Index	SMILES	Probability	Label
Compound_1	Nn1cnnc(c1=O)C(C)(C)C	0.5	0.0
Compound_2	COC(=O)c1ccccc1S(=O)(=O)NC(=O)N/C(=N/C(=O)N)/N	0.03	0.0
Compound_3	COC(=O)c1ccccc1S(=O)(=O)NC(=O)N	0.12	0.0
Compound_4	CCC1C(C)CCC23[O]1C(=O)C1C=C(C)C(C4C1(O)C(=C/C=C/C(CC(=CCC(O3)CC2)C)C)C(O4)O)O	0.41	0.0
Compound_5	CCC1OC2(CCC1C)CC1CC(O2)CC=C(C)CC(C)/C=C/C=C2C3(C(C(=O)O1)C=C(C)C(C3C(C2=O)O)O)O	0.23	0.0
Compound_6	N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O	0.83	1.0
Compound_7	OC(=O)CC(c1ccc(cc1)Cl)(C(=O)O)Cn1cncn1	0.08	0.0
Compound_8	CCNC(=O)C(Oc1cccc2c1cccc2)C	0.13	0.0
Compound_9	CCN(C(=O)Cc1cc(O)c2c(c1C)cccc2)CC	0.45	0.0
Compound_10	COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C	0.17	0.0
Compound_11	CNC(=O)c1cccnc1S(=O)(=O)N	0.04	0.0
Compound_12	Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F	0.91	1.0
Compound_13	NC(=O)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F	0.21	0.0
Compound_14	CCCn1c(CC)nc2c1c(cc(c2)S(=O)(=O)N)N(=O)=O	0.07	0.0
Compound_15	CCCn1c(CC)nc2c1c(N)cc(c2)S(=O)(=O)N	0.04	0.0
Compound_16	CCc1[nH]c2c(n1)cc(cc2N(=O)=O)S(=O)(=O)N	0.2	0.0
Compound_17	CCCNc1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O	0.07	0.0
Compound_18	O=N(=O)c1cc(cc(c1O)N(=O)=O)S(=O)(=O)N	0.4	0.0
Compound_19	CCCN(c1c(cc(cc1N(=O)=O)S(=O)(=O)O)N(=O)=O)CCC	0.49	0.0
Compound_20	O=N(=O)c1cc(cc(c1N)N(=O)=O)S(=O)(=O)N	0.25	0.0
Compound_21	CCCN(c1c(N)cc(cc1N(=O)=O)S(=O)(=O)N)CCC	0.04	0.0
Compound_22	CCCN(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)CC(O)C	0.04	0.0
Compound_23	CCCN(c1c(N)cc(cc1N)S(=O)(=O)N)CCC	0.02	0.0
Compound_24	Nc1c(N)cc(cc1N)S(=O)(=O)N	0.18	0.0
Compound_25	CCCNc1c(N=Nc2cc(cc(c2NCCC)N(=O)=O)S(=O)(=O)N)cc(cc1N(=O)=O)S(=O)(=O)N	0.12	0.0
Compound_26	CCCn1n(CC)n(=O)c2c1c(cc(c2)S(=O)(=O)N)N(=O)=O	0.05	0.0
Compound_27	OC(C(=O)O)Cn1cncn1	0.02	0.0
Compound_28	OC(=O)C(=O)Cn1cncn1	0.02	0.0
Compound_29	OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1	0.46	0.0
Compound_30	O=C(Nc1ccccc1)NCc1ccc(cc1)Cl	0.95	1.0
Compound_31	Clc1ccc(cc1)C(=O)N(C(=O)Nc1ccccc1)C1CCCC1	0.6	1.0
Compound_32	O=C(Nc1ccccc1)NC1CCCC1	0.78	1.0
Compound_33	NC(=O)N(C1CCCC1)Cc1ccc(cc1)Cl	0.34	0.0
Compound_34	CCC(Nc1c(cc(c(c1N(=O)=O)C)C(=O)O)N(=O)=O)CC	0.05	0.0
Compound_35	CCC(Nc1c(N)cc(c(c1N(=O)=O)C)C)CC	0.27	0.0
Compound_36	COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O	0.35	0.0
Compound_37	FC(COc1cccc(c1S(=O)(=O)O)C(F)(F)F)F	0.73	1.0
Compound_38	FC(COc1cccc(c1S(=O)(=O)Nc1nc[nH]n1)C(F)(F)F)F	0.12	0.0
Compound_39	FC(COc1cccc(c1S(=O)(=O)Nc1n[nH]c(n1)C(=O)O)C(F)(F)F)F	0.07	0.0
Compound_40	N=CNS(=O)(=O)c1c(OCC(F)F)cccc1C(F)(F)F	0.15	0.0
Compound_41	Cn1nc(c(c1)C(=O)Nc1ccsc1C(CC(O)(C)C)C)C(F)(F)F	0.36	0.0
Compound_42	CC(CC([C]1(=C(C=[C](=O)O1)NC(=O)c1cn(nc1C(F)(F)F)C)O)C)C	0.15	0.0
Compound_43	CC(CC([C]1(=C(C=[C](=O)S1)NC(=O)c1cn(nc1C(F)(F)F)C)O)C)C	0.07	0.0
Compound_44	OC(=O)c1c[nH]nc1C(F)(F)F	0.08	0.0
Compound_45	CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C(=O)O)C	0.35	0.0
Compound_46	OCC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)CC(C)C	0.52	1.0
Compound_47	Cn1cc(c(n1)C(F)(F)F)C(=O)N	0.21	0.0
Compound_48	Cn1cc(c(n1)C(F)(F)F)C(=O)O	0.09	0.0
Compound_49	COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)O	0.88	1.0
Compound_50	O=C(Oc1cccc(c1)N)Nc1cccc(c1)C	0.84	1.0
Compound_51	COCNC(=O)c1ccccc1C(=O)O	0.46	0.0
Compound_52	COP(OC)O	0.76	1.0
Compound_53	COP(=O)(SCN1C(=O)c2c(C1=O)cccc2)OC	0.89	1.0
Compound_54	OCNC(=O)c1ccccc1C(=O)O	0.37	0.0
Compound_55	CS(=O)CNC(=O)c1ccccc1C(=O)O	0.28	0.0
Compound_56	O=C(c1ccccc1C(=O)O)NCS(=O)(=O)C	0.1	0.0
Compound_57	CSCNC(=O)c1ccccc1C(=O)O	0.19	0.0
Compound_58	O=C(c1ccccc1C(=O)O)NCS(=O)(=O)O	0.25	0.0
Compound_59	COCN1C(=O)c2c(C1=O)cccc2	0.31	0.0
Compound_60	O=C1N(CS(=O)C)C(=O)c2c1cccc2	0.68	1.0
Compound_61	O=C1N(CS(=O)(=O)C)C(=O)c2c1cccc2	0.61	1.0
Compound_62	SCN1C(=O)c2c(C1=O)cccc2	0.49	0.0
Compound_63	CSCN1C(=O)c2c(C1=O)cccc2	0.42	0.0
Compound_64	O=C1N(CS(=O)O)C(=O)c2c1cccc2	0.22	0.0
Compound_65	OC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F	0.41	0.0
Compound_66	COC(=O)C(c1ccccc1COc1cccc(n1)C(F)(F)F)O	0.19	0.0
Compound_67	COC(=O)C(=O)c1ccccc1COc1cccc(n1)C(F)(F)F	0.63	1.0
Compound_68	CCC(c1ccccc1COc1cccc(n1)C(F)(F)F)C(=O)O	0.09	0.0
Compound_69	COc1cccc(n1)C(F)(F)F	0.87	1.0
Compound_70	COC=C(c1ccccc1COc1cccc(n1)C(F)(F)F)C(=O)OC	0.57	1.0
Compound_71	OC(=O)c1ccccc1COc1cccc(n1)C(F)(F)F	0.17	0.0
Compound_72	CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC	0.05	0.0
Compound_73	O=C(N(C)C)Oc1nc(N)nc(c1C)C	0.73	1.0
Compound_74	CCN(C(=N)N)CC	0.18	0.0
Compound_75	OC1=CC(=O)CC(C1)C(=O)O	0.4	0.0
Compound_76	Oc1ccc(cc1)Oc1nc2ccc(cc2nc1O)Cl	0.84	1.0
Compound_77	Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl	0.98	1.0
Compound_78	OC(=O)C(Oc1ccc(cc1)Oc1nc2ccc(cc2nc1O)Cl)C	0.7	1.0
Compound_79	Clc1ccc2c(c1)ncc(n2)O	0.98	1.0
Compound_80	CC1C[NH+]=CN1	0.01	0.0
Compound_81	CC1Cn2c(=N1)ssc2=S	0.33	0.0
Compound_82	CCCOc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1C(=O)O	0.05	0.0
Compound_83	O=C1NS(=O)(=O)c2c1c(O)ccc2	0.12	0.0
Compound_84	Cn1c(OCCC)nn(c1=O)C(=O)N	0.03	0.0
Compound_85	COc1cccc2c1C(=O)NS2(=O)=O	0.33	0.0
Compound_86	O=C(c1cc(Cl)cc(c1)Cl)NC(C(=O)C)(C)C	0.8	1.0
Compound_87	C=C1OC(=NC1(C)C)c1cc(Cl)cc(c1)Cl	0.64	1.0
Compound_88	CCCn1c(OCCC)nc2c(c1=O)cccc2	0.01	0.0
Compound_89	CCCn1c(=O)[nH]c2c(c1=O)cc(cc2)I	0.03	0.0
Compound_90	CCCn1c(=O)[nH]c2c(c1=O)cccc2	0.01	0.0
Compound_91	CCCN(C(=O)S(=O)Cc1ccccc1)CCC	0.38	0.0
Compound_92	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1cc(O)ccc1CCC(F)(F)F	0.11	0.0
Compound_93	FC(CCc1ccccc1S(=O)(=O)N)(F)F	0.4	0.0
Compound_94	Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F	0.08	0.0
Compound_95	Cc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F	0.08	0.0
Compound_96	NC(=NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F)N	0.11	0.0
Compound_97	Cc1nc(O)nc(n1)O	0.14	0.0
Compound_98	Cc1nc(N)nc(n1)O	0.6	1.0
Compound_99	N=C(NC(=O)N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F	0.02	0.0
Compound_100	CSc1ncnn1CC(C1(Cl)CC1)(Cc1ccccc1Cl)O	0.76	1.0
Compound_101	Clc1ccccc1CC(C1(Cl)CC1)(Cn1ncnc1S(=O)(=O)O)O	0.58	1.0
Compound_102	Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O	0.13	0.0
Compound_103	Oc1cccc(c1Cl)CC(C1(Cl)CC1)(Cn1cncn1)O	0.29	0.0
Compound_104	Oc1cccc(c1CC(C1(Cl)CC1)(Cn1ncnc1)O)Cl	0.35	0.0
Compound_105	CC1=NNC(=O)N(C1)N	0.05	0.0
Compound_106	O=Cc1ccc(nc1)O	0.69	1.0
Compound_107	Cn1c(=O)c(C)n[nH]c1=O	0.02	0.0
Compound_108	Cc1n[nH]c(=O)n(c1=O)N	0.06	0.0
Compound_109	CC1=NNC(=O)N(C1O)/N=C/c1cccnc1	0.03	0.0
Compound_110	O=c1ccc(c[nH]1)/C=N/n1c(=O)[nH]nc(c1=O)C	0.06	0.0
Compound_111	CC1=NNC(=O)N(C1O)/N=C/c1ccc(=O)[nH]c1	0.03	0.0
Compound_112	CC1=NNC(=O)N(C1)/N=C/c1ccc(=O)[nH]c1	0.02	0.0
Compound_113	C=C1N=NC(=O)N(C1)N	0.09	0.0
Compound_114	COC(=O)Nc1ccccc1COC1NN(CC1OC1OC(C(=O)O)C(C(C1O)O)O)c1ccc(cc1)Cl	0.04	0.0
Compound_115	COc1cc(c(cc1Cl)F)c1n[nH]c(c1Cl)OC(F)F	0.57	1.0
Compound_116	FC(Oc1n(C)nc(c1Cl)c1cc(O)c(cc1F)Cl)F	0.82	1.0
Compound_117	COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C	0.84	1.0
Compound_118	OC(=O)COc1cc(c(cc1Cl)F)c1n[nH]c(c1Cl)OC(F)F	0.16	0.0
Compound_119	COc1cc(Cl)nnc1c1ccccc1	0.95	1.0
Compound_120	CCCCCCCCSC(=O)O	0.91	1.0
Compound_121	Cc1cc(C)nc(n1)Nc1ccccc1N(=O)=O	0.67	1.0
Compound_122	Cc1nc(Nc2ccccc2)n(=O)c(c1)C	0.4	0.0
Compound_123	Cc1nc(Nc2ccc(cc2)N(=O)=O)nc(c1)C	0.95	1.0
Compound_124	COc1nccc(c1S(=O)(=O)Nc1nn2c(n1)nc(cc2O)O)C(F)(F)F	0.36	0.0
Compound_125	COc1cc(O)nc2n1nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F	0.47	0.0
Compound_126	COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F	0.33	0.0
Compound_127	COc1cc(O)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F	0.48	0.0
