Index	SMILES	Probability	Label
Compound_1	FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F	0.99	1.0
Compound_2	CCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_3	FC(C(C(=O)Nc1cc(cc(c1N)N(=O)=O)C(F)(F)F)(F)F)F	0.52	1.0
Compound_4	CO[Si](CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C)C	0.98	1.0
Compound_5	FC(C(C(C(C(C(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_6	FC(C(OC(F)(F)F)(F)F)(OC(C(OC(F)(F)F)(F)F)(F)F)F	0.8	1.0
Compound_7	FC1(F)C(F)(F)C(C1(F)Cl)(F)F	0.87	1.0
Compound_8	FC1(F)C(F)(F)C(F)(F)C2(C(C1(F)F)(F)C(F)(F)C(C2(F)F)(F)F)F	0.83	1.0
Compound_9	FC(C(C(Cl)(F)F)(F)F)(C(C(C(Cl)(F)F)(F)F)(F)F)F	0.82	1.0
Compound_10	FC(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.99	1.0
Compound_11	FC(S(=O)(=O)O)(C(F)(F)F)F	0.98	1.0
Compound_12	FC(C(C1(F)C(F)(F)C(F)(C(C(F)(F)F)(F)F)C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F	0.85	1.0
Compound_13	FC(C(C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F	0.85	1.0
Compound_14	FC(C(C(C(C(Cl)(Cl)F)(F)F)(Cl)F)(F)F)(C(Cl)(F)F)Cl	0.76	1.0
Compound_15	O=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NCCCN(=O)(C)C	0.26	0.0
Compound_16	[O-]C(=O)C[N+](CCCNS(=O)(=O)CCC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C	0.23	0.0
Compound_17	FC(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F	0.74	1.0
Compound_18	FC(=C(F)F)Cl	0.96	1.0
Compound_19	FC(C(F)(F)F)OC(F)(F)F	0.59	1.0
Compound_20	COC(C(F)(F)F)(F)F	0.71	1.0
Compound_21	FC1(F)OC(C(O1)(F)F)(F)F	0.64	1.0
Compound_22	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-])F	0.97	1.0
Compound_23	[O-]C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_24	[O-]C(=O)C[N+](CCCC(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C	0.67	1.0
Compound_25	[O-]C(=O)C[N+](CCCC(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C	0.67	1.0
Compound_26	[O-]C(=O)C[N+](CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C	0.51	1.0
Compound_27	[O-]C(=O)C[N+](CCC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)(C)C	0.5	0.0
Compound_28	[O-]C(=O)C[N+](CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)(C)C	0.5	0.0
Compound_29	[O-]C(=O)C[N+](CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)(C)C	0.33	0.0
Compound_30	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC[N+](CC(=O)[O-])(C)C	0.33	0.0
Compound_31	CCCC(C(F)(F)F)(F)F	0.94	1.0
Compound_32	FC(S(=O)(=O)NS(=O)(=O)C(C(F)(F)F)(F)F)(C(F)(F)F)F	0.94	1.0
Compound_33	[O-]C(=O)CCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCC[N+](CCC(=O)[O-])(C)C	0.15	0.0
Compound_34	O=C(CSCCC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NCCC[N+](CC(=O)[O-])(C)C	0.05	0.0
Compound_35	O=C(NCCC[N+](CC(=O)[O-])(C)C)CSCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.05	0.0
Compound_36	O=C(NCCC[N+](CC(=O)[O-])(C)C)CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.05	0.0
Compound_37	O=C(NCCC[N+](CC(=O)[O-])(C)C)CSCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.04	0.0
Compound_38	[O-]C(=O)C[N+](CCCNC(=O)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C	0.05	0.0
Compound_39	FC(C(C(F)(F)F)(F)F)(P(=O)(C(C(C(F)(F)F)(F)F)(F)F)O)F	0.92	1.0
Compound_40	C=CC(=O)OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.97	1.0
Compound_41	O=C(C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)Nc1ccc(cc1Br)N(=O)=O	0.91	1.0
Compound_42	FC(P(=O)(C(C(F)(F)F)(F)F)O)(C(F)(F)F)F	0.89	1.0
Compound_43	CCCCC(COC(=O)c1ccc(c(c1)C(=O)OCC(CCCC)CC)C(=O)O)CC	0.45	0.0
Compound_44	CCCCC(COP(=O)(Oc1ccccc1)O)CC	0.94	1.0
Compound_45	C=CCOc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O	0.88	1.0
Compound_46	Oc1ccc(cc1)OP(=O)(Oc1ccccc1)O	0.94	1.0
Compound_47	CCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CCC(O)C	0.93	1.0
Compound_48	CCCC(COC(=O)c1ccccc1C(=O)O)CCCC(O)C	0.1	0.0
Compound_49	FC(C(C(C(C(P(=O)(O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(Cl)(F)F)(F)F)(F)F)F	0.85	1.0
Compound_50	OCC(OP(=O)(OC(CCl)C)OC(CCl)C)C	0.91	1.0
Compound_51	CCCCOCCOP(=O)(OCCOCCCC)OCCO	0.9	1.0
Compound_52	CCCCOCCOP(=O)(OCCOCCC(O)C)OCCOCCCC	0.93	1.0
Compound_53	CC(CCCC(=O)O)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	0.2	0.0
Compound_54	CC(CCC(O)C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	0.13	0.0
Compound_55	Cc1ccccc1OP(=O)(Oc1ccccc1C)O	0.59	1.0
Compound_56	CCC(COC(=O)CCCCC(=O)O)CCCC(=O)O	0.29	0.0
Compound_57	CCC(COC(=O)c1ccc(cc1)C(=O)O)CCCC(=O)O	0.44	0.0
Compound_58	CCC(COC(=O)CCCCC(=O)O)CCC(O)C	0.11	0.0
