Clc1ccc(cc1)NC(=O)c1cnc2c(c1Cl)c(C)nn2C1CCOCC1	0.15	0.0
Compound_153	OCC(=O)[C@@]12O[C@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(C1=CC(=O)C=C[C@]21C)F)F)c1ccc(cc1)CSc1cccc(c1)N	0.11	0.0
Compound_154	CCC(NS(=O)(=O)c1c(C)cc(cc1C)C)Cc1ccc(c2c1cccc2)O	0.45	0.0
Compound_155	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1ncccn1)C)C	0.21	0.0
Compound_156	Fc1ccc(cc1)n1ncc2c1C=C1CC[C@@H]([C@]1(C2)C)[C@H](c1cccc2c1cccc2)O	0.21	0.0
Compound_157	COc1cccc2c1c1ccc(cc1C(O2)c1cccc(c1)Cl)NS(=O)(=O)C	0.95	1.0
Compound_158	CC/C(=C/1\c2ccccc2OCc2c1cccc2)/c1cccc(c1)NS(=O)(=O)C	0.83	1.0
Compound_159	CONC1c2c(cc(c(c2F)c2cccc3c2[nH]cc3Cl)F)NC(C1=O)(C)C	0.46	0.0
Compound_160	O=c1[nH]c(C2CCC(CC2)c2ccccc2)c(c(=O)n1C)Cc1cccc(c1)C(F)(F)F	0.01	0.0
Compound_161	OC[C@@]12Cc3cnn(c3C=C2CCN(C1)S(=O)(=O)c1ccccc1)c1ccc(cc1)F	0.07	0.0
Compound_162	C/C=C/[C@H]1OC2(O[C@@H]1/C=C/C)CCC1=Cc3c(C[C@]21C)cnn3c1ccc(cc1)F	0.25	0.0
Compound_163	NC(=O)NC(=O)C([C@@H]1c2ccc(nc2Oc2c1cccc2F)c1ccc(cc1)C(=O)N1CCC1)(C)C	0.02	0.0
Compound_164	CCN(C(=O)c1ccc(cc1Cl)c1ccc2c(n1)Oc1c([C@H]2C(C(=O)N=c2scn[nH]2)(C)C)cccc1)C	0.11	0.0
Compound_165	COc1cccc2c1c1ccc3c(c1C(O2)C1CCCC1)C(=CC(N3)(C)C)C	0.91	1.0
Compound_166	Fc1ccc(cc1)n1ncc2c1C=C1CC[C@@]([C@]1(C2)C)(O)CCc1c(F)cccc1C(=O)N	0.1	0.0
Compound_167	Fc1ccc(c(c1)C(CC(C(F)(F)F)(CNc1cccc2c1cccn2)O)(C)C)O	0.16	0.0
Compound_168	OC(=O)CCCc1ccc(cc1)Oc1ccc(cc1)CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1	0.07	0.0
Compound_169	Clc1ccc(cc1)NC(=O)c1cnc2c(c1Cl)c(C)nn2Cc1[nH]nc(n1)C	0.22	0.0
Compound_170	CCN(C(=O)c1c(F)cccc1F)CC(C(F)(F)F)(CNC(=O)c1c[nH]n(c1=N)c1ccc(cc1)F)O	0.01	0.0
Compound_171	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2	0.27	0.0
Compound_172	C[C@H](NS(=O)(=O)c1c(C)cc(cc1C)C)CNc1cc(C)cc2c1cnn2c1cccc(c1)NC(C)C	0.14	0.0
Compound_173	C=CCC1Oc2ccc(c(c2c2c1c1C(=CC(Nc1cc2)(C)C)C)OC)F	0.9	1.0