Compound_128	N#CNS(=O)(=O)c1c(OC)nccc1C(F)(F)F	0.16	0.0
Compound_129	COc1nccc(c1S(=O)(=O)O)C(F)(F)F	0.92	1.0
Compound_130	COc1nccc(c1S(=O)(=O)N)C(F)(F)F	0.1	0.0
Compound_131	OC1=C(Cl)C(=O)c2c(C1=O)cccc2	0.85	1.0
Compound_132	O=C1C=C(N)C(=O)c2c1cccc2	0.5	0.0
Compound_133	Fc1ccc(cc1)Oc1c(O)cnc2c1c(Cl)cc(c2)Cl	0.97	1.0
Compound_134	OC(=O)[C@@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.77	1.0
Compound_135	COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N	0.29	0.0
Compound_136	COc1cc(OC)nc(n1)Nc1ncccc1S(=O)(=O)CC	0.59	1.0
Compound_137	Clc1cc(Cl)cc(c1)C1(O)C(=O)OC2(C1O)CCCCC2	0.52	1.0
Compound_138	Clc1cc(Cl)cc(c1)C1=C(O)C2(OC1=O)CCCCC2	0.49	0.0
Compound_139	Clc1cc(Cl)cc(c1)C1(O)C(=O)OC2(C1=O)CCCCC2	0.63	1.0
Compound_140	O=C1OC2(CCCCC2)C(=O)OC1c1cc(Cl)cc(c1)Cl	0.55	1.0
Compound_141	OC1CC[C@]2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C	0.04	0.0
Compound_142	O[C@@H]1CC[C@@]2(CC1)NC(=O)C(=C2O)c1cc(C)ccc1C	0.12	0.0
Compound_143	CO[C@@H]1CC[C@@]2(CC1)NC(=O)C(=C2OC1=C(C(=O)N[C@@]21CC[C@H](CC2)OC)c1cc(C)ccc1C)c1cc(C)ccc1C	0.05	0.0
Compound_144	CO[C@@H]1CC[C@@]2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C(=O)O	0.02	0.0
Compound_145	CO[C@@H]1CC[C@@]2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C	0.02	0.0
Compound_146	CO[C@@H]1CC[C@@](CC1)(NC(=O)C(=O)c1cc(C)ccc1C)C(=O)O	0.03	0.0
Compound_147	CO[C@@H]1CC[C@@](CC1)(NC(=O)C(c1cc(C)ccc1C)O)C(=O)O	0.03	0.0
Compound_148	O=C1CCC2(CC1)NC(=O)C(=C2O)c1cc(C)ccc1C	0.1	0.0
Compound_149	O=C1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C	0.04	0.0
Compound_150	CCCN(CC(CO)O)CC	0.3	0.0
Compound_151	O=C1CCC(CC1)C(C(=O)O)(C)C	0.13	0.0
Compound_152	CCCNCC1COC2(O1)CCC(CC2)C(C(=O)O)(C)C	0.02	0.0
Compound_153	CCNCC1COC2(O1)CCC(CC2)C(C(=O)O)(C)C	0.01	0.0
Compound_154	CCCN(CC1COC2(O1)CCC(CC2)C(CO)(C)C)CC	0.02	0.0
Compound_155	COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC	0.1	0.0
Compound_156	CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2	0.05	0.0
Compound_157	CCS(=O)(=O)c1nc2n(c1S(=O)(=O)N)cccc2	0.09	0.0
Compound_158	CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2	0.04	0.0
Compound_159	CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)N)cccc2	0.02	0.0
Compound_160	OC(C(C(C)(C)C)(Cn1ncnc1)O)Cc1ccc(cc1)Cl	0.67	1.0
Compound_161	O/C(=C\C(C(C)(C)C)(Cn1ncnc1)O)/c1ccc(cc1)Cl	0.29	0.0
Compound_162	O=C(c1ccc(cc1)Cl)CC(C(C)(C)C)(Cn1ncnc1)O	0.82	1.0
Compound_163	OC(Cn1cncn1)CCc1ccc(cc1)Cl	0.66	1.0
Compound_164	O=C(Cn1cncn1)CCc1ccc(cc1)Cl	0.69	1.0
Compound_165	CC(C1(CCC(=O)O1)Cn1ncnc1)(C)C	0.21	0.0
Compound_166	OC(=O)CCC(C(C)(C)C)(Cn1cncn1)O	0.06	0.0
Compound_167	O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C	0.49	0.0
Compound_168	O=C(c1n(C)nc(c1Cl)C(=O)C)NCc1ccc(cc1)C(C)(C)C	0.66	1.0
Compound_169	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C(=O)O)(C)C)C	0.38	0.0
Compound_170	CCc1nn(c(c1Cl)C(=O)O)C	0.4	0.0
Compound_171	CCc1nn(c(c1Cl)C(=O)N)C	0.64	1.0
Compound_172	OC(=O)C(c1ccc(cc1)CNC(=O)c1n(C)nc(c1Cl)C(O)C)(C)C	0.23	0.0
Compound_173	NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F	0.56	1.0
Compound_174	OCc1c(F)c(F)c(c(c1F)F)C	0.36	0.0
Compound_175	Fc1c(C)c(F)c(c(c1F)C(=O)O)F	0.62	1.0
Compound_176	O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C(=O)O	0.37	0.0
Compound_177	Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F	0.67	1.0
Compound_178	Oc1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.88	1.0
Compound_179	OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O	0.25	0.0
Compound_180	O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C	0.74	1.0
Compound_181	COc1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.86	1.0
Compound_182	CCC(=N)C1=C(O)CC(CC1=O)C1CCOCC1	0.07	0.0
Compound_183	CCc1oc2c(n1)C(=O)CC(C2)C1CCOCC1	0.35	0.0
Compound_184	Nc1nc(nc(n1)O)NC(C(=O)O)(C)C	0.16	0.0
Compound_185	CCNc1nc(nc(n1)O)NC(C(=O)O)(C)C	0.02	0.0
Compound_186	Oc1nc2NC(C(n2c(=O)n1)O)(C)C	0.05	0.0
Compound_187	COC(=O)c1csc(c1S(=O)(=O)N)C	0.65	1.0
Compound_188	OC(=O)c1csc(c1S(=O)(=O)N)C	0.31	0.0
Compound_189	O=C1NS(=O)(=O)c2c1csc2C	0.45	0.0
Compound_190	COc1nn(c(=O)n1C)C(=O)N	0.05	0.0
Compound_191	OC(=O)c1sccc1S(=O)(=O)N	0.21	0.0
Compound_192	O=C(NC(=O)NS(=O)(=O)c1ccsc1C(=O)O)NC(=O)NC(=O)C	0.03	0.0
Compound_193	COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)O	0.11	0.0
Compound_194	Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O	0.07	0.0
Compound_195	O=C1NS(=O)(=O)c2c1scc2	0.34	0.0
Compound_196	COc1nc(NC(=O)N)nc(n1)C	0.27	0.0
Compound_197	COC(=O)NC(=S)Nc1ccccc1NC(=S)N	0.77	1.0
Compound_198	COC(=O)NC(=O)Nc1cccc2c1nc(s2)NC(=O)OC	0.62	1.0
Compound_199	COC(=O)NC(=S)Nc1cccc2c1nc(s2)NC(=O)OC	0.5	0.0
Compound_200	COC(=O)NC(=O)Nc1ccccc1NC(=S)NC(=O)OC	0.84	1.0
Compound_201	O=c1nc2[nH]c3c(n2c(=O)[nH]1)cccc3	0.02	0.0
Compound_202	COP(=S)(Oc1c(Cl)cc(cc1Cl)C)O	0.42	0.0
Compound_203	COP(=O)(Oc1c(Cl)cc(cc1Cl)C)O	0.75	1.0
Compound_204	OCc1cc(Cl)c(c(c1)Cl)O	0.74	1.0
Compound_205	OCc1cc(Cl)c(c(c1)Cl)OP(=S)(OC)OC	0.76	1.0
Compound_206	COP(=S)(Oc1c(Cl)cc(cc1Cl)C(=O)O)OC	0.66	1.0
Compound_207	COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC	0.94	1.0
Compound_208	CN(S(=O)(=O)Nc1ccc(cc1)C(=O)O)C	0.19	0.0
Compound_209	CNS(=O)(=O)Nc1ccc(cc1)C(=O)O	0.26	0.0
Compound_210	OSC(Cl)(Cl)F	0.91	1.0
Compound_211	FC(S(=O)(=O)O)(Cl)Cl	0.94	1.0
Compound_212	CNS(=O)(=O)Nc1ccc(cc1)C	0.87	1.0
Compound_213	FC(=S)Cl	0.94	1.0
Compound_214	CCC(=N)C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C	0.29	0.0
Compound_215	CCc1nc2c(o1)CC(CC2=O)c1c(C)cc(cc1C)C	0.7	1.0
Compound_216	OC(=O)CC(c1c(C)cc(cc1C)C)CC(=O)O	0.23	0.0
Compound_217	CCC(=NOCC)C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C(=O)O	0.16	0.0
Compound_218	Clc1ccc(cc1)OC(C(C(C(=O)O)(C)C)O)n1cncn1	0.38	0.0
Compound_219	OC(C(n1ncnc1)Oc1ccc(cc1)Cl)C(=O)O	0.09	0.0
Compound_220	OC(C(=O)O)C(=O)n1cncn1	0.02	0.0
Compound_221	OC(=O)C(=O)n1cncn1	0.04	0.0
Compound_222	OC(C(C(=O)O)O)O	0.03	0.0
Compound_223	O=CC(C(=O)O)O	0.06	0.0
Compound_224	OC(n1cncn1)C(=O)C(=O)O	0.02	0.0
Compound_225	OC(n1cncn1)C(=O)O	0.03	0.0
Compound_226	OCn1cncn1	0.12	0.0
Compound_227	NC(n1cncn1)C(=O)O	0.04	0.0
Compound_228	OC(n1cncn1)C(C(=O)O)O	0.03	0.0
Compound_229	ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)O	0.09	0.0
Compound_230	ClCCOc1ccccc1S(=O)(=O)N	0.22	0.0
Compound_231	ClCCOc1ccccc1S(=O)(=O)NC(=O)NC(=N)NC(=O)N	0.02	0.0
Compound_232	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O	0.21	0.0
Compound_233	Clc1ccc2c(c1)n(=O)nc(n2)N	0.5	0.0
Compound_234	Clc1ccc2c(c1)nnc(n2)n1cncc1	0.93	1.0
Compound_235	CNc1nc(C)nc(n1)O	0.39	0.0
Compound_236	COP(=O)(C(C(Cl)(Cl)Cl)O)O	0.14	0.0
Compound_237	ClC(=COP(=O)(O)O)Cl	0.28	0.0
Compound_238	OC(P(=O)(O)O)C(Cl)(Cl)Cl	0.2	0.0
Compound_239	CCCOCC(=O)Nc1ccc(cc1C(F)(F)F)Cl	0.87	1.0
Compound_240	CCCOC/C(=N/c1ccc(cc1C(F)(F)F)Cl)/NC=O	0.11	0.0
Compound_241	CCCOC/C(=N/c1ccc(cc1C(F)(F)F)Cl)/N	0.19	0.0
Compound_242	O=N(=O)c1cc(cc(c1O)N(=O)=O)C(F)(F)F	0.85	1.0
Compound_243	CCCn1c(CC)n(c2c1c(cc(c2)C(F)(F)F)N(=O)=O)[O]	0.07	0.0
Compound_244	CCCn1c(CC)nc2c1c(cc(c2)C(F)(F)F)N(=O)=O	0.3	0.0
Compound_245	CCc1[nH]c2c(n1)cc(cc2N(=O)=O)C(F)(F)F	0.68	1.0
Compound_246	CCCNc1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O	0.47	0.0
Compound_247	CCCNc1c(N=Nc2cc(cc(c2NCCC)N(=O)=O)C(F)(F)F)cc(cc1N(=O)=O)C(F)(F)F	0.64	1.0
Compound_248	CCCNc1c(N)cc(cc1N(=O)=O)C(F)(F)F	0.28	0.0
Compound_249	CNc1nc(OCC(F)(F)F)nc(n1)N	0.25	0.0
Compound_250	FC(COc1nc(N)nc(n1)N)(F)F	0.22	0.0
Compound_251	O=C1NS(=O)(=O)c2c1cccc2C	0.34	0.0
Compound_252	O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1	0.29	0.0
Compound_253	Clc1ccc(cc1)/C=C\1/[C](O)CC([C@]1(O)Cn1cncn1)(C)C	0.2	0.0
Compound_254	Clc1ccc(cc1)/C=C\1/[C@H](O)CC([C@]1(O)Cn1cncn1)(C)C	0.2	0.0