Compound_59	CCC(COC(=O)c1ccc(cc1)C(=O)O)CCC(O)C	0.25	0.0
Compound_60	CCC(COC(=O)CCCCC(=O)O)CCC(=O)C	0.25	0.0
Compound_61	CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC	0.69	1.0
Compound_62	CCC(COC(=O)c1cc(ccc1C(=O)O)C(=O)O)CCC(=O)C	0.7	1.0
Compound_63	CCCC(COC(=O)c1ccccc1C(=O)O)CCCCC(=O)O	0.2	0.0
Compound_64	CCC(COC(=O)c1cc(ccc1C(=O)O)C(=O)O)CCCC(=O)O	0.45	0.0
Compound_65	CCCCC(CC(=O)O)COC(=O)c1cc(ccc1C(=O)O)C(=O)O	0.54	1.0
Compound_66	CCCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)C	0.44	0.0
Compound_67	CC(OC(=O)c1ccccc1C(=O)O)CCCCCCCC(=O)O	0.17	0.0
Compound_68	CC(CCC(O)C)CCCOC(=O)c1ccccc1C(=O)O	0.2	0.0
Compound_69	CCCCC(CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C	0.24	0.0
Compound_70	Oc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1	0.98	1.0
Compound_71	OC(C(C)(C)C)C(n1ncnc1)c1ccc(cc1)C(=O)O	0.62	1.0
Compound_72	OCc1nc(Nc2ccccc2)nc(c1)C1CC1	0.44	0.0
Compound_73	NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C	0.64	1.0
Compound_74	CC(Cc1ccc(cc1)C(C(=O)O)(C)C)CN1CC(C)OC(C1)C	0.01	0.0
Compound_75	Oc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F	0.01	0.0
Compound_76	COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F	0.01	0.0
Compound_77	Fc1ccc(cc1)[Si](c1ccc(cc1)F)(O)C	0.98	1.0
Compound_78	COc1c(Cl)ccc(c1F)c1cc(N)c(c(n1)C(=O)O)Cl	0.59	1.0
Compound_79	Oc1c(Cl)ccc(c1F)c1cc(N)c(c(n1)C(=O)O)Cl	0.5	0.0
Compound_80	CNc1nc(=O)n(c(=O)n1C)C1CCCCC1	0.02	0.0
Compound_81	C[C@H]1N(C(=N)O)C(=O)S[C@H]1c1ccc(cc1)Cl	0.09	0.0
Compound_82	C[C@H]1NC(=O)S[C@@H]1c1ccc(cc1)Cl	0.81	1.0
Compound_83	COC(=O)[C@@]12OCN(N=C2c2c(C1)cc(cc2)Cl)C(=O)Nc1ccc(cc1)OC(F)(F)F	0.07	0.0
Compound_84	N#CC(c1cccc(c1)Oc1ccc(cc1)O)OC(=O)[C@H]1[C@H](C1(C)C)C=C(C(F)(F)F)Cl	0.85	1.0
Compound_85	Cl/C(=C\[C@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F	0.68	1.0
Compound_86	C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O	0.02	0.0
Compound_87	COCC(=O)N(c1c(C)cccc1C(=O)O)[C@@H](C(=O)O)C	0.44	0.0
Compound_88	NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1	0.05	0.0
Compound_89	COC=C(c1ccccc1COc1cccc(n1)C(F)(F)F)C(=O)O	0.51	1.0
Compound_90	OC(=O)[C@@H]1CO[C@](O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.12	0.0
Compound_91	CSC1N=CNN1CC(C1(Cl)CC1)(Cc1ccccc1Cl)O	0.11	0.0
Compound_92	OCc1cnc2c(c1)ccc(c2C(=O)O)Cl	0.43	0.0
Compound_93	Cc1c(csc1C)C(=O)NCC=C	0.19	0.0
Compound_94	Cc1sc(c(c1C)C(=O)N)[Si](C)(C)C	0.63	1.0
Compound_95	C=CCNC(=O)c1c(C)c(sc1[Si](C)(C)C)C(=O)O	0.4	0.0
Compound_96	OC(=O)c1sc(c(c1C)C(=O)N)[Si](C)(C)C	0.14	0.0
Compound_97	CC([C@H](C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C	0.21	0.0
Compound_98	CN(C(=S)[S-])C	0.94	1.0
Compound_99	N#Cc1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C	0.63	1.0
Compound_100	CO/N=C(/c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)\C(=O)O	0.09	0.0
Compound_101	CCCN(c1c(N)cc(cc1N(=O)=O)C(F)(F)F)CCC	0.47	0.0
Compound_102	CCOC(=O)C(CC(=O)O)CC(=O)O	0.4	0.0
Compound_103	Clc1ccc(cc1)C=C1C(O)C(C(C1(O)Cn1ncnc1)C)C	0.14	0.0
Compound_104	OC1CC(=Cc2ccc(cc2)Cl)C(C1(C)C)(O)Cn1ncnc1	0.2	0.0
Compound_105	Clc1ccc(cc1O)C=C1CCC(C1(O)Cn1cncn1)(C)C	0.35	0.0
Compound_106	CC(CC(NC1=CC(=O)C(=CC1=O)Nc1ccccc1)C)C	0.19	0.0
Compound_107	CNc1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1	0.94	1.0
Compound_108	CNc1ccc(cc1)C(c1ccc(cc1)NC)c1ccccc1	0.98	1.0
Compound_109	CNc1ccc(cc1)C(=O)c1ccccc1	0.99	1.0
Compound_110	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)O)F	0.83	1.0
Compound_111	FC1(F)C(F)(F)C(F)(F)C(F)(F)C(C(C(C1(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_112	FC1(F)C(F)(F)C(F)(F)C(C(C(C1(F)F)(F)F)(F)F)(F)F	0.71	1.0
Compound_113	COCN(c1nc(nc(n1)N(COC)COC)N(COC)COC)C=O	0.09	0.0
Compound_114	COCN(c1nc(nc(n1)N(CO)CO)N(COC)COC)COC	0.12	0.0
Compound_115	COCN(c1nc(nc(n1)N(C=O)CO)N(COC)COC)COC	0.06	0.0
Compound_116	COCN(c1nc(nc(n1)NC=O)N(COC)COC)COC	0.12	0.0
Compound_117	COCNc1nc(N)nc(n1)N(COC)COC	0.11	0.0
Compound_118	COCN(c1nc(N)nc(n1)N(COC)COC)CO	0.1	0.0
Compound_119	COCN(c1nc(N)nc(n1)N(COC)COC)C=O	0.17	0.0
Compound_120	COCN(c1nc(nc(n1)N(CO)CO)N(COC)COC)CO	0.12	0.0
Compound_121	COCNc1nc(nc(n1)N(C=O)CO)N(COC)COC	0.08	0.0
Compound_122	COCNc1nc(nc(n1)N(C=O)C=O)N(COC)COC	0.14	0.0
Compound_123	COCN(c1nc(N)nc(n1)N)COC	0.29	0.0
Compound_124	COCN(c1nc(NCO)nc(n1)N)COC	0.1	0.0
Compound_125	COCN(c1nc(NC=O)nc(n1)N)COC	0.1	0.0
Compound_126	COCN(c1nc(NC=O)nc(n1)N(CO)CO)COC	0.04	0.0
Compound_127	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCSCC1(COP(=O)(OC1)O)CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.53	1.0
Compound_128	C=CC1(O)CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O	0.01	0.0
Compound_129	Oc1cc2OC(c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)O	0.96	1.0
Compound_130	OC(=O)Cc1ccccc1	0.64	1.0
Compound_131	CCCCCc1cc(O)c2c(c1)OC(C1C2CC(=CC1)C(=O)O)(C)C	0.52	1.0
Compound_132	COc1cc(cc(c1O)OC)C1C2C(=O)OCC2Cc2c1cc1OCOc1c2	0.8	1.0
Compound_133	CCCCCC(C=CC=O)O	0.69	1.0
Compound_134	COc1ccc2c(c1)c1CCNCc1[nH]2	0.02	0.0
Compound_135	Oc1oc2c(n1)cc(c(c2)O)Cl	0.87	1.0
Compound_136	CCOc1ccc2c(c1)oc1c(n2)ccc(=O)c1	0.75	1.0
Compound_137	OC1CCCc2c1c(=N)c1c([nH]2)cccc1	0.1	0.0
Compound_138	CCCCN=C(NS(=O)(=O)c1ccc(cc1)CO)O	0.04	0.0
Compound_139	OC(=O)C1OC(NNC(=O)c2ccncc2)C(C(C1O)O)O	0.07	0.0
Compound_140	COc1ccc2c(c1)c(CC(=NCCc1ccccc1)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.05	0.0
Compound_141	[O-]C(=O)c1ccc(cc1)N	0.19	0.0
Compound_142	OC(=O)CN=C(C(N=C(CCC(C(=O)O)N)O)CSCc1ccc(cc1)N(=O)=O)O	0.05	0.0
Compound_143	ONc1ccc2c(c1)Cc1c2cccc1	0.84	1.0
Compound_144	CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)O	0.79	1.0
Compound_145	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.49	0.0
Compound_146	C1OC1C1CCC2C(C1)O2	0.82	1.0
Compound_147	CC(=Nc1cccc(c1C)C)O	0.14	0.0
Compound_148	N=C1NC(=N)N(C(N1)(C)C)c1ccc(cc1)Cl	0.03	0.0
Compound_149	OCc1c2ccccc2c(c2c1c1ccccc1cc2)C	0.87	1.0
Compound_150	OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3	0.87	1.0
Compound_151	CNC(Cc1ccccc1O)C	0.1	0.0
Compound_152	O=N(=O)c1cc2ccc3c4c2c(c1)ccc4ccc3	1.0	1.0
Compound_153	C=CC1CO1	0.94	1.0
Compound_154	CC(=Nc1ccc2c(c1)Cc1c2c(O)ccc1)O	0.08	0.0
Compound_155	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.02	0.0
Compound_156	Cc1ccc(c(c1)N=C(O)C)C	0.19	0.0
Compound_157	CN(CCCN1c2cc(Cl)ccc2Sc2c1ccc(c2)O)C	0.04	0.0
Compound_158	CC(=Nc1ccc(cc1)c1ccc(cc1)N)O	0.53	1.0
Compound_159	COc1ccc2c(c1)c(=N)c1c([nH]2)cc(cc1)Cl	0.36	0.0
Compound_160	C[C@@H]1CC[C@H]([C@@H](C1)O)C(O)(C)C	0.24	0.0
Compound_161	OCc1ccc(cc1N(=O)=O)N(=O)=O	0.87	1.0
Compound_162	Oc1ccc(c(c1)C)n1c(C)nc2c(c1=O)cccc2	0.02	0.0
Compound_163	OCN=C(Oc1cccc2c1cccc2)O	0.36	0.0
Compound_164	CN=C(Oc1ccc(c2c1cccc2)O)O	0.63	1.0
Compound_165	CN=C(Oc1cccc2c1cccc2O)O	0.63	1.0
Compound_166	COc1ccccc1OS(=O)(=O)O	0.24	0.0
Compound_167	ClC1CO1	0.9	1.0
Compound_168	CCCCCN(N=O)C	0.78	1.0
Compound_169	OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2	0.99	1.0
Compound_170	OC(=N)OC=C	0.67	1.0
Compound_171	O=NN1CCCC1c1cccnc1	0.12	0.0
Compound_172	CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)OS(=O)(=O)O	0.62	1.0
Compound_173	CNCCCN1c2ccccc2Sc2c1cccc2	0.01	0.0
Compound_174	CCCOc1ccc(cc1)O	0.99	1.0
Compound_175	CCOc1ccc(cc1)N(C(=O)C)O	0.83	1.0
Compound_176	OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3	0.91	1.0
Compound_177	CC(=NNc1nncc2c1cccc2)O	0.06	0.0
Compound_178	O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C	0.0	0.0
Compound_179	COc1cc(N)c(cc1C(=NCCNCC)O)Cl	0.02	0.0
Compound_180	CCc1ccccc1N=C(O)C	0.14	0.0
Compound_181	c1cc2ccc3c4c2c(c1)ccc4cc1c3C=CC2C1O2	0.92	1.0
Compound_182	c1cc2ccc3c4c2c(c1)ccc4cc1c3C2OC2C=C1	0.92	1.0
Compound_183	c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3	0.96	1.0
Compound_184	OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2	0.95	1.0
Compound_185	Oc1ccc2c(c1O)cc1c3c2ccc2c3c(cc1)ccc2	1.0	1.0
Compound_186	Oc1ccc2c(c1)c1c(cc2)c(C)c2c(c1C)cccc2	0.99	1.0
Compound_187	OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1cccc2	0.98	1.0
Compound_188	N=c1ccc2c([nH]1)n1cccc(c1n2)C	0.02	0.0
Compound_189	OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1	0.35	0.0
Compound_190	Oc1c[nH]c2c1cccc2	0.57	1.0
Compound_191	Oc1ccc2c(c1O)ccc1c2c(C)c2ccccc2c1C	1.0	1.0
Compound_192	OCc1c2ccc3c(c2nc2c1cccc2)cccc3	0.97	1.0
Compound_193	CN1CCCCC1CCc1ccccc1NC(=O)c1ccc(cc1)O	0.05	0.0
Compound_194	ClCCN(C(=NCCS(=O)(=O)N(C)C)O)N=O	0.07	0.0
Compound_195	COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1	0.05	0.0
Compound_196	CCOC(=O)C1=C(C)NC(=C(C1c1cccc2c1OCO2)C(=O)OC)C	0.64	1.0
Compound_197	COC1=CC(=O)OC1C(c1ccccc1Cl)O	0.59	1.0
Compound_198	CNCCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.06	0.0
Compound_199	Clc1ccc2c(c1)C(=NC(C(=N2)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1Cl	0.02	0.0
Compound_200	CCOC(=O)c1c(C)nc(c(c1c1cccc(c1Cl)Cl)C(=O)OC)C	0.87	1.0
Compound_201	C=CCSS(=O)CC=C	0.8	1.0