Compound_255	Clc1ccc(cc1O)/C=C\1/CCC(C1(O)Cn1cncn1)(C)C	0.35	0.0
Compound_256	NC(=N)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F	0.06	0.0
Compound_257	NC(c1ccc(cc1)Cl)CC(=O)O	0.01	0.0
Compound_258	O=C(c1ccc(cc1)Cl)CC(=O)O	0.78	1.0
Compound_259	OC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C	0.06	0.0
Compound_260	N#CC(c1cccc(c1)Oc1ccc(cc1)O)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.97	1.0
Compound_261	Oc1ccc(cc1)Oc1cccc(c1)C(=O)O	0.96	1.0
Compound_262	OC(=O)c1cc(Cl)c(c(c1)Cl)C	0.9	1.0
Compound_263	CCC(C(=O)C)(NC(=O)c1cc(Cl)c(c(c1)Cl)C)C	0.86	1.0
Compound_264	CCC(C(=O)C(=O)O)(NC(=O)c1cc(Cl)c(c(c1)Cl)C)C	0.11	0.0
Compound_265	C[C@H]([C@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C[C@H]([C@@H]1OC1(C)C)O	0.24	0.0
Compound_266	OC1=C2C(C)(C)C(=O)C=CC2(C)[C@@H]2C(C1=O)(C)C13OC1C[C@H]([C@@]3(CC2)C)c1ccoc1	0.28	0.0
Compound_267	CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1cocc1	0.59	1.0
Compound_268	OC(=O)C1=CCC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CCc1ccoc1)C	0.09	0.0
Compound_269	CC(=O)c1cc2C=CC(Oc2cc1O)(C)C	0.98	1.0
Compound_270	O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C	0.5	0.0
Compound_271	COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(C(O)(C)C)O	0.44	0.0
Compound_272	CCCCCCCCCCCCCc1cccc(c1C(=O)O)O	0.56	1.0
Compound_273	C[C@H]1CCC[C@H]2[C@]1(C)C[C@@]1(C2)C(=O)OCC1=C	0.5	0.0
Compound_274	COCC12CCC(C34C2C(OC)C(C3N(C1)CC)C1(C2C4CC(C2O)C(C1)OC)O)OC	0.01	0.0
Compound_275	OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O	0.91	1.0
Compound_276	COc1cc2oc(=O)ccc2cc1CC=C(C)C	0.35	0.0
Compound_277	CC1CCC2(C1C1C(C1(C)C)CCC2C)O	0.31	0.0
Compound_278	O=C(C(C)C)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O	0.1	0.0
Compound_279	CC1CCC2([C@@]3([C@@H]1O)OC1(C4(C3(O)C(C2(C)C1)(O)C[C@]4(O)C(C)C)C)O)O	0.35	0.0
Compound_280	COC(=O)C1=COC2C3C1C=CC13OC(=O)C(C1O2)C(O)C	0.61	1.0
Compound_281	COC(=O)CC1C2(C)C(OC3C2=C(C)C(C3)c2cocc2)C(C2C1(C)C(=O)C=CC2(C)C(=O)OC)O	0.5	0.0
Compound_282	OCC1OC(OC2OC=C3C4C2C(=CC4OC3=O)COC(=O)SC)C(C(C1O)O)O	0.42	0.0
Compound_283	Cn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C	0.49	0.0
Compound_284	Oc1ccc(cc1)C([C@@H](c1coc2c(c1=O)c(O)cc(c2)O)C(=O)c1c(O)cc(cc1O)O)c1ccc(cc1)O	0.99	1.0
Compound_285	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)C	0.95	1.0
Compound_286	O[C@H]1C2CC[C@@H]3[C@]1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)[C@H]3[C@@H](C1(C)C)O3)O)C[C@@]2(C)O	0.38	0.0
Compound_287	COC[C@]12CCC(C34[C@@H]2C(OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4CC([C@@H]2O)[C@H]([C@@H]1O)OC)O)O	0.01	0.0
Compound_288	CC1=CCC(CC1)C(=C)C	0.59	1.0
Compound_289	COc1c(CC=C(C)C)c(=O)n(c2c1cccc2O)C	0.54	1.0
Compound_290	C=CCC12C=C(OC)C(=O)C=C1OC(C2C)c1ccc2c(c1)OCO2	0.36	0.0
Compound_291	CCCC(C1(CC)C(=O)NC(=NC1=O)[O-])C	0.02	0.0
Compound_292	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.04	0.0
Compound_293	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.26	0.0
Compound_294	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.2	0.0
Compound_295	CCOC(=O)C1(CCN(CC1)CCc1ccc(cc1)N)c1ccccc1	0.02	0.0
Compound_296	O=C1CC[C@]2(C(=C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C	0.56	1.0
Compound_297	Clc1ccccc1CC(N)(C)C	0.59	1.0
Compound_298	O=c1cc(n(n1c1ccccc1)C)C	0.08	0.0
Compound_299	CCC(C#C)(C=CCl)O	0.14	0.0
Compound_300	Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)C	0.07	0.0
Compound_301	CCC(C(c1ccccc1)(c1ccccc1)CC(N(C)C)C)OC(=O)C	0.0	0.0
Compound_302	CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=O)CC1)(C)C)(C)C	0.1	0.0
Compound_303	CN[C@H]([C@H](c1ccccc1)O)C	0.01	0.0
Compound_304	II	0.99	1.0
Compound_305	[O-][Mn](=O)(=O)=O	0.95	1.0
Compound_306	O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.03	0.0
Compound_307	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)C(C)C)Cc1ccccc1)Cc1ccccc1)CC(=O)O)Cc1nc[nH]c1)NC(=O)[C@H](CC(=O)O)N	0.01	0.0
Compound_308	CC(=Cc1ccccc1)N(=O)=O	0.93	1.0
Compound_309	N#CC1(CCCCC1)N1CCCCC1	0.14	0.0
Compound_310	CCC(=O)O[C@@]1(CCN(C[C@H]1C)C)c1ccccc1	0.03	0.0
Compound_311	Clc1ccc2c(c1)[C@@H](C)CNCC2	0.01	0.0
Compound_312	OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	0.0	0.0
Compound_313	[O-][Mn](=O)(=O)=O	0.95	1.0
Compound_314	CCOC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C	0.01	0.0
Compound_315	Cc1ccc(c(c1)C(=O)N1CCN(CC[C@H]1C)c1oc2c(n1)cc(cc2)Cl)n1nccn1	0.03	0.0
Compound_316	CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1cccs1	0.02	0.0
Compound_317	C[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1OC1CCCCO1)CC[C@@H]1[C@]3(C)Cc2cn[nH]c2C1	0.12	0.0
Compound_318	CC[C@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.15	0.0
Compound_319	CN1CCCC[C@@H]1Cn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.05	0.0
Compound_320	O=C(Nc1c2CCCCc2nc2c1c(C)c(o2)C)CN1CCCC1=O	0.01	0.0
Compound_321	COc1ccc2c(c1)c(CCN(C)C)co2	0.11	0.0
Compound_322	CN1CC[C@]23[C@@H]4[C@H]1Cc1c2c(O[C@@]3(C)C(=O)CC4)c(cc1)O	0.04	0.0
Compound_323	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)c1ccccc1)C	0.92	1.0
Compound_324	CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)OC(=O)C	0.01	0.0
Compound_325	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl	0.96	1.0
Compound_326	NC1(CCCCC1)c1ccccc1	0.2	0.0
Compound_327	COc1ccc(cc1)C(=O)c1c[nH]c2c1cccc2	0.97	1.0
Compound_328	[O-]C(=O)C[N+](C)(C)C	0.01	0.0
Compound_329	CC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1	0.02	0.0
Compound_330	FCCCCCn1cc(c2c1cc(cc2)N(=O)=O)C(=O)c1cccc2c1cccc2	0.36	0.0
Compound_331	CCOC(=O)C1(CCN(CC1)CCOCc1ccccc1)c1ccccc1	0.03	0.0
Compound_332	CCN(CCn1c(Cc2ccc(cc2)Cl)nc2c1ccc(c2)N(=O)=O)CC	0.46	0.0
Compound_333	Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1F	0.01	0.0
Compound_334	CCCOc1c(OC)cc(cc1OC)CCN	0.14	0.0
Compound_335	CNCCc1ccc2c(c1)OCO2	0.56	1.0
Compound_336	CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OCc1ccccc1	0.06	0.0
Compound_337	CN1CC[C@]23[C@@H]4[C@H]1Cc1c2c(O[C@H]3[C@@](CC4)(C)O)c(cc1)O	0.02	0.0
Compound_338	O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C=C1C)C)CC[C@]1([C@H]3CC[C@@H]1O)C	0.06	0.0
Compound_339	CN(C1(CCCCC1)CNC(=O)c1ccc(c(c1)Cl)Cl)C	0.07	0.0
Compound_340	CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC	0.1	0.0
Compound_341	Oc1cccc(c1)C1(CCCCC1)N1CCCCC1	0.09	0.0
Compound_342	COc1ccc(cc1C(=O)O)CN([C@H](c1ncc([nH]1)c1ccccc1)C)C(=O)[C@H](Cc1c(C)cc(cc1C)C(=O)N)N	0.0	0.0
Compound_343	O=C(C1(CC1)c1ccc2c(c1)OC(O2)(F)F)Nc1ccc(c(n1)c1cccc(c1)C(=O)O)C	0.01	0.0
Compound_344	O=C(Nc1c(C)cccc1C)CN1CCCCC1	0.01	0.0
Compound_345	CCC(c1ccccc1)NC	0.07	0.0
Compound_346	CCCCCn1ccc2c1cccc2	0.45	0.0
Compound_347	CCC(=O)N1CCN(CC1)C(=O)c1ccccc1	0.21	0.0
Compound_348	CCCCCCc1nn(c(n1)c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl	0.78	1.0
Compound_349	CC1CNCCN1Cc1ccccc1	0.04	0.0
Compound_350	O=C1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.86	1.0
Compound_351	CCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1ccc(c2)OC	0.73	1.0
Compound_352	ONC(=O)CS(=O)C(c1ccc(cc1)F)c1ccc(cc1)F	0.39	0.0
Compound_353	COC=C([C@H]1C[C@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)C(=O)OC	0.09	0.0
Compound_354	COc1cc(F)c(cc1CC(N)C)OC	0.78	1.0
Compound_355	CC1NCC(OC1c1ccccc1)C	0.01	0.0
Compound_356	CCN(C(C(=O)c1ccc(cc1)C)C)CC	0.03	0.0
Compound_357	NCCc1cc(OC)c(c(c1)OC)OCC(=C)C	0.28	0.0
Compound_358	CCOc1c(OC)cc(cc1OC)CC(N)C	0.63	1.0
Compound_359	CCCCCn1cc(cc1c1ccc(cc1)F)C(=O)c1cccc2c1cccc2	0.52	1.0
Compound_360	NCCc1cc(OC)c(cc1OC)F	0.07	0.0
Compound_361	CCNC(C(=O)c1ccc2c(c1)OCO2)CC	0.23	0.0
Compound_362	COc1ccc(c(c1)CCNCc1ccccc1O)OC	0.13	0.0
Compound_363	CC(c1cccc(c1OCOP(=O)(O)O)C(C)C)C	0.43	0.0