Compound_202	ONc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.83	1.0
Compound_203	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C)C	0.24	0.0
Compound_204	O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2	0.02	0.0
Compound_205	OC(=Nc1n[nH]nn1)c1cc(Oc2ccccc2)c2n(c1=O)cccc2	0.02	0.0
Compound_206	COc1ccc(cc1OC)CCN=C(CNc1cccc(c1)C(=NC)O)O	0.01	0.0
Compound_207	CCN[C@H](Cc1cccc(c1)C(F)(F)F)C	0.01	0.0
Compound_208	CNP(=O)(N(C)C)N(C)C	0.89	1.0
Compound_209	ONc1ccc2c(c1)cccc2	0.96	1.0
Compound_210	C=CCc1ccc(c(c1)O)O	0.95	1.0
Compound_211	Oc1ccc(cc1)c1nc2c(N)[nH]c(=N)[nH]c2nc1=N	0.14	0.0
Compound_212	Cc1cc(n[nH]c1=NCCN1CCOCC1)c1ccc(cc1)O	0.02	0.0
Compound_213	O=C(c1ccncc1)NN=C(O)C	0.04	0.0
Compound_214	CCCc1ccc2c(n1)cccc2	0.93	1.0
Compound_215	Oc1cc(C(=O)C)c(cc1O)O	0.96	1.0
Compound_216	Cc1c2ccc3c(c2nc2c1cccc2)cccc3	0.99	1.0
Compound_217	CC(=Nc1ccc(cc1)Oc1ccccc1)O	0.34	0.0
Compound_218	ONc1ccc(cc1)c1ccccc1	0.97	1.0
Compound_219	Nc1ccc(cc1)C(=O)Nc1ccccn1	0.63	1.0
Compound_220	NCC(=Nc1c(C)cccc1C)O	0.01	0.0
Compound_221	CCCCCC(CC(=O)CCc1ccc(c(c1)O)OC)O	0.97	1.0
Compound_222	Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1	0.9	1.0
Compound_223	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O	0.74	1.0
Compound_224	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.21	0.0
Compound_225	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O	0.08	0.0
Compound_226	CCN=C(c1cccc(c1)C)O	0.16	0.0
Compound_227	CN1CCC(=CC1)c1ccc(cc1)O	0.05	0.0
Compound_228	CC(Oc1ccc(cc1)N=C(O)C)C	0.74	1.0
Compound_229	CC(c1cc(O)c(cc1O)C)C	0.99	1.0
Compound_230	CC(c1ccc(c(c1O)O)C)C	0.99	1.0
Compound_231	ClCC(=Nc1c(CC)cccc1CC)O	0.22	0.0
Compound_232	COc1ccc(cc1)c1oc2ccccc2c(=O)c1O	0.9	1.0
Compound_233	OC1CCCc2c1cc1ccc3c4c1c2ccc4ccc3	0.9	1.0
Compound_234	OC(=O)C(Cl)F	0.91	1.0
Compound_235	CCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O	0.02	0.0
Compound_236	CC(Cc1ccccc1)NCc1ccccc1	0.09	0.0
Compound_237	Oc1cc(N(=O)=O)c2c3c1ccc1c3c(cc2)ccc1	1.0	1.0
Compound_238	OCc1ccc2c3c1ccc1c3c(cc2)ccc1	0.89	1.0
Compound_239	Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)N(=O)=O	1.0	1.0
Compound_240	ONc1ccc2c(n1)n1cccc(c1n2)C	0.56	1.0
Compound_241	Oc1ccc2c3c1ccc1c3c(cc2)ccc1N(=O)=O	1.0	1.0
Compound_242	ONc1nc2c(n1C)ccc1c2cccn1	0.2	0.0
Compound_243	BrCC=O	0.94	1.0
Compound_244	CCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O	0.01	0.0
Compound_245	NC(=N)N1CC(O)c2c(C1)cccc2	0.01	0.0
Compound_246	CCCCCOc1ccc2c(c1)oc1c(n2)ccc(=O)c1	0.52	1.0
Compound_247	O=N(=O)c1ccc2c3c1ccc1c3c(C3C2O3)ccc1	0.96	1.0
Compound_248	Nc1cc2ccc3c4c2c(c1)ccc4ccc3	1.0	1.0
Compound_249	CCCNCC(COc1ccc(cc1C(=O)CCc1ccccc1)O)O	0.02	0.0
Compound_250	OC(=N)OC1CO1	0.05	0.0
Compound_251	CN(CCCN1c2ccccc2CCc2c1ccc(c2)O)C	0.01	0.0
Compound_252	c1ccc2c(c1)C1OC1C=C2	0.93	1.0
Compound_253	CN=NO	0.81	1.0
Compound_254	Nc1ccc2c3c1ccc1c3c(cc2)ccc1N(=O)=O	0.99	1.0
Compound_255	COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2	0.9	1.0
Compound_256	OC(=O)[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O	0.38	0.0
Compound_257	CC(Cc1ccc(cc1)[C@H](C(=O)O)C)C	0.86	1.0
Compound_258	ClCc1c(C)c(=O)n2n1c(C)c(c2=O)C	0.39	0.0
Compound_259	ONc1ccc2c3c1ccc1c3c(cc2)ccc1	0.91	1.0
Compound_260	O=c1ccc2c(c1)oc1c(n2)ccc(c1)OCc1ccccc1	0.82	1.0
Compound_261	ONc1nc2c(n1C)ccc1c2nc(C)cn1	0.1	0.0
Compound_262	ONc1cc2c(c3c1cccc3)ccc1c2cccc1	0.9	1.0
Compound_263	ON(c1ccccc1)C(=O)C	0.36	0.0
Compound_264	OC1c2cc3ccccc3c3c2c2c1cccc2cc3	1.0	1.0
Compound_265	CNCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl	0.01	0.0
Compound_266	CN(N=O)CO	0.85	1.0
Compound_267	CC(c1ccc2c3c1ccc1c3c(cc2)ccc1)O	0.95	1.0
Compound_268	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1O)Cl	1.0	1.0
Compound_269	COc1ccc2c(c1)oc1c(n2)ccc(=O)c1	0.69	1.0
Compound_270	Nc1cc2cccc3c2c2c1cccc2cc3	1.0	1.0
Compound_271	CCN(C(=O)SC)CC	0.93	1.0
Compound_272	NCCc1ccc(c(c1)OS(=O)(=O)O)O	0.09	0.0
Compound_273	Oc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)C1=NN=C(CC1C)O	0.03	0.0
Compound_274	NCCCC(Nc1ccnc2c1ccc(c2)Cl)C	0.11	0.0
Compound_275	Oc1c(O)c2ccccc2c2c1cccc2	1.0	1.0
Compound_276	CC1OC1c1ccccc1	0.89	1.0
Compound_277	OCc1cc(=O)n(n1C)c1ccccc1	0.03	0.0
Compound_278	Clc1ccc2c(c1)C(=NC(c1n2c(C)nc1)O)c1ccccc1F	0.02	0.0
Compound_279	COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)O)C(=O)OC)OCO2	0.76	1.0
Compound_280	O=C1Oc2ccccc2C2C1O2	0.92	1.0
Compound_281	C[C@H](c1ccc(cc1)c1sccc1C)C(=O)O	0.06	0.0