Compound_364	COc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)C	0.03	0.0
Compound_365	COc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)N(CC1)C	0.03	0.0
Compound_366	CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)O	0.01	0.0
Compound_367	C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C	0.12	0.0
Compound_368	CCC[C@]([C@H]1C[C@]23C=C[C@]1(OC)[C@H]1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C	0.54	1.0
Compound_369	O=C1CN=C(c2c(N1CC1CC1)ccc(c2)N(=O)=O)c1ccccc1Cl	0.03	0.0
Compound_370	O=C1CC[C@]2(C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.25	0.0
Compound_371	CCC[C@]([C@H]1C[C@]23CC[C@]1(OC)[C@H]1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C	0.24	0.0
Compound_372	CCC[C@]([C@H]1C[C@]23C=C[C@]1(OC)[C@H]1[C@]43CCN([C@@H]2Cc2c4c(O1)c(cc2)OC(=O)C)C)(O)C	0.11	0.0
Compound_373	CO[C@]12C=C[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O	0.2	0.0
Compound_374	COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccc(cc1)F	0.01	0.0
Compound_375	CC(Cc1ccc(cc1)C)N	0.13	0.0
Compound_376	NC1Cc2c(C1)c1OCOc1cc2	0.73	1.0
Compound_377	CCNC(Cc1ccc2c(c1)occ2)C	0.13	0.0
Compound_378	COc1ccc(cc1)CNCCc1cc(OC)c(cc1OC)Cl	0.12	0.0
Compound_379	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.0	0.0
Compound_380	OC(=O)[C@@H]1N2[C@H](O/C/1=C\CO)CC2=O	0.01	0.0
Compound_381	O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C	0.01	0.0
Compound_382	Cc1ccc(c(c1)C)Sc1ccccc1N1CCNCC1	0.0	0.0
Compound_383	CCC[C@H]1CN(C(=O)C1)[C@H](C(=O)N)CC	0.09	0.0
Compound_384	NC(=O)OC[C@H](c1ccccc1Cl)O	0.03	0.0
Compound_385	O=C(N1C[C@H](C[C@H]1C(=O)O)Sc1ccccc1)[C@@H](CSC(=O)c1ccccc1)C	0.01	0.0
Compound_386	OCCN1C(=O)C(O)N=C(c2c1ccc(c2)Cl)c1ccccc1F	0.01	0.0
Compound_387	O=C(CS(=O)Cc1ccco1)NCC=CCOc1nccc(c1)CN1CCCCC1	0.01	0.0
Compound_388	CN(Cc1ccc(o1)CSCCN/C(=C/N(=O)=O)/NCc1ccc2c(c1)OCO2)C	0.01	0.0
Compound_389	C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C	0.07	0.0
Compound_390	NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCNC(=N)N)CO)CCCCN)C(=O)N)CO)[C@H](O)C	0.03	0.0
Compound_391	CCC1(C(=O)NC(=O)NC1=O)C1=CC2CC(C1)CC2	0.03	0.0
Compound_392	CCCOC(=O)c1ccc(cc1)C	0.96	1.0
Compound_393	N#Cc1ccc2c(c1)CO[C@@]2(CCCN(C)C)c1ccc(cc1)F	0.94	1.0
Compound_394	CC[N+](C(CC(c1ccccc1)c1ccccc1)C)(C)C	0.04	0.0
Compound_395	OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	0.29	0.0
Compound_396	OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.1	0.0
Compound_397	CC(=C)CNc1ccc(cc1)[C@@H](C(=O)O)C	0.25	0.0
Compound_398	CN1CCN2[C@@H](C1)c1cccn1Cc1c2cccc1	0.01	0.0
Compound_399	O[C@@H](COc1cccc2c1oc(c2)C(=O)C)CNC(C)C	0.0	0.0
Compound_400	O[C@H](COc1cc(Cl)ccc1Cl)CNC(C)(C)C	0.05	0.0
Compound_401	N#Cc1ccc2c(c1)N(C[C@@H](CN(C)C)C)c1c(S2)cccc1	0.02	0.0
Compound_402	CCN([C@H](C=C(c1cccs1)c1cccs1)C)CC	0.34	0.0
Compound_403	CN([C@H](C=C(c1cccs1)c1cccs1)C)C	0.41	0.0
Compound_404	CCc1ccc(cc1)C(=O)[C@@H](CN1CCCCC1)C	0.05	0.0
Compound_405	C[C@H](Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_406	COc1ccc(cc1OC1CCCC1)/C(=N/OC(=O)N)/C	0.01	0.0
Compound_407	O=C([C@](c1ccccc1)(C1CCCC1)O)O[C@H]1CC[N+](C1)(C)C	0.01	0.0
Compound_408	OC(=O)[C@H](c1ccc(cc1)c1ccccc1)C	0.41	0.0
Compound_409	C[N+]1(C)CCN(CC1)C[C@@](c1ccccc1)(C1CCCCC1)O	0.0	0.0
Compound_410	O[C@@H](c1cc(O)cc(c1)O)CNC(C)C	0.01	0.0
Compound_411	NC[C@@H]1C[C@]1(c1ccccc1)C(=O)N(CC)CC	0.01	0.0
Compound_412	OC(=O)[C@H](c1ccc(cc1)C=C1CCCCC1=O)C	0.79	1.0
Compound_413	O[C@@H](Cn1ccnc1N(=O)=O)CN1CCCCC1	0.05	0.0
Compound_414	COc1ccc(cc1Cc1cnc2c(c1C)c(N)nc(n2)N)OC	0.28	0.0
Compound_415	Cc1ccc2c(c1)c1CCC[C@H]3c1n2CCN3	0.06	0.0
Compound_416	C[C@H]1CCC2=C(C1)c1c(OC(=O)C)cc(cc1OC2(C)C)C	0.41	0.0
Compound_417	C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2c1cc(OC)cc2)O	0.02	0.0
Compound_418	O=C1NOC[C@@H]1/N=C/c1ccc(cc1)/C=N/[C@@H]1CONC1=O	0.01	0.0
Compound_419	O[C@@H](COc1cccc2c1SCCC2)CNC(C)(C)C	0.02	0.0
Compound_420	COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC	0.15	0.0
Compound_421	Oc1ccc(cc1)C[C@@H]1NCCc2c1cc(O)c(c2)O	0.03	0.0
Compound_422	COc1cc(OC)ccc1C=C1CCCN=C1c1cccnc1	0.04	0.0
Compound_423	CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C	0.03	0.0
Compound_424	COc1cc2cc(oc2c(c1)Br)C1CCNCC1	0.04	0.0
Compound_425	C1CN=C(N1)COc1ccccc1C1CC1	0.0	0.0
Compound_426	CC(c1cccc(c1NC(=O)CN(CC(=O)O)CC(=O)O)C(C)C)C	0.01	0.0
Compound_427	N1CCN(CC1)c1cccc2c1OCCO2	0.01	0.0
Compound_428	Clc1cccc(c1)NC(=O)N=C1N=C(CN1C)O	0.08	0.0
Compound_429	CSc1ccc(cc1)OCc1ncc(n1C)N(=O)=O	0.35	0.0
Compound_430	OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)F)n1cc(C)c(=O)[nH]c1=O	0.0	0.0
Compound_431	NC(=N)c1ccc(cc1)/C=C/c1ccc(cc1O)C(=N)N	0.23	0.0
Compound_432	CCN[C@@H](Cc1cccc(c1)C(F)(F)F)C	0.07	0.0
Compound_433	CN1C[C@H]2[C@H]3CC(=O)N[C@]2(CC1)Oc1c3cc(Cl)cc1	0.02	0.0
Compound_434	ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl	0.02	0.0
Compound_435	Clc1cccc(c1)N1CCN(CC1)CCc1n[nH]c(c1)C	0.29	0.0
Compound_436	Nc1nc(C)c(c(n1)N)c1ccc(c(c1)Cl)Cl	0.22	0.0
Compound_437	N[C@@H](C(=O)O)Cc1ccccc1	0.01	0.0
Compound_438	Fc1cc2[C@]3(CCOc2cc1)NC(=O)NC3=O	0.02	0.0
Compound_439	CCN(CCOc1ccc(cc1)Cc1ccccc1)CC	0.2	0.0
Compound_440	CC(=CCn1cnc(c2c1ncn2)N)C	0.12	0.0
Compound_441	Cc1ccc(c(c1)OCC1=NCCN1)C(C)C	0.01	0.0
Compound_442	Clc1ccc(cc1)[C@H]1OCc2c1cnc(c2O)C	0.88	1.0
Compound_443	Clc1ccc2c(c1)[C@H]1CN(C[C@@H]1c1c(O2)cccc1)C	0.0	0.0
Compound_444	Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H](C=C1)CO	0.0	0.0
Compound_445	Fc1ccc(cc1)Cn1c(NC2CCNCC2)nc2c1cccc2	0.0	0.0
Compound_446	O=C1NC(=O)[C@@]2(N1)C[C@H](Oc1c2cc(F)cc1)C(=O)N	0.09	0.0
Compound_447	Clc1ccc(c(c1)c1nc(N)nc(n1)N)Cl	0.93	1.0
Compound_448	Clc1ccc(cc1Cl)[C@@]12CNC[C@H]2C1	0.1	0.0
Compound_449	CC[C@@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O	0.03	0.0
Compound_450	C1CCC2(C1)C1CN(CC2CN(C1)CC1CC1)CC1CC1	0.0	0.0
Compound_451	O=C(Nc1c(C)cccc1C)CN1CCCC1=O	0.02	0.0
Compound_452	CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N	0.6	1.0
Compound_453	Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2	0.05	0.0
Compound_454	COc1nc(c(c(c1Cl)OC)Cl)C(Cl)(Cl)Cl	0.89	1.0
Compound_455	CN1CCc2c([C@@H]3[C@@H]1CCc1c3cccc1)cc(c(c2)Cl)O	0.01	0.0
Compound_456	COc1ccc(nn1)N1CCN(CC1)c1cccc(c1)C	0.02	0.0
Compound_457	O=C1[C@H](CCc2c1c1cccc3c1n2CCC3)Cn1ccnc1C	0.06	0.0
Compound_458	Fc1ccc(cc1)CC1CCN(CC1)C[C@H](c1ccc(cc1)Cl)O	0.05	0.0
Compound_459	CC(C(=O)c1c(nn2c1cccc2)C(C)C)C	0.08	0.0
Compound_460	O=C1CN2[C@@H](N1)CCC2=O	0.08	0.0
Compound_461	C[C@H](CCc1ccccc1)NC[C@@H](c1ccc(c(c1)C(=O)N)O)O	0.01	0.0
Compound_462	O=C1[C@H](CCc2c1c1ccccc1n2C)Cn1ccnc1C	0.0	0.0
Compound_463	NCC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.06	0.0
Compound_464	OC(=O)C(OCc1nn(c2c1cccc2)Cc1ccccc1)(C)C	0.04	0.0
Compound_465	N#CC(=NNc1ccc(cc1)C1=NNC(=O)C[C@@H]1C)C#N	0.11	0.0
Compound_466	OC(=O)CCc1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O	0.02	0.0
Compound_467	Cc1cc2c(s1)nc(nc2c1ccccc1F)N1CCNCC1	0.06	0.0
Compound_468	O=C(c1cnn2c1nccc2c1ccncc1)c1ccccn1	0.19	0.0
Compound_469	Oc1ccc(cc1)CCNc1nc(N)n2c(n1)nc(n2)c1ccco1	0.02	0.0
Compound_470	OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1	0.01	0.0
Compound_471	C#Cc1c[nH]c(=O)[nH]c1=O	0.11	0.0
Compound_472	CCCN(n1cc(c2c1cccc2)C)c1ccncc1F	0.71	1.0
Compound_473	Fc1ccc(cc1)Cc1ccc(s1)C#C[C@H](N(C(=O)N)O)C	0.04	0.0
Compound_474	O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1	0.01	0.0
Compound_475	OCc1nccc(n1)N1CCN(CC1)S(=O)(=O)N(C)C	0.03	0.0
Compound_476	O[C@@H](CN1CCCCC1)CON=C(c1cccnc1)Cl	0.03	0.0
Compound_477	N[C@H](c1ccccc1)Cc1ccccn1	0.83	1.0
Compound_478	C=C1CCN(CC1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C	0.04	0.0
Compound_479	N#Cc1c(N)cccc1S(=O)(=O)c1cc(C)cc(c1)C	0.8	1.0
Compound_480	O=S(=O)(c1cccc2c1ccnc2)N1CCNCCC1	0.01	0.0