Compound_282	O[C@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.01	0.0
Compound_283	OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C([C@]3(CCC2=O)C)CC[C@]2(C4CCC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O	0.54	1.0
Compound_284	Clc1ccc2c(c1)C(=NC(c1n2c(C)nn1)O)c1ccccc1Cl	0.02	0.0
Compound_285	CC(=Nc1ccc2c(n1)n1cccc(c1n2)C)O	0.02	0.0
Compound_286	OC1N=C(c2c(N(C1=O)C)ccc(c2)N(=O)=O)c1ccccc1F	0.07	0.0
Compound_287	Oc1cc2cc(oc2c(c1)Br)C1CCNCC1	0.08	0.0
Compound_288	N#Cc1cc(O)ccc1OCC(CNC(C)(C)C)O	0.01	0.0
Compound_289	CCOc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.68	1.0
Compound_290	OCC1CCC(CC1)N=C(NS(=O)(=O)c1ccc(cc1)CCN=C(N1CC(=C(C1=O)CC)C)O)O	0.05	0.0
Compound_291	Fc1ccc2c(c1)n(C)cc(c2=O)S(=O)(=O)C	0.19	0.0
Compound_292	O=C(C(c1cccc(c1)C(=O)c1ccccc1)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.08	0.0
Compound_293	OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1	0.24	0.0
Compound_294	CCOP(=O)(Cc1ccc(cc1)C(=Nc1ccc(cc1C#N)Br)O)OCC	0.84	1.0
Compound_295	CCC1(C(=NC(=O)N(C1=O)C)O)c1ccc(cc1)O	0.02	0.0
Compound_296	OC(=O)[C@H]1OC(OC(=O)C(Oc2ccc(cc2)Cl)(C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.12	0.0
Compound_297	CCCN(CCc1ccc(c2c1CC(=N2)O)O)CCC	0.02	0.0
Compound_298	CN(CCCN1c2cc(Cl)ccc2CCc2c1cccc2O)C	0.04	0.0
Compound_299	CCCC(C(=O)O)CC(O)C	0.11	0.0
Compound_300	CCCC(C(=O)O)CCCO	0.65	1.0
Compound_301	OC(=O)[C@H]1OC(Oc2ccc(cc2)C2(N=C(N=C2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.04	0.0
Compound_302	Clc1ccc2c(c1)C(=NC(C(=O)N2CC(F)(F)F)O)c1ccccc1F	0.01	0.0
Compound_303	ICCCc1ccccc1	0.97	1.0
Compound_304	ONc1c(C)cccc1C	0.82	1.0
Compound_305	Oc1ccc(cc1O)c1oc2ccccc2c(=O)c1O	0.96	1.0
Compound_306	CCOC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)OC)C	0.85	1.0
Compound_307	Oc1c(O)c2ccccc2c2c1c(C)c1ccccc1c2C	1.0	1.0
Compound_308	OCc1cc2ccc3c4c2c(c1)ccc4ccc3	0.9	1.0
Compound_309	c1cnc2c(c1)C1OC1C=C2	0.65	1.0
Compound_310	CC(=O)ONc1ccc2c(c1)Cc1c2cccc1	0.55	1.0
Compound_311	CCN=NO	0.61	1.0
Compound_312	OCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3	0.91	1.0
Compound_313	N1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2	0.01	0.0
Compound_314	Oc1c2Oc2c2c(c1O)cc1c3c2ccc2c3c(cc1)ccc2	0.99	1.0
Compound_315	N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.34	0.0
Compound_316	O=C1CCC(O1)Cc1ccc(c(c1)O)O	0.77	1.0
Compound_317	OC1C=CC(=CC1O)C1(N=C(N=C1O)O)c1ccccc1	0.05	0.0
Compound_318	ONc1ccc(cc1)c1ccc(cc1)N	0.91	1.0
Compound_319	c1ccc2c(c1)Cc1ccccc1[C@@H]1N2CCNC1	0.0	0.0
Compound_320	c1ccc2c(c1)Cc1ccccc1[C@H]1N2CCNC1	0.0	0.0
Compound_321	ONc1ccc(cc1)n1c2ccccc2c2c1cncc2	0.64	1.0
Compound_322	CN1CCN2[C@H](C1)c1ccccc1Cc1c2cccc1	0.0	0.0
Compound_323	CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C	0.03	0.0
Compound_324	ONC(COc1c(C)cccc1C)C	0.48	0.0
Compound_325	CN1CCN2[C@@H](C1)c1ccccc1Cc1c2cccc1	0.0	0.0
Compound_326	O=Cc1ccc(o1)COS(=O)(=O)O	0.14	0.0
Compound_327	ONc1nc2[nH]c3c(c2cc1C)cccc3	0.56	1.0
Compound_328	O=C(Cc1ccc(n1C)C(=O)c1ccc(cc1)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.11	0.0
Compound_329	CCN(C(=O)c1cccc(c1)CO)CC	0.57	1.0
Compound_330	Oc1ccc(cc1)CCN1CCC(CC1)N=c1[nH]c2c(n1Cc1ccc(cc1)F)cccc2	0.01	0.0
Compound_331	CCCCOc1ccc2c(c1)oc(=O)cc2	0.4	0.0
Compound_332	CC(N(C(C)C)CC[C@@](c1ccccn1)(c1ccccc1)C(=N)O)C	0.0	0.0
Compound_333	COCCc1ccc(cc1)OC[C@@H](CNC(C)C)O	0.02	0.0
Compound_334	Oc1ccc2c(c1)nc(n2CCCN1CCC(CC1)n1c(O)nc2c1ccc(c2)Cl)O	0.05	0.0
Compound_335	COc1cccc(c1)[C@H](NCCCc1ccccc1Cl)C	0.04	0.0
Compound_336	CN[C@H](Cc1ccc(cc1)O)C	0.29	0.0
Compound_337	Oc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1	0.18	0.0
Compound_338	OC(=O)Cc1c2cc(O)ccc2n(c1C)C(=O)c1ccc(cc1)Cl	0.1	0.0
Compound_339	OC1CCCc2c1c1ccc3c4c1c(c2)ccc4ccc3	0.9	1.0
Compound_340	CN1CCN(CC1)CCCN1c2ccccc2S(=O)c2c1cccc2	0.07	0.0
Compound_341	NCC(COc1cccc2c1cccc2)O	0.01	0.0
Compound_342	Oc1ccc2c(c1)c1CCNCc1[nH]2	0.03	0.0
Compound_343	OC1CCCC(=C1)C1(C)C(=NC(=O)N(C1=O)C)O	0.01	0.0
Compound_344	O=C1CCCC(=C1)C1(C)C(=NC(=O)N(C1=O)C)O	0.01	0.0
Compound_345	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C	0.17	0.0
Compound_346	CCC(=O)C1(CCNCC1)c1cccc(c1)O	0.02	0.0
Compound_347	Oc1ccc(cc1)N1C(=O)C(C(=O)N1c1ccccc1)CCS(=O)c1ccccc1	0.1	0.0
Compound_348	Oc1ccccc1c1cc(=O)c2c(o1)cccc2	0.99	1.0
Compound_349	CC(=Nc1ccc(c(c1)O)O)O	0.07	0.0
Compound_350	OC1CCC(CC1)(N1CCCCC1)c1ccccc1	0.01	0.0
Compound_351	Clc1ccc(nc1)N1C(OC(=O)N2CCN(=O)(CC2)C)c2c(C1=O)nccn2	0.01	0.0
Compound_352	CCNCCCN(C1Cc2c(C1)cccc2)c1ccccc1	0.07	0.0
Compound_353	C=CCOc1ccccc1OCC(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CNC(C)C	0.05	0.0
Compound_354	CN1CCN2C(C1)c1ccccc1Cc1c2ccc(c1)O	0.01	0.0
Compound_355	N=c1nc2[nH]c(=N)[nH]c(c2nc1c1ccc(cc1)OS(=O)(=O)O)N	0.13	0.0
Compound_356	CCOc1ccc2c(c1)oc(=O)c(c2)C#N	0.92	1.0
Compound_357	OCC(Cl)(Cl)F	0.94	1.0
Compound_358	Oc1ccc(c(c1)C)/N=N/c1ccc(c(c1)C)N	0.88	1.0
Compound_359	OCc1ccccc1/N=N/c1ccc(c(c1)C)N	0.61	1.0
Compound_360	OC1=NC(C(=N1)O)(c1ccccc1)c1ccc(c(c1)O)O	0.04	0.0
Compound_361	OC(Cl)Cl	0.97	1.0
Compound_362	CNC(CN1c2ccccc2Sc2c1cccc2)C	0.01	0.0
Compound_363	O=C1C=C2NCCC2=CC1=O	0.18	0.0
Compound_364	CCC(C(c1ccccc1)(c1ccccc1)CC(N)C)OC(=O)C	0.21	0.0
Compound_365	OC(=O)CN=C(c1cccc(c1)Oc1ccccc1)O	0.01	0.0
Compound_366	CCc1ccc(c2c1oc(c2)C(CNC(C)(C)C)O)O	0.02	0.0
Compound_367	CCC1(N=C(N=C1O)O)c1ccc(cc1)O	0.03	0.0
Compound_368	OCc1nnc2n1c1sc(cc1C(=NC2)c1ccccc1Cl)Br	0.04	0.0
Compound_369	COc1ccc(c(c1)OS(=O)(=O)O)C(=O)C	0.31	0.0
Compound_370	Brc1cc2c(s1)n1c(C)nnc1C(N=C2c1ccccc1Cl)O	0.05	0.0
Compound_371	O=NN(CCCC(O)C)C	0.25	0.0
Compound_372	Oc1ccc(cc1)C1COc2c(C1=O)ccc(c2)O	0.98	1.0
Compound_373	CC(=O)N(c1ncc(cc1C)c1ccccc1)O	0.22	0.0
Compound_374	CCn1nnc(n1)C1=CCCN(C1)C	0.0	0.0
Compound_375	CNCCc1c[nH]c2c1cc(C[C@H]1COC(=N1)O)cc2	0.01	0.0
Compound_376	ONc1ccc(cn1)c1ccccc1	0.77	1.0
Compound_377	CNC(Cc1cc(O)ccc1OC)C	0.06	0.0
Compound_378	OC1CCc2c(C1)c(=N)c1c([nH]2)cccc1	0.22	0.0
Compound_379	OC1CCCc2c1nc1ccccc1c2N	0.05	0.0
Compound_380	OS(=O)(=O)OCc1cc2ccc3c4c2c(c1)ccc4ccc3	0.29	0.0
Compound_381	CC(c1ccc2c3c1ccc1c3c(cc2)ccc1)OS(=O)(=O)O	0.17	0.0
Compound_382	CCC(C(=O)O)NC(C(=O)N1[C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)O[C@@]1(O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O)C	0.01	0.0
Compound_383	BrC(=CC1C(C1(C)C)C(=O)O)Br	0.93	1.0
Compound_384	Oc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(c(c1)O)O	0.97	1.0
Compound_385	CC1CCC(C(C1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C(C)C	0.44	0.0
Compound_386	OC(=O)[C@H](c1ccc2c(c1)ccc(c2)OS(=O)(=O)O)C	0.06	0.0
Compound_387	CCCNC[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O	0.02	0.0
Compound_388	C[C@@H](COc1c(C)cccc1C)N	0.08	0.0
Compound_389	COc1ccccc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O	0.0	0.0
Compound_390	Oc1ccc2c(c1O)c(C)c1c(c2C)c2ccccc2cc1	1.0	1.0
Compound_391	CCCCN(C(CCC)O)N=O	0.42	0.0
Compound_392	COc1cc(CCC(=O)O)ccc1OS(=O)(=O)O	0.14	0.0
Compound_393	N#CC(c1cccc(c1)Oc1ccc(cc1)O)OC(=O)C(c1ccc(cc1)Cl)C(C)C	0.99	1.0
Compound_394	O=NN1C(O)CCC1c1cccnc1	0.03	0.0
Compound_395	N#CC(c1cccc(c1)Oc1ccccc1O)OC(=O)C(c1ccc(cc1)Cl)C(C)C	0.96	1.0
Compound_396	COc1ccc(cc1CN[C@H]1C2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2)C(C)C	0.0	0.0
Compound_397	OCc1ccc(cc1)S(=O)(=O)NC(=NN1CC2C(C1)CCC2)O	0.03	0.0
Compound_398	NCCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.03	0.0
Compound_399	COc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.49	0.0
Compound_400	OC(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)C2(C)CCCCC[C@H](C3)[C@@H]2N)[C@@H]([C@H]([C@@H]1O)O)O	0.33	0.0
Compound_401	OCc1cc(ccc1O)C(CNCCCCCCOCCCC(c1ccccc1)O)O	0.02	0.0
Compound_402	C=CC(c1ccc(c(c1)OC)OC)O	0.63	1.0
Compound_403	O=C1CC[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.19	0.0
Compound_404	CCN(CC#CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)CC	0.03	0.0
Compound_405	CC(=Nc1ccc(cc1)C(=O)Nc1ccccn1)O	0.07	0.0
Compound_406	Oc1ccc(cc1)[C@@H]([C@@H](N1CCC(CC1)(O)c1ccccc1)C)O	0.0	0.0
Compound_407	Cc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)O	0.99	1.0
Compound_408	Oc1cccc(c1)c1cc(=O)c2c(o1)cccc2	0.99	1.0
Compound_409	Oc1ccc(cc1)c1cc(=O)c2c(o1)cccc2	0.99	1.0
Compound_410	COc1cc(ccc1OC)N=C(O)C	0.19	0.0
Compound_411	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2O)C)C	0.2	0.0
Compound_412	OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CC(C2=CC(=O)CCC12C)O	0.06	0.0
Compound_413	OC(=O)C(Cc1ccc(cc1)N(=O)=O)Br	0.93	1.0
Compound_414	COc1ccc(cc1)c1oc2cc(OC)ccc2c(=O)c1O	0.89	1.0
Compound_415	OC1CCC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O	0.02	0.0
Compound_416	COc1cc2c(cc1OC)OCC1C2(O)C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C	0.62	1.0
Compound_417	ClCCNP1(=O)OCCC(N1CCCl)O	0.02	0.0
Compound_418	COc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1	0.92	1.0
Compound_419	CC(=Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2)O	0.0	0.0