Compound_481	O=C(c1ccc2c(c1)nccn2)N1CCCCC1	0.05	0.0
Compound_482	Cc1ncccc1OC[C@@H]1CCCN1	0.01	0.0
Compound_483	COc1ccc(cc1CN(c1cnc2c(c1)c(N)nc(n2)N)C)OC	0.03	0.0
Compound_484	Nc1nc(=O)n(cc1F)[C@H]1O[C@H](C=C1)CO	0.0	0.0
Compound_485	Nc1nccc(n1)c1n(cnc1c1ccc(cc1)F)C1CCNCC1	0.06	0.0
Compound_486	N[C@H](C(=O)N1CCCC1)C(C)C	0.03	0.0
Compound_487	N#Cc1cc(ccc1OCC(C)(C)C)n1ncc(c1)C(=O)O	0.82	1.0
Compound_488	NC(=O)C(c1ccccc1)(c1ccccc1)CCn1ccnc1C	0.01	0.0
Compound_489	Clc1ccc(cc1)Nc1nnc(c2c1cccc2)Cc1ccncc1	0.42	0.0
Compound_490	CCc1ccc(c(c1)CC(=O)O)Nc1c(F)c(F)cc(c1F)F	0.11	0.0
Compound_491	CCC(Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(=O)O)CC	0.01	0.0
Compound_492	OC(=O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2	0.02	0.0
Compound_493	N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)cc(cc1C)C	0.52	1.0
Compound_494	N1CCN(CC1)c1nc2c(n1Cc1ccccc1)cccc2	0.0	0.0
Compound_495	Cc1ccc2c(c1Sc1ccncc1)c(=O)[nH]c(n2)N	0.05	0.0
Compound_496	CC(=O)Nc1ccc(cc1)C(=O)NC(C)(C)C	0.88	1.0
Compound_497	OC(=O)[C@@H](c1ccc(c(c1)F)c1ccccc1)C	0.12	0.0
Compound_498	CC[C@H](SSc1ncc[nH]1)C	0.72	1.0
Compound_499	N#Cc1cccc(c1)S(=O)(=O)Nc1ccc(c2c1[nH]cc2C#N)C	0.38	0.0
Compound_500	N#Cc1ccc(cc1)C(=O)NCCc1cc(C)cc(n1)N	0.05	0.0
Compound_501	CC(Cc1ccc(cc1)[C@H](/C(=N/S(=O)(=O)C)/O)C)C	0.09	0.0
Compound_502	Clc1ccc(cc1)NC(=O)c1ccccc1NCc1ccncc1	0.26	0.0
Compound_503	CN1CCN(CC1)c1cccc2c1oc(=O)[nH]2	0.0	0.0
Compound_504	NC(=O)c1cnc2n1CCc1c(C32CCNCC3)cccc1	0.0	0.0
Compound_505	OC(=O)[C@H](Cc1c(O)nsc1C(C)(C)C)N	0.02	0.0
Compound_506	CN(CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C	0.01	0.0
Compound_507	NC(=O)CNC1Cc2c(C1)cccc2	0.02	0.0
Compound_508	CCCc1c(=O)[nH]c2c(c1OC1CCCCC1)cc(cc2)Cl	0.08	0.0
Compound_509	O=C(Nc1ccc(cc1)C(=N)N)Nc1ccc(cc1)Oc1ccccc1	0.26	0.0
Compound_510	C[C@H]1SC[C@]2(O1)CN1CCC2CC1	0.02	0.0
Compound_511	C[C@@H]1SC[C@]2(O1)CN1CCC2CC1	0.02	0.0
Compound_512	O=Cc1c(cccc1O)OCc1ccc(cc1)C(=O)O	0.8	1.0
Compound_513	C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O	0.97	1.0
Compound_514	C1CN=C(N1)[C@H]1COc2c(O1)cccc2	0.0	0.0
Compound_515	CCC(n1ccc2c1ccc1c2c(N)nc(n1)N)CC	0.08	0.0
Compound_516	O=C(c1c[nH]c2c(c1=O)scc2)N[C@H]1CN2CCC1CC2	0.0	0.0
Compound_517	NC(=N)c1sc2c(c1)c(I)ccc2	0.33	0.0
Compound_518	SC[C@@H](C(=O)O)NC(=O)C(S)(C)C	0.05	0.0
Compound_519	COc1ccc2c(c1)N(C[C@@H](CN(C)C)C)c1c(S2)cccc1	0.01	0.0
Compound_520	Fc1ccc(cc1)c1cncc(c1)CNC[C@H]1CCc2c(O1)cccc2	0.04	0.0
Compound_521	Nc1nc(nc(c1)Cl)S[C@H](c1ncc2c(c1)cco2)C	0.49	0.0
Compound_522	CCc1nn(c2c1CCn1c2nnc1c1cccs1)C1CCCC1	0.19	0.0
Compound_523	CC(=O)Oc1ccccc1C(=O)Oc1cccc(c1)CON(=O)=O	0.81	1.0
Compound_524	ONC(=O)CCOc1ccc(cc1)c1ccc(cc1)C#N	0.1	0.0
Compound_525	C[C@H]1CNCCCN1S(=O)(=O)c1cccc2c1c(C)cnc2	0.01	0.0
Compound_526	O=C1Nc2ccccc2c2c(C1)c1cc(ccc1[nH]2)N(=O)=O	0.02	0.0
Compound_527	C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2)O	0.03	0.0
Compound_528	C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc(c1Cl)Cl)O	0.13	0.0
Compound_529	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	0.0	0.0
Compound_530	OC(=O)CCCn1c2c3ccccc3C(=O)c2c2c(c1=O)cccc2	0.04	0.0
Compound_531	CNCc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F	0.01	0.0
Compound_532	C[C@H]1CN=C(c2c(O1)ccs2)N	0.01	0.0
Compound_533	O=C[C@@H](NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)O)CC(=O)O	0.01	0.0
Compound_534	Fc1ccc2c(c1)c(OC#CC1CC1)c(c(=O)[nH]2)C(C)C	0.19	0.0
Compound_535	CCOC(=O)c1c(C)nn(c1C)c1cccc(c1)N(=O)=O	0.54	1.0
Compound_536	CC[C@H](c1ccccc1)C(=O)Nc1ccncc1	0.46	0.0
Compound_537	CC(=CCNc1ncnc2c1nc[nH]2)C	0.1	0.0
Compound_538	C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)N	0.1	0.0
Compound_539	O=C(C1CC1)Nc1sc2c(c1C(=O)N)CCCC2	0.09	0.0
Compound_540	OC(=O)[C@@H](Cc1cn(c2c1cccc2)C)N	0.01	0.0
Compound_541	Clc1ccc(cc1C(=O)Nc1ccccc1)N(=O)=O	0.64	1.0
Compound_542	OC(=O)[C@@H]1CSC(N1)(C)C	0.01	0.0
Compound_543	OC(=O)/C=C/c1ccc(cc1)O	0.1	0.0
Compound_544	CCC(=C(c1ccc(cc1)O)CC)c1ccc(cc1)O	0.92	1.0
Compound_545	O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)C(C)C	0.02	0.0
Compound_546	O=C(Cn1ccnc1N(=O)=O)NCc1ccccc1	0.1	0.0
Compound_547	Cc1c2OC(C)(C)CCc2c(c(c1C)O)C	0.55	1.0
Compound_548	N[C@H](C(=O)O)Cc1c[nH]c2c1cc(F)cc2	0.03	0.0
Compound_549	OC(=O)[C@H](Cc1c[nH]c2c1c(F)ccc2)N	0.02	0.0
Compound_550	CCOC(=O)c1cc2ccc(cc2oc1=O)O	0.61	1.0
Compound_551	O=C(Cc1c[nH]c2c1cccc2)NCC(=O)O	0.01	0.0
Compound_552	NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N	0.05	0.0
Compound_553	Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccccc1	0.99	1.0
Compound_554	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cccc2	0.99	1.0
Compound_555	COc1cc(/C=C/C(=O)O)ccc1O	0.81	1.0
Compound_556	Nc1ncc(s1)Cc1ccccc1	0.84	1.0
Compound_557	OC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C	0.07	0.0
Compound_558	OC(=O)c1ccc(cc1O)Nc1scc(n1)c1ccc(c(c1)C)F	0.33	0.0
Compound_559	NC(=O)c1cc(Br)cnc1	0.69	1.0
Compound_560	N=C(Nc1cc(ccc1Cl)C(F)(F)F)NC(=N)N	0.02	0.0
Compound_561	COc1ccc2c(c1/C=N/NC(=O)c1ccc(c(c1)O)O)cccc2	0.24	0.0
Compound_562	Nc1nc2CCSCc2c(n1)C	0.31	0.0
Compound_563	OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N	0.01	0.0
Compound_564	COc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)C	0.15	0.0
Compound_565	N#Cc1cnn(c1N)c1ccc(cc1)Cl	0.79	1.0
Compound_566	NC(=O)[C@H]1CCCc2c1[nH]c1c2cc(cc1)Cl	0.27	0.0
Compound_567	n1ccc(cc1)CCc1c[nH]c2c1cccc2	0.67	1.0
Compound_568	O=C(Nc1ccccc1C(=O)O)COc1ccc(cc1)Cl	0.06	0.0
Compound_569	N[C@H](C(=O)O)Cc1ccccc1	0.01	0.0
Compound_570	Cc1nc(nc(c1Cl)NCCc1ccccc1)c1ccccn1	0.39	0.0
Compound_571	CCOC(=O)c1c(C)nn(c1C)c1ccccc1	0.7	1.0
Compound_572	CCOC(=O)c1c(C)n[nH]c1C	0.34	0.0
Compound_573	CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)N	0.24	0.0
Compound_574	Clc1ccc(cc1)NS(=O)(=O)c1ccsc1C(=O)O	0.83	1.0
Compound_575	ONC(=O)C[C@H]1Sc2ccccc2NC1=O	0.12	0.0
Compound_576	COc1cc(OC)cc(c1/C=C\1/C(=Nc2c1cccc2)O)OC	0.28	0.0
Compound_577	O=C(c1cccs1)NCCc1c(C)[nH]c2c1cccc2	0.08	0.0
Compound_578	Nc1nccc(n1)c1sc(nc1C)C	0.29	0.0
Compound_579	OC(=O)CCCc1onc(n1)c1cccc(c1)N(=O)=O	0.07	0.0
Compound_580	O=c1sn(c2c1cc(cc2)S(=O)(=O)N)C	0.08	0.0
Compound_581	CC(=O)c1sc(nc1C)Nc1ccccc1	0.44	0.0
Compound_582	OC[C@H](CC1CCCCC1)N	0.32	0.0
Compound_583	OC(=O)c1ccc(o1)c1ccccc1N(=O)=O	0.69	1.0
Compound_584	ClCCN([P@@]1(=O)NCCCO1)CCCl	0.55	1.0
Compound_585	NC(=N)Nc1ccc(cc1)C(=O)O	0.01	0.0
Compound_586	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O	0.98	1.0
Compound_587	Clc1ccc(c(c1)c1ccc(o1)C(=O)O)Cl	0.95	1.0
Compound_588	CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@H](CNC(C)C)O	0.0	0.0
Compound_589	Oc1ccc2c(c1)cc(c(c2)O)C(=O)O	0.56	1.0
Compound_590	NCc1ccc(cc1)F	0.56	1.0
Compound_591	OC[C@@H](C(=O)O)NC(=O)C	0.05	0.0
Compound_592	NCc1ccc(cc1)c1cccs1	0.65	1.0
Compound_593	NCc1ccc(s1)c1cccs1	0.84	1.0
Compound_594	ClCC[C@H](c1ccccc1)O	0.59	1.0
Compound_595	O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(cc1)Cl	0.05	0.0
Compound_596	Clc1cc(Cl)cc(c1)n1nc(nc1C)C(=O)O	0.59	1.0
Compound_597	Cc1ccc(cc1)Sc1cccc2c1c(N)nc(n2)N	0.39	0.0
Compound_598	OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C	0.11	0.0
Compound_599	O=C(Nc1ccc(cn1)Br)CCC(=O)O	0.01	0.0
Compound_600	COc1ccc2c(c1)c(CCC(=O)O)c[nH]2	0.02	0.0
Compound_601	OC(=O)[C@H]1CC(=O)N(C1)c1ccccc1O	0.02	0.0
Compound_602	NCC(=O)N[C@](c1ccccc1)(Cc1ccccc1)C	0.02	0.0
Compound_603	O=C1CC(C)(C)Cc2c1sc(n2)N1CCOCC1	0.01	0.0
Compound_604	Clc1cc(ccc1c1ccc(o1)C(=O)O)N(=O)=O	0.59	1.0
Compound_605	ON=C1c2cc(OCC(=O)O)ccc2c2c1cc(OCC(=O)O)cc2	0.16	0.0
Compound_606	N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCC2	0.08	0.0
Compound_607	CC([C@@H](C(=O)Nc1ccncc1)NC(=O)C1CCCCC1)C	0.04	0.0
Compound_608	CC(C[C@@H](C(=O)O)NC(=O)c1ccco1)C	0.02	0.0
Compound_609	Oc1ccc2c(c1Br)oc(=O)c(c2C)Br	0.81	1.0
Compound_610	COc1ccccc1c1ccc(o1)C(=O)O	0.75	1.0
Compound_611	Clc1ccccc1c1ccc(o1)C(=O)O	0.95	1.0
Compound_612	CS(=O)(=O)Nc1cccc2c1nccc2	0.04	0.0
Compound_613	OC(=O)[C@H](Cc1ccccc1)CC(=O)O	0.12	0.0
Compound_614	OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)Oc1n2ccc(=O)n1	0.02	0.0
Compound_615	OCCc1c(=O)oc2c(c1C)ccc(c2)O	0.72	1.0
Compound_616	Cn1c(=O)ccc2c1cccc2	0.03	0.0
Compound_617	OC(=O)c1ccc(cc1)NS(=O)(=O)C	0.77	1.0
Compound_618	OC(=O)c1c(oc(c1C(=O)O)c1ccccc1)c1ccccc1	0.64	1.0
Compound_619	OC(=O)c1ccc(o1)c1ccccc1C(F)(F)F	0.85	1.0
Compound_620	OC(=O)CNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1	0.01	0.0
Compound_621	CC[C@H]([C@@H](C(=O)O)N)C	0.02	0.0
Compound_622	Clc1oc(=O)c2c(c1Cl)cccc2	0.85	1.0
Compound_623	O[C@H]1C=Cc2c([C@H]1O)cccc2	0.98	1.0
Compound_624	N[C@H](C(=O)O)Cc1ccc(cc1)I	0.02	0.0
Compound_625	C[C@@H](C(=O)O)CC	0.64	1.0
Compound_626	OC(=O)[C@H](Cc1cccc2c1cccc2)N	0.02	0.0
Compound_627	OC[C@H](C(C)C)N	0.15	0.0
Compound_628	O=C1CCCc2c1n(C(=O)C)c1c2cccc1	0.11	0.0
Compound_629	Nc1ncnc(c1)Nc1ccc(cc1)S(=O)(=O)N	0.07	0.0
Compound_630	C[C@H](C(=O)O)Cc1ccccc1	0.42	0.0
Compound_631	O=C1CNC(=O)[C@H]2N1CCC2	0.01	0.0
Compound_632	COc1cc(Br)c(cc1C[C@@H](N)C)OC	0.76	1.0
Compound_633	Clc1ccc(cn1)[C@H]1C[C@H]2N[C@@H]1CC2	0.07	0.0
Compound_634	CN[C@@H](C(=O)O)CC(C)C	0.01	0.0
Compound_635	Cn1c(=N)cc[nH]c1=O	0.02	0.0
Compound_636	C[C@@H](Cc1ccc2c(c1)OCO2)N	0.88	1.0
Compound_637	Cc1ccc(nc1)c1ccc(cn1)C	0.6	1.0
Compound_638	C=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O	0.03	0.0
Compound_639	OC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	0.02	0.0
Compound_640	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1	0.03	0.0
Compound_641	Fc1cccc(c1S(=O)(=O)N)F	0.66	1.0
Compound_642	CO[C@H]1CNCC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N	0.02	0.0
Compound_643	C[C@@H](Cc1c[nH]c2c1cccc2)N	0.25	0.0
Compound_644	Brc1cc(cc(c1O)Br)c1ccccc1	1.0	1.0
Compound_645	CC(NC[C@@H](c1ccc(c(c1)Cl)Cl)O)C	0.03	0.0
Compound_646	O=c1cc(c2ccccc2)c2c(o1)c(O)c(cc2)O	0.9	1.0
Compound_647	OCc1cccc(c1F)F	0.32	0.0
Compound_648	Clc1ccc(cc1)C(=O)c1c(N)sc2c1CCCC2	0.4	0.0
Compound_649	NNC(=O)c1cn2c(n1)c1ccccc1cc2	0.32	0.0
Compound_650	CN1CCN(CC1)NC(=S)Nc1ccc(cc1)S(=O)(=O)N	0.07	0.0
Compound_651	Fc1ccc(cc1)C(=O)c1sc(nc1N)Nc1cccc(c1)Cl	0.46	0.0
Compound_652	OC(=O)Cn1c(cc2c1cccc2)C(=O)Nc1scc(n1)c1ccccc1Cl	0.29	0.0
Compound_653	FC(c1cccc(c1)N1CCN(CC1)CCc1nnc2n1C[C@H]1[C@@H]2CCC1)(F)F	0.01	0.0
Compound_654	O=C(N(c1cnccn1)C1CCN(CC1)CCc1ccccc1)c1ccco1	0.01	0.0
Compound_655	Clc1ccc(cc1)C(=O)c1c(Cl)cc(cc1Cl)Cn1nnc(c1N)C(=O)N	0.01	0.0
Compound_656	Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2C	0.0	0.0
Compound_657	CCOC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C	0.06	0.0
Compound_658	Fc1ccc(cc1)C(=C1CCN(CC1)CCc1c(C)nc2n(c1=O)ccs2)c1ccc(cc1)F	0.0	0.0
Compound_659	O=C(c1ccc(cc1)C(=O)O)Nc1ccc2c(c1)C(C)(C)CCC2(C)C	0.64	1.0
Compound_660	CCC(=O)N(C1(CCN(CC1)CCn1nnn(c1=O)CC)c1ccccc1)c1ccccc1F	0.02	0.0
Compound_661	OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2	0.01	0.0
Compound_662	NC(=O)OCc1nc(c(n1Cc1ccncc1)Sc1cc(Cl)cc(c1)Cl)C(C)C	0.24	0.0
Compound_663	OC(=O)Cn1cc(c2c1cccc2)Cc1sc2c(n1)c(F)c(cc2F)F	0.02	0.0
Compound_664	OC(=O)[C@H](CC(=O)c1ccc(cc1)c1ccc(cc1)Cl)CSc1ccccc1	0.2	0.0
Compound_665	FC(c1cccc(c1)C1=CCN(CC1)CCc1ccc2c(c1)cccc2)(F)F	0.0	0.0
Compound_666	OC(=O)[C@H](NS(=O)(=O)c1ccc(s1)C#Cc1ccc(cc1)C)Cc1c[nH]c2c1cccc2	0.04	0.0
Compound_667	ONC(=O)[C@@H]1N(CCSC1(C)C)S(=O)(=O)c1ccc(cc1)Oc1ccncc1	0.12	0.0
Compound_668	ONC(=O)[C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)OCc1ccccc1	0.11	0.0
Compound_669	CO/N=C\1/CN(CC21CNC2)c1nc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O	0.0	0.0
Compound_670	OC[C@@H](C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C	0.04	0.0
Compound_671	OC[C@@H](C(C)C)Nc1nc(Nc2ccc(c(c2)Cl)C(=O)O)c2c(n1)n(cn2)C(C)C	0.01	0.0
Compound_672	CCOc1ccc(cc1)c1nn2c(c1c1ccc(cc1)S(=O)(=O)C)cccn2	0.24	0.0
Compound_673	OCCc1cc(ccc1O)[C@H](CN[C@H]1CCc2c(C1)cc(cc2)OCC(=O)N(C)C)O	0.0	0.0
Compound_674	CN(CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2)C	0.01	0.0
Compound_675	Fc1c(Oc2cccc(c2)C(=N)N)nc(c(c1C)F)Oc1cccc(c1)C(=N)N	0.08	0.0
Compound_676	COC1=CC(=O)c2c(C1=O)c(COc1ccc(cc1)N(=O)=O)c(n2C)C	0.19	0.0
Compound_677	CN(C[C@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)O)C	0.02	0.0
Compound_678	Fc1cccc(c1)C1=C(OC(C1=O)(C)C)c1ccc(cc1)S(=O)(=O)N	0.08	0.0
Compound_679	NC(=N)c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)Cn1c(C)nc2c1cccc2	0.01	0.0
Compound_680	CC(=O)N(Cc1cc(ccc1N)C(=O)N(Cc1cc2c(n1C)cccc2)C)C	0.09	0.0
Compound_681	O=C(Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1=O)(F)F)NCc1ccccc1F	0.0	0.0
Compound_682	Cc1nc2c(n1c1ccc(cc1)Cn1c(=O)sc3c1cccc3)ccnc2	0.23	0.0
Compound_683	c1cc(Oc2ccc3c(c2)OCO3)nc(n1)Oc1ccc(cc1)n1cncc1	0.17	0.0
Compound_684	CSc1ccc(cc1)Oc1ccc(cc1CN(C)C)S(=O)(=O)N	0.01	0.0
Compound_685	N#Cc1ccc(cc1)Nc1nc(CO)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br	0.23	0.0
Compound_686	C[C@H](c1ccc(cc1)c1ccc(cc1)CCNS(=O)(=O)C)CNS(=O)(=O)C(C)C	0.18	0.0
Compound_687	ONC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccc2c(c1)cccc2	0.05	0.0
Compound_688	CN1CCN(CC1)NC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1c1sc(nc1C)C	0.04	0.0
Compound_689	Cc1ccc(cc1)Cn1nc([nH]c1=O)CCCc1ccc(cc1)OC(C(=O)O)(C)C	0.01	0.0
Compound_690	Nc1nc(N)c2c(n1)ccc(c2C)c1ccccc1	0.85	1.0
Compound_691	CN(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C	0.01	0.0
Compound_692	Oc1ccc2c(c1)c(=O)c(c(o2)c1cc(Br)c(c(c1)Br)O)C	0.92	1.0
Compound_693	O=C1NC(=O)[C@]2(C1)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1c2cc(F)cc1	0.02	0.0
Compound_694	CCN1CCN(CC1)c1nc2CCCCCCc2c(c1)c1ccc(cc1)F	0.0	0.0
Compound_695	O=c1oc2c(c(=O)n1c1ccccn1)N(C)S(=O)(=O)c1c2cccc1	0.26	0.0
Compound_696	CCNc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)OC	0.01	0.0
Compound_697	COc1ccc(cc1)S(=O)(=O)Nc1cccnc1Nc1ccc(cc1)O	0.16	0.0
Compound_698	O=C(c1ccc2c(c1)NCCCC2)CCC1CCN(CC1)Cc1ccccc1	0.0	0.0
Compound_699	OC1=NC(=O)[C@]2(C1)C(=O)N(Cc1ccc(cc1F)Br)C(=O)c1n2ccc1	0.01	0.0
Compound_700	OC(=NS(=O)(=O)c1ccc2c(c1)CCO2)Nc1ccc(c(c1)Cl)Cl	0.1	0.0
Compound_701	COc1cc(NCc2ccc3c(c2C)c(N)nc(n3)N)cc(c1OC)OC	0.12	0.0
Compound_702	COc1ccc(cc1OC1CCCC1)C(=O)Nc1c(Cl)cncc1Cl	0.37	0.0
Compound_703	COc1ccc2c(c1)CN(CCS2)C(=O)CCN1CCC(CC1)Cc1ccccc1	0.0	0.0
Compound_704	CCOc1cc(ccc1OCC)c1scc(n1)c1cccc(n1)C(=O)O	0.43	0.0
Compound_705	Fc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=O)N1Cc2cccn2Cc2c1cccc2)C	0.07	0.0
Compound_706	Clc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F	0.38	0.0
Compound_707	Clc1c[nH]c2c1cccc2NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N	0.01	0.0
Compound_708	COC(=O)C1=C(C)NC(=C([C@H]1c1ccccc1N(=O)=O)C(=O)OCC(=O)C)C	0.14	0.0
Compound_709	Clc1ccc(cc1)CS[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1	0.23	0.0
Compound_710	O=C(c1cccnc1Nc1cccc(c1)C(F)(F)F)O[C@H]1OC(=O)c2c1cccc2	0.14	0.0
Compound_711	OC1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccc(cc1)F	0.02	0.0
Compound_712	Fc1ccc(c(c1)F)[C@]([C@H](n1cnc2c(c1=O)ccc(c2)Cl)C)(Cn1ncnc1)O	0.08	0.0
Compound_713	OC(=O)CCCN1CCC(CC1)O[C@H](c1ccccn1)c1ccc(cc1)Cl	0.0	0.0
Compound_714	CCn1ncnc1COc1nn2c(cc1C(C)(C)C)nnc2c1ccccc1F	0.28	0.0
Compound_715	COc1cccc2c1c(O)c(C(=O)N(c1ccc(cc1)C(F)(F)F)C)c(=O)n2C	0.06	0.0
Compound_716	OC(=O)c1ccc(cc1)c1cc2cccnc2c(n1)c1cccc(c1)N(=O)=O	0.48	0.0
Compound_717	O=C1NC(=O)C(=C1c1cn(c2c1ccc(c2)N(=O)=O)C)c1cn(c2c1cccc2)C	0.1	0.0
Compound_718	CCN(C(=O)Cn1c2nc(ncc2n(c1=O)C)c1ccccc1)Cc1ccccc1	0.01	0.0