Compound_420	OCC1OC(CC1N)n1cc(C)c(nc1=O)O	0.01	0.0
Compound_421	Brc1cnc(nc1)Oc1ccc(cc1C)NC(=O)N=C(c1ccccc1N(C)C)O	0.06	0.0
Compound_422	OCC1=CC[C@H](CC1)C(=C)C	0.62	1.0
Compound_423	O=c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)OCc2ccccc2)ccc(c1)OCc1ccccc1	0.9	1.0
Compound_424	Nc1ccc(cc1F)c1cc(=O)c2c(o1)c(F)c(c(c2N)F)C	0.69	1.0
Compound_425	Oc1ccccc1C(=Nc1ncc(s1)N(=O)=O)O	0.12	0.0
Compound_426	OCc1cn(c2c1cccc2)OC	0.57	1.0
Compound_427	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCC(c1ccccc1)O	0.01	0.0
Compound_428	CNCCC(=O)c1ccccc1	0.07	0.0
Compound_429	CCN(CCCC(N=c1c2cc(O)ccc2[nH]c2c1ccc(c2)Cl)C)CC	0.1	0.0
Compound_430	O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O	0.37	0.0
Compound_431	OC1CC2(C)CCC1C(O2)(C)C	0.12	0.0
Compound_432	Oc1ccc2c(c1O)c1ccccc1cc2	1.0	1.0
Compound_433	O=CCc1ccc(cc1)O	0.99	1.0
Compound_434	OCC(=O)C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O	0.26	0.0
Compound_435	OC(=O)Cc1c2Cc3[nH]c(c(c3CCC(=O)O)CC(=O)O)Cc3[nH]c(Cc4[nH]c(Cc(c1CCC(=O)O)[nH]2)c(CC(=O)O)c4CCC(=O)O)c(c3CCC(=O)O)CC(=O)O	0.01	0.0
Compound_436	COc1cc2oc(=O)cc(c2cc1O)c1ccccc1	0.78	1.0
Compound_437	COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.27	0.0
Compound_438	CC1=CC[C@@H]2[C@H](C1)C2(C)C	0.9	1.0
Compound_439	O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C	0.04	0.0
Compound_440	CCN(CCC[C@H](N=c1c2cc(OC)ccc2[nH]c2c1ccc(c2)Cl)C)CC	0.19	0.0
Compound_441	Oc1ccccc1c1oc2ccccc2c(=O)c1O	0.99	1.0
Compound_442	CCC1CC2CN3C1C(C2)c1[nH]c2c(c1CC3)cc(cc2)O	0.04	0.0
Compound_443	O=C(c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)N1CCN(CC1)c1ncccc1N	0.03	0.0
Compound_444	OCC(N=C([C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@@H](N=C(c1cccc(c1C)O)O)CSc1ccccc1)O)O)(C)C	0.02	0.0
Compound_445	OC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F	0.0	0.0
Compound_446	Clc1cc(O)c2c(c1)[C@](C#CC1CC1)(OC(=N2)O)C(F)(F)F	0.12	0.0
Compound_447	OC(=N)c1c2CCCCn2c(c1Cl)c1cccnc1	0.03	0.0
Compound_448	COc1ccc2c(cc1=O)C(CCc1c2c(OC)c(c(c1)O)OC)N=C(O)C	0.49	0.0
Compound_449	OC1CCC2(C(C1)C(O)C(C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O)C	0.03	0.0
Compound_450	OC1CCCC2N1CC1CC2CN2C1CCCC2	0.03	0.0
Compound_451	OC1CC2CCC1(C)OC2(C)C	0.03	0.0
Compound_452	COCCOC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.16	0.0
Compound_453	OC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3	0.3	0.0
Compound_454	COc1ccc2c(cc1=O)C(CCc1c2c(OC)c(c(c1)OC)O)N=C(O)C	0.49	0.0
Compound_455	CC(Cc1ccccc1O)N	0.54	1.0
Compound_456	CSc1ccc2c(c1)N(CCC1CCCCN1)c1c(S2)cccc1	0.01	0.0
Compound_457	NC1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.22	0.0
Compound_458	COc1ccccc1c1oc2ccccc2c(=O)c1O	0.9	1.0
Compound_459	Cc1ncsc1C(CCl)O	0.93	1.0
Compound_460	CCCSP(=S)(Oc1ccc(cc1)S(=O)C)OCC	0.95	1.0
Compound_461	OCC1CN(C)C2C(C1)(OC)c1cccc3c1c(C2)c[nH]3	0.01	0.0
Compound_462	COc1cc2ccccc2cc1O	0.96	1.0
Compound_463	CCN=c1[nH]c(SC)nc(=N)[nH]1	0.13	0.0
Compound_464	CSc1nc(=N)[nH]c(=NC(C)C)[nH]1	0.2	0.0
Compound_465	OCc1cccc(c1C)Nc1ccccc1C(=O)O	0.01	0.0
Compound_466	COc1cc(CCN(CCCC(c2ccc(c(c2)OC)O)(C(C)C)C#N)C)ccc1OC	0.02	0.0
Compound_467	COc1ccc2c3c1OC1C43CCNC(C2)C4(O)CCC1=O	0.05	0.0
Compound_468	OC1CCC2(C(=CCC3C2CCC2(C3CC(C2=O)O)C)C1)C	0.28	0.0
Compound_469	Oc1ccc2c(c1)c(=O)n1c(n2)c2[nH]c3c(c2CC1)cccc3	0.01	0.0
Compound_470	C=C[C@H]1CCC=CC1	0.96	1.0
Compound_471	COC(=O)[C@H]1[C@@H](C[C@@H]2N([C@H]1CC2)C)OC(=O)c1ccccc1	0.0	0.0
Compound_472	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(CO)CC1)(C)C	0.22	0.0
Compound_473	CN[C@]1(CCCCC1=O)c1ccccc1Cl	0.25	0.0
Compound_474	CN[C@@H](Cc1ccc2c(c1)OCO2)C	0.74	1.0
Compound_475	CN(CC/C=C/1\c2ccccc2OCc2c1cccc2)C	0.0	0.0
Compound_476	COC(=O)[C@@H](c1ccccc1Cl)N1CCc2c(C1)ccs2	0.02	0.0
Compound_477	Clc1cccc(c1)C(=O)[C@@H](NC(C)(C)C)C	0.6	1.0
Compound_478	Oc1cccc(c1)c1oc2ccccc2c(=O)c1O	0.99	1.0
Compound_479	COc1cccc(c1)c1oc2ccccc2c(=O)c1O	0.92	1.0
Compound_480	Oc1ccc(cc1)c1oc2ccc(cc2c(=O)c1O)O	0.99	1.0
Compound_481	Clc1cccc(c1)C(=O)[C@H](NC(C)(C)C)C	0.6	1.0
Compound_482	COc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.84	1.0
Compound_483	C[C@@H](C(=O)c1ccc(cc1)C)CN1CCCCC1	0.02	0.0
Compound_484	Oc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)O	0.98	1.0
Compound_485	COc1cccc2c1c(=O)c(c(o2)c1ccccc1)O	0.95	1.0
Compound_486	COc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)O	0.89	1.0
Compound_487	COc1c(OC)cccc1c1oc2ccccc2c(=O)c1O	0.96	1.0