Compound_719	CCOc1ccc(cc1)c1ccc(cc1)C(=O)C[C@@H](C(=O)O)CCN1C(=O)c2c(C1=O)cccc2	0.04	0.0
Compound_720	Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.09	0.0
Compound_721	CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)F)C#N	0.03	0.0
Compound_722	COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1cccnc1	0.07	0.0
Compound_723	Oc1c(cccc1c1ccccc1)c1[nH]c2c(c1)cc(c(c2)Cl)C(=N)N	0.36	0.0
Compound_724	Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)C(F)(F)F)C	0.11	0.0
Compound_725	CC=C1[C@H]2C=C(C[C@]1(/N=C/c1cc(Cl)cc(c1O)OC)c1c(C2)[nH]c(=O)cc1)C	0.35	0.0
Compound_726	CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CCC(CC1)(CC2)CCC(=O)O	0.01	0.0
Compound_727	COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@@H](CC2)NC(=O)C)OC	0.83	1.0
Compound_728	N#C[C@@H](c1c(Cl)cc(cc1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)F	0.02	0.0
Compound_729	CC(CCC(=O)C[C@@H]1N(c2ccc3c(n2)nc(cc3)Cl)C(=O)c2c1cccc2)C	0.24	0.0
Compound_730	CC[C@H]1C(=NN=C(c2c1cc(OC)c(c2)OC)c1ccc(c(c1)OC)OC)C	0.64	1.0
Compound_731	Clc1ccc2c(c1)N(CCCN1CCC(CC1)(C(=O)N)N1CCCCC1)c1ccccc1CC2	0.0	0.0
Compound_732	CCOC(=O)C1=C(C)NC(=C(C1c1cccc2c1non2)C(=O)OCC)C	0.14	0.0
Compound_733	COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1OC(=O)C)CCN(C)C	0.01	0.0
Compound_734	CN(C[C@@H](Cn1c2ccc(cc2c2c1ccc(c2)Br)Br)O)C	0.03	0.0
Compound_735	O=C(c1cccnc1)N/N=C/c1cc(Br)c(c(c1O)Br)O	0.04	0.0
Compound_736	Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br	0.07	0.0
Compound_737	c1ccc(cc1)NCc1cccnc1	0.89	1.0
Compound_738	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1)Br	0.08	0.0
Compound_739	N#Cc1c(NC(=O)c2cc(ccc2Cl)S(=O)(=O)N(CC)CC)sc2c1CCC2	0.76	1.0
Compound_740	CCN(S(=O)(=O)c1cc(ccc1Br)C(=O)Nc1ccccc1C(=O)O)CC	0.16	0.0
Compound_741	COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1cccs1	0.57	1.0
Compound_742	OC[C@@H](C(=O)O)N	0.03	0.0
Compound_743	OC[C@@H]1O[C@@]([C@@H]([C@H]1O)O)(O)CO	0.33	0.0
Compound_744	OC(=O)C[C@@H](C(=O)O)O	0.08	0.0
Compound_745	CC(=O)CC(=O)O	0.66	1.0
Compound_746	OC(=O)CC[C@H](C(=O)O)N	0.01	0.0
Compound_747	SC[C@@H]([C@H](CS)O)O	0.5	0.0
Compound_748	OC(=O)[C@H](Cc1ccc(c(c1)O)O)N	0.01	0.0
Compound_749	C[C@@H](C=O)O	0.78	1.0
Compound_750	OC(=O)C[C@H](C(=O)O)O	0.08	0.0
Compound_751	OC[C@@H]([C@H](CO)O)O	0.22	0.0
Compound_752	OCC([C@H](C(=O)O)O)(C)C	0.11	0.0
Compound_753	OC[C@@H](O)C	0.97	1.0
Compound_754	NC(C(=O)O)C(=O)O	0.02	0.0
Compound_755	O[C@@H]1CSSC[C@H]1O	0.31	0.0
Compound_756	OCc1cnc(nc1N)C	0.12	0.0
Compound_757	C[C@@H](C(=O)O)CN	0.04	0.0
Compound_758	CC(=O)CC[C@@H](C(=O)O)N	0.01	0.0
Compound_759	CC[C@]([C@H](C(=O)O)O)(O)C	0.18	0.0
Compound_760	OC(=O)[C@]1(O)C=Cc2c(O1)cccc2	0.36	0.0
Compound_761	OC(=O)[C@@H](C[C@@H](C(=O)O)N)C	0.01	0.0
Compound_762	OC(=O)C(=N)Cc1c[nH]c2c1cccc2	0.0	0.0
Compound_763	Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)[C@@H](CNC(C)(C)C)O	0.01	0.0
Compound_764	C[C@H](c1ccccc1)O	0.49	0.0
Compound_765	N[C@H]1C[C@@H]1c1ccccc1	0.01	0.0
Compound_766	COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)OC1CCCC1)C)/C(=N/S(=O)(=O)c1ccccc1C)/O	0.33	0.0
Compound_767	OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc(n1)C(=O)N	0.01	0.0
Compound_768	CC[N+](CC)(CC)CC	0.36	0.0
Compound_769	OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N	0.0	0.0
Compound_770	C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(O)(C)C)(C)C	0.81	1.0
Compound_771	OC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)CO	0.02	0.0
Compound_772	Oc1ccc(cc1)CCc1cc(O)cc(c1)O	0.97	1.0
Compound_773	COc1cc(=O)n(c2c1ccc1c2OCO1)C	0.18	0.0
Compound_774	COC(=O)[C@@H](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C	0.97	1.0
Compound_775	CC(=N)C(=O)O	0.05	0.0
Compound_776	OC(=O)CCC(=O)c1ccccc1C(=O)O	0.28	0.0
Compound_777	N[C@H](C(=O)O)C(=O)C	0.01	0.0
Compound_778	C[C@](C(=O)O)(CC)N	0.02	0.0
Compound_779	OC(=O)[C@H](Cn1ccc(=O)[nH]c1=O)N	0.0	0.0
Compound_780	OC(=O)[C@H]([C@@H](C(=O)O)C)N	0.01	0.0
Compound_781	OC(=O)[C@@H]([C@@H](C(=O)O)N)O	0.02	0.0
Compound_782	OC[C@@H](C(=O)O)NC(=O)c1cccc(c1O)O	0.02	0.0
Compound_783	CC([C@@H]([C@@H](C(=O)O)O)C(=O)O)C	0.14	0.0
Compound_784	OC(=O)C[C@@H]([C@](C(=O)O)(O)C)C(=O)O	0.05	0.0
Compound_785	OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N	0.0	0.0
Compound_786	CCC(=C(c1ccc(cc1)O)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.15	0.0
Compound_787	OC[C@@H]([C@@H](C(=O)CO)O)O	0.26	0.0
Compound_788	O=C(c1ccccc1)Nc1cc(Br)c(c(c1)Br)O	0.99	1.0
Compound_789	CCN(C(=O)c1c(sc2c1CCCC2)NC(=O)c1cccs1)CC	0.07	0.0
Compound_790	Cn1ccc(nc1=O)N	0.05	0.0
Compound_791	C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C	0.07	0.0
Compound_792	OC(=O)[C@H](c1cc(O)cc(c1)O)N	0.04	0.0
Compound_793	COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O	0.99	1.0
Compound_794	Nc1ccc(cc1)Sc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)N	0.51	1.0
Compound_795	NCC1(CCCC1)c1ccccc1	0.06	0.0
Compound_796	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2)O	0.98	1.0
Compound_797	O=C(Nc1ccc(cc1)I)NC1CCCCC1	0.66	1.0
Compound_798	N#Cc1c(O)nc(cc1c1ccccc1)c1cc(Br)ccc1O	0.88	1.0
Compound_799	O=N(=O)c1ccc(cc1)[C@H]1OC1	0.92	1.0
Compound_800	O=C(c1ccc(o1)C#Cc1ccccc1)Sc1n[nH]c(n1)C(F)(F)F	0.45	0.0
Compound_801	Nc1cncc(n1)Cl	0.94	1.0
Compound_802	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)cc(c1)Cl	0.12	0.0
Compound_803	Cc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1	0.22	0.0
Compound_804	Clc1ccc(cc1)Nc1ncccc1C(=O)O	0.12	0.0
Compound_805	Cc1sc2c(c1)n(c1c2cnn(c1=O)Cc1ccccc1F)C	0.01	0.0
Compound_806	O=C(N1CCC(CC1)c1onc(n1)c1cccs1)Cc1cccs1	0.02	0.0
Compound_807	COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2	0.24	0.0
Compound_808	Clc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C	0.1	0.0
Compound_809	Nc1nc(sc1C(=O)c1ccccc1)NC(C)(C)C	0.11	0.0
Compound_810	COc1ccc(c2c1c(C)cc(=O)n2C)OC	0.11	0.0
Compound_811	Nc1ccc2c(c1)ncn2c1cccc(c1)C	0.28	0.0
Compound_812	COc1ccc(cc1)Nc1nc(c(s1)C(=O)c1ccc(cc1)OC)N	0.23	0.0
Compound_813	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCC1(C)CCCCC1	0.47	0.0
Compound_814	COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)OC[C@H]1COC2(O1)CCN(CC2)c1ccc(cc1)Cl)C	0.09	0.0
Compound_815	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCc1nc2ccccc2c(=O)n1C	0.01	0.0
Compound_816	O=C(Nc1cc(C)cc(c1)C)Cc1ccc(cc1)OC(C(=O)O)(C)C	0.46	0.0
Compound_817	C1CCN(CC1)C[C@H]1CONC(=N1)c1cccnc1	0.03	0.0
Compound_818	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCN1c2ccccc2Oc2c1cccc2	0.1	0.0
Compound_819	C1CCC(CC1)(N1CCCC1)c1ccccc1	0.04	0.0
Compound_820	C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1	0.03	0.0
Compound_821	FC(COCC(F)(F)F)(F)F	0.89	1.0
Compound_822	O=CN(CC(=O)O)O	0.04	0.0
Compound_823	N1CCC(CC1)CCc1cc(nc2c1cccc2)c1ccccc1	0.28	0.0
Compound_824	O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)O)Cc1ccccc1	0.03	0.0
Compound_825	COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC	0.22	0.0
Compound_826	CNc1ncc(cc1C)c1ccc2c(c1C)n(cc(c2=O)C(=O)O)C1CC1	0.02	0.0
Compound_827	O=C1NC(=O)[C@H](S1)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1	0.46	0.0
Compound_828	Clc1ccc2c(c1)nc(s2)Cn1c(=O)ccn(c1=O)CC(=O)O	0.03	0.0
Compound_829	OC(=O)CNS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1	0.03	0.0
Compound_830	ONC(=O)[C@H]1N(CCCSC1(C)C)S(=O)(=O)c1ccc(cc1)OC	0.09	0.0
Compound_831	C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br	0.12	0.0
Compound_832	ONC(=O)C1(CCOCC1)CS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl	0.71	1.0
Compound_833	O=C(OCc1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccccc1N	0.1	0.0
Compound_834	ONC(=O)[C@H](N([P@](=O)(c1ccccc1)C)Cc1ccccc1)CC(C)C	0.36	0.0
Compound_835	COc1cc2c(ccnc2cc1OC)Oc1ccc(c(c1)Cl)NC(=O)Nc1noc(c1)C	0.01	0.0
Compound_836	N#Cc1ccc(cn1)C(=O)N1CCC2(CC1)N=C(N)c1c(N2)c(F)ccc1F	0.0	0.0
Compound_837	Clc1ccc(cc1)c1cnc2c(n1)c(ccc2)C(=O)N	0.58	1.0
Compound_838	Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)NOCC1CC1	0.07	0.0
Compound_839	COc1cc(OCC(=O)O)cc2c1c(=O)cc(o2)c1ccc(c(c1)OC)OC	0.55	1.0
Compound_840	OC(=O)[C@H](Cn1c(=O)[nH]c(=O)c2c1CCC2)N	0.0	0.0
Compound_841	ClCCN(=O)(c1ccc(cc1)C[C@@H](C(=O)O)N)CCCl	0.23	0.0
Compound_842	COc1nc(C)cnc1NS(=O)(=O)c1cccnc1c1ccc(cc1)c1nnco1	0.36	0.0
Compound_843	O=C1N=c2n(C31Cc1c(C3)cccc1)cccc2	0.01	0.0
Compound_844	Fc1ccc(cc1)c1ncoc1c1ccc2n(c1)c(nn2)C(C)C	0.17	0.0
Compound_845	Oc1ccc(cc1)C1=Cc2c(OC1)cc(cc2)O	0.99	1.0
Compound_846	OC[C@@H]1NC[C@@H]([C@H]1O)O	0.02	0.0
Compound_847	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)C(=O)CCc1nc(oc1C)c1ccccc1	0.2	0.0
Compound_848	CC(OC(=O)c1cc(ccc1Cl)NC(=O)C1=C(C)OCCS1)C	0.36	0.0
Compound_849	NS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc2n1cccc2	0.01	0.0
Compound_850	CN(C/C=C/C(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br)C	0.01	0.0
Compound_851	COc1ccc(cc1F)c1c(Cl)ncn1c1ccc(cc1)S(=O)(=O)N	0.19	0.0
Compound_852	O=C(Nc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)C(C)C)O)CC(=O)O	0.1	0.0
Compound_853	CN1CCC(CC1)Nc1ncc2c(n1)c(ncn2)Nc1ccc(c(c1)Cl)F	0.01	0.0
Compound_854	O=C1NC(=O)C(=C1c1cn(c2c1cccc2)C1CCN(CC1)Cc1ccccn1)c1cn(c2c1cccc2)C	0.01	0.0
Compound_855	OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)C(C)(C)C	0.06	0.0
Compound_856	OC(=O)c1cscn1	0.14	0.0
Compound_857	OC(=O)c1cccc2c1[nH]c(c2c1ccccc1)c1ccccc1	0.12	0.0
Compound_858	O=CCCC[C@@H](C(=O)O)N	0.02	0.0
Compound_859	O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O	0.39	0.0
Compound_860	NC(=O)C[C@H](C(=O)O)N	0.03	0.0
Compound_861	NC(=N)NCCCC[C@@H](C(=O)O)N	0.04	0.0
Compound_862	NCCCC[C@@H](C(=O)N)N	0.1	0.0
Compound_863	N[C@@H](C(=O)O)CCl	0.05	0.0
Compound_864	CSCC[C@@H](C(=O)O)NC(=O)C	0.03	0.0
Compound_865	CNCCCC[C@@H](C(=O)O)N	0.1	0.0
Compound_866	OCCCCC(=O)O	0.23	0.0
Compound_867	C[S@](=O)CC[C@@H](C(=O)O)N	0.01	0.0
Compound_868	CNC(=O)CC[C@@H](C(=O)O)N	0.01	0.0
Compound_869	OCC(=O)[C@@H]([C@H](COP(=O)(O)O)O)O	0.03	0.0
Compound_870	NC(=N)NCCC[C@@H](C(=O)O)NC(=O)CCC(=O)O	0.04	0.0
Compound_871	O[C@@H]1C[C@@H](O)[C@H](O[C@@H]1C)O	0.35	0.0
Compound_872	O=N(=O)c1ccc(cc1)OP(=O)(O)O	0.43	0.0
Compound_873	N=C(N[C@@H](C(=O)O)CC(=O)O)NCCC[C@@H](C(=O)O)N	0.02	0.0
Compound_874	NCCC[C@@H](C(=O)O)NC(=O)CCC(=O)O	0.01	0.0
Compound_875	O[C@@H]([C@H](c1c[nH]c2c1cccc2)O)COP(=O)(O)O	0.02	0.0
Compound_876	OC(=O)[C@H](CC[S@@](=O)(=N)C)N	0.02	0.0
Compound_877	OC(=O)[C@H](CCCNC(=N)N(C)C)N	0.02	0.0
Compound_878	OC(=O)CSC[C@@H](C(=O)O)N	0.01	0.0
Compound_879	CNC(=N)NCCC[C@@H](C(=O)O)N	0.02	0.0
Compound_880	OP(=O)(OCCCc1c[nH]c2c1cccc2)O	0.13	0.0
Compound_881	CCCCCCCc1cc(O)c2c(n1=O)cccc2	0.54	1.0
Compound_882	Cc1ncsc1CCOP(=O)(O)O	0.15	0.0
Compound_883	OC(=O)C[C@@H](C(=O)C(=O)O)C(=O)O	0.12	0.0
Compound_884	OC(=O)C(=O)/C=C/c1ccccc1O	0.58	1.0
Compound_885	Cc1noc(c1)CCCCCOc1ccc(cc1Cl)C1=NCCO1	0.06	0.0
Compound_886	Cc1noc(c1)CCCCCOc1ccc(cc1)C1=NCCO1	0.05	0.0
Compound_887	C[C@H]1COC(=N1)c1ccc(c(c1)Cl)OCCCCCCCc1onc(c1)C	0.07	0.0
Compound_888	Cc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1	0.05	0.0
Compound_889	C[C@H]1COC(=N1)c1ccc(cc1)OCCCCCc1onc(c1)C	0.07	0.0
Compound_890	CC[C@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C	0.04	0.0
Compound_891	Cc1noc(c1)CCCCCCCOc1ccc(cc1)C1=NCCO1	0.05	0.0
Compound_892	C[C@@H]1COC(=N1)c1ccc(cc1)OCCCCCCCc1onc(c1)C	0.06	0.0
Compound_893	Cc1noc(c1)CCCOc1c(Cl)cc(cc1Cl)C1=NCCO1	0.05	0.0
Compound_894	OC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)N	0.02	0.0
Compound_895	NC(=N)NCCC[C@@H](C(=O)O)NCCC(=O)O	0.02	0.0
Compound_896	NC(=N)NCCC[C@H](N1CCC1=O)C(=O)O	0.02	0.0
Compound_897	NC(=N)NC[C@H]1COC2(O1)CCCCC2	0.03	0.0
Compound_898	CCC(=O)O[C@@](c1ccccc1)([C@H](CN(C)C)C)Cc1ccccc1	0.01	0.0
Compound_899	COCCCOc1ccnc(c1C)C[S@](=O)c1nc2c([nH]1)cccc2	0.56	1.0
Compound_900	CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@@H](N(C)C)C)OC(=O)C	0.0	0.0
Compound_901	CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C	0.02	0.0
Compound_902	N[C@H](c1ccccc1)C(=O)N[C@@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl	0.02	0.0
Compound_903	N[C@H](C(=O)O)CCON	0.07	0.0
Compound_904	CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.01	0.0
Compound_905	O[C@@H]([C@@H](C(=O)C)O)COP(=O)(O)O	0.04	0.0
Compound_906	CC(=O)CSCCS(=O)(=O)O	0.12	0.0
Compound_907	C[N+](CCCCCCCCCC[N+](C)(C)C)(C)C	0.26	0.0
Compound_908	N#Cc1ccccc1OC[C@@H](CNCCNC(=O)Cc1ccc(cc1)O)O	0.01	0.0
Compound_909	O[C@H](COc1ccc(cc1)O)CNCCNC(=O)N1CCOCC1	0.0	0.0
Compound_910	OCc1nn(c(n1)NCCCOc1cccc(c1)CN1CCCCC1)C	0.01	0.0
Compound_911	NC(=O)CC[C@@H](C(=O)O)N	0.01	0.0
Compound_912	CSCC[C@@H](C(=O)O)N	0.01	0.0
Compound_913	N[C@H](C(=O)O)CCCN	0.02	0.0
Compound_914	OC(=O)c1cc(nc2c1c1[nH]c(cc1C(=O)C2=O)C(=O)O)C(=O)O	0.03	0.0
Compound_915	OCC(=O)C(=O)O	0.14	0.0
Compound_916	O[C@H]1CO[C@@H]([C@H]([C@@H]1O)O)O	0.39	0.0
Compound_917	OC[C@@H]([C@H](CC(=O)C(=O)O)O)O	0.06	0.0
Compound_918	OC[C@@H]([C@H]1OC(=O)C(=O)C1=O)O	0.16	0.0
Compound_919	OP(=O)(OCC[N+](C)(C)C)O	0.11	0.0
Compound_920	OC(=O)CC[C@@H](C(=O)O)NC(=O)C	0.04	0.0
Compound_921	N[C@H](C(=O)O)CCC[C@@H](C(=O)O)N	0.01	0.0
Compound_922	OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O	0.05	0.0
Compound_923	O[C@H]([C@H](CC(=O)C(=O)O)O)C(=O)O	0.07	0.0
Compound_924	OC(=O)C[N+](C)(C)C	0.01	0.0
Compound_925	OC[C@]1(O)OC[C@@H]([C@H]([C@@H]1O)O)O	0.17	0.0
Compound_926	NCCCC[C@@H](C(=O)CCl)NS(=O)(=O)c1ccc(cc1)C	0.17	0.0
Compound_927	OCC(C(=O)C(=O)O)(C)C	0.34	0.0
Compound_928	O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O)O	0.37	0.0
Compound_929	OC[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O	0.04	0.0
Compound_930	OC(=O)CCCCCC(=O)[C@@H](N)C	0.03	0.0
Compound_931	O=CCC[C@@H](C(=O)O)N	0.02	0.0
Compound_932	CC/C=C/C[C@@H]1[C@H](CCCCCCCC(=O)O)C=CC1=O	0.27	0.0
Compound_933	C=CCN(Cc1ccc(cc1)c1ccc(cc1)C(=O)c1ccc(cc1)Br)C	0.14	0.0
Compound_934	Fc1ccc(cc1)n1cc(c2c1cccc2)CCCCN1CCC2(CC1)OCc1c2cccc1	0.01	0.0
Compound_935	CCN(CCCCCCNc1cc(OC)cc2c1nccc2C)CC	0.03	0.0
Compound_936	NCCNc1ccc(c2c1C(=O)c1cnccc1C2=O)NCCN	0.03	0.0
Compound_937	C#CC[C@H](c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1cnc2c(n1)c(N)nc(n2)N	0.01	0.0
Compound_938	C[C@@H](C(=O)O)C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)O	0.02	0.0
Compound_939	CCOCn1c(=O)[nH]c(=O)c(c1Cc1ccccc1)C(C)C	0.1	0.0
Compound_940	OC/C=C/c1n(C)c2c(c1CO)C(=O)C(=CC2=O)N1CC1	0.02	0.0
Compound_941	OC(=O)CCCCO/N=C(\c1cccc(c1)C(F)(F)F)/c1cccnc1	0.0	0.0
Compound_942	Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F	0.02	0.0
Compound_943	CCCCN1CCC(CC1)CNC(=O)c1c2OCCCn2c2c1cccc2	0.01	0.0
Compound_944	NC(=N)NCc1cccc(c1)I	0.67	1.0
Compound_945	CCCCCCOc1cc(C)c(c(c1C)C)O	0.49	0.0
Compound_946	NC(=O)Cc1c(C)n(c2c1cc(OCCCP(=O)(O)O)cc2)Cc1ccccc1	0.04	0.0
Compound_947	CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN(CC)CC	0.13	0.0
Compound_948	O=C(NS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)Cc1c(cc(cc1C(C)C)C(C)C)C(C)C	0.74	1.0
Compound_949	OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O	0.01	0.0
Compound_950	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCCCCON(=O)=O)C	0.8	1.0
Compound_951	N#Cc1ccc2c(c1)c(CCCCN1CCN(CC1)c1ccc3c(c1)cc(o3)C(=O)N)c[nH]2	0.0	0.0
Compound_952	OCCOCn1cc(Sc2ccccc2)c(=O)[nH]c1=O	0.03	0.0
Compound_953	O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc2c1oc(cc2=O)c1[nH]nnn1	0.01	0.0
Compound_954	COc1cc(CCNC[C@@H](COc2cccc(c2)C)O)ccc1OC	0.02	0.0
Compound_955	O[C@H](CSc1scc(n1)c1ccc(s1)C(=O)N)CNC(C)(C)C	0.07	0.0
Compound_956	CCCCCCNC(=O)n1cc(F)c(nc1=O)O	0.0	0.0