Compound_488	Oc1ccc(cc1)c1oc2ccccc2c(=O)c1O	0.99	1.0
Compound_489	COc1ccc(cc1)c1oc2ccc(cc2c(=O)c1O)OC	0.89	1.0
Compound_490	COc1ccc2c(c1)oc(=O)c(c2)C#N	0.96	1.0
Compound_491	COc1ccc2c(c1)c(CCNC(C)C)c[nH]2	0.02	0.0
Compound_492	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)O)C	0.11	0.0
Compound_493	C/C=C(\C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C)/C	0.53	1.0
Compound_494	OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O	0.17	0.0
Compound_495	Oc1cccc(c1)CN1CCCCC1	0.16	0.0
Compound_496	O=c1oc2cc(OCc3ccccc3)ccc2c(c1)C(F)(F)F	0.74	1.0
Compound_497	Fc1ccc2c(c1)onc2C1CCNCC1	0.08	0.0
Compound_498	CC(C[C@@H](C1(CCC1)c1ccc(cc1)Cl)N(C)C)C	0.22	0.0
Compound_499	Clc1ccc(cc1)C(=O)N[C@@H](C(=O)O)Cc1cc(O)nc2c1cccc2	0.08	0.0
Compound_500	CN1CCN(CC1)C(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(cn1)Cl	0.0	0.0
Compound_501	CCCn1c(O)nc2c1cccc2	0.08	0.0
Compound_502	CNCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.46	0.0
Compound_503	CC(=O)C=CSc1ncnc2c1nc[nH]2	0.25	0.0
Compound_504	CCCCOc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.75	1.0
Compound_505	N=c1cc[nH]cc1O	0.15	0.0
Compound_506	COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(cc1)O	0.9	1.0
Compound_507	Oc1cc(C(C)C)c(c(c1)C(C)C)O	0.99	1.0
Compound_508	CCNCC(=Nc1c(C)ccc(c1C)O)O	0.01	0.0
Compound_509	CC(=Nc1ccc(cc1C)C(=O)O)O	0.05	0.0
Compound_510	COC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C	0.11	0.0
Compound_511	O=NN1CCCC1(O)c1cccnc1	0.03	0.0
Compound_512	ClCCN=C(NCCS(=O)(=O)N(C)C)O	0.04	0.0
Compound_513	OC1C=Cc2c(C1O)ccc1c2cc(N)c2c1cccc2	0.89	1.0
Compound_514	O=C1CCC(O1)Cc1cccc(c1)O	0.86	1.0
Compound_515	ONc1ccc(cc1)Oc1ccc(cc1Cl)Cl	0.91	1.0
Compound_516	CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(=O)(C)C)/c1ccccc1	0.38	0.0
Compound_517	ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCNC)/c1ccccc1	0.6	1.0
Compound_518	CNC[C@@H](c1ccc(c(c1)O)OS(=O)(=O)O)O	0.11	0.0
Compound_519	c1ccc(cc1)COc1ccc2c(c1)nccc2	0.98	1.0
Compound_520	CCN(C(=O)S(=O)C)CC	0.63	1.0
Compound_521	CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1cccc(c1)O	0.17	0.0
Compound_522	NCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccccc1	0.3	0.0
Compound_523	CN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/C(O)C)/c1ccccc1)C	0.17	0.0
Compound_524	CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC	0.06	0.0
Compound_525	Cc1nc2c([nH]1)n(CC1CCCCC1)c(=O)n(c2=O)C	0.01	0.0
Compound_526	COCC(c1ccc(cc1)OC[C@@H](CNC(C)C)O)O	0.02	0.0
Compound_527	Oc1ccccc1OS(=O)(=O)O	0.63	1.0
Compound_528	COC1C(=[O+])CCC2C1CN1CCc3c(C1C2)cc1c(c3)OCO1	0.15	0.0
Compound_529	NCCCN1c2ccccc2CCc2c1cc(Cl)cc2	0.12	0.0
Compound_530	ClCCN(C(=NCCS(=O)(=O)NC)O)N=O	0.04	0.0
Compound_531	OCCCOc1ccc(c(c1Cl)Cl)C(=O)c1cccs1	0.34	0.0
Compound_532	OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCCC(O)(C)C)C)C)O)C	0.16	0.0
Compound_533	C[NH+](C)C	0.27	0.0
Compound_534	O[n+]1ccccc1	0.9	1.0
Compound_535	COC1C(Oc2c(C1=O)cccc2)c1ccc(cc1)O	0.97	1.0
Compound_536	OC(=O)CCC(C1CCC2C1(C)C(O)CC1C2C(O)CC2C1(C)CCC(=O)C2)C	0.03	0.0
Compound_537	OC1CCC2(C(=CCC3C2CCC2(C3CC(C2C(=O)C)O)C)C1)C	0.17	0.0
Compound_538	O=C1N=C(C(S1)Cc1ccc(cc1)OCCc1ccc(cn1)C(O)C)O	0.03	0.0
Compound_539	Nc1cc(nc(=N)n1OS(=O)(=O)O)N1CCCCC1	0.07	0.0
Compound_540	Fc1ccc2c(c1)n(C)cc(c2=O)S(=O)C	0.14	0.0
Compound_541	O=CC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C	0.12	0.0
Compound_542	COc1cc(ccc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O	0.96	1.0
Compound_543	C=CC1=C(C)C(=NC1=Cc1[nH]c(c(c1C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1[nH]c(c(c1CCC(=O)O)C)/C=C/1\N=C(C(=C1C)C=C)O)O	0.01	0.0
Compound_544	O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1	0.03	0.0
Compound_545	CCCCCC=C[C@@H](C=CCCCCCCCC(=O)O)OO	0.4	0.0
Compound_546	Oc1ccc(cc1)c1oc2cc(O)ccc2c(=O)c1O	0.99	1.0
Compound_547	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O	0.98	1.0
Compound_548	Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O	0.97	1.0
Compound_549	O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C=C(C=CC=C(/C=C/C1=C(C)CCCC1(C)C)C)C	0.28	0.0
Compound_550	C/C=C/C[C@H](C(=O)[C@H]1C(=N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=N[C@H](C(=N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)O)C)O)O)O)C	0.07	0.0
Compound_551	COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O)O	0.97	1.0
Compound_552	Oc1ccc(cc1)/C=C/C(=O)c1ccccc1	0.99	1.0