Index	SMILES	Probability	Label
Compound_1	CC1CCC(CC1)C(C)C	0.84	1.0
Compound_2	O=C(c1cc(N(=O)=O)c2c(c1O)cccc2)Oc1ccccc1	0.97	1.0
Compound_3	Cc1ccccc1OCC1CO1	0.84	1.0
Compound_4	ON=C1CC2CCC(C1)N2Cc1ccccc1	0.01	0.0
Compound_5	Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1	0.0	0.0
Compound_6	O=N(=O)c1cc(N)c(c(c1)N(=O)=O)O	0.52	1.0
Compound_7	CCN(CC(=O)Nc1c(C)cc(cc1C)C)CC	0.01	0.0
Compound_8	CC(N(C(=O)Nc1ccc(cc1)Cl)C)C#C	0.97	1.0
Compound_9	CCOc1ccc(cc1)NC(=O)C	0.61	1.0
Compound_10	CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C	0.01	0.0
Compound_11	O=C(c1c(O)cccc1O)Nc1ccc(cc1)Br	0.93	1.0
Compound_12	CCOC(=O)C=C	0.97	1.0
Compound_13	CC(Cl)(C)C	0.97	1.0
Compound_14	COc1ccc(cc1NNS(=O)(=O)O)c1ccccc1	0.78	1.0
Compound_15	Ic1cc(I)c(c(c1)I)O	0.95	1.0
Compound_16	CCCCCCCCCCCCCCCCNC(=O)CC(=O)N(CC(O)O)CCCCCCCCCCCCCCCC	0.05	0.0
Compound_17	CCCCCCCCBr	0.99	1.0
Compound_18	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(N)cc2)ccc(c1)O	0.85	1.0
Compound_19	CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC	0.96	1.0
Compound_20	CC(=O)OCNC(=O)c1ccccc1C(F)(F)F	0.39	0.0
Compound_21	COc1ccc(cc1O)CCN(CCCC(c1ccc(c(c1)OC)O)(C(C)C)C#N)C	0.03	0.0
Compound_22	OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O	0.03	0.0
Compound_23	O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O	0.18	0.0
Compound_24	C=CC(CCCC(O)(C)C)C	0.28	0.0
Compound_25	CN(CCCN(CCCN(C)C)CCCN(C)C)C	0.2	0.0
Compound_26	COc1cc(c(cc1N)OC)S(=O)(=O)NC	0.12	0.0
Compound_27	COC(=O)[C@H](F)C	0.93	1.0
Compound_28	CC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)Oc1ccccc1	0.01	0.0
Compound_29	C#C[C@]1(O)CCC2C1(CC)CC(=C)C1C2CCC2=CC(=O)CCC12	0.09	0.0
Compound_30	C=C1CCCC2=NCC(C(CC32CCC(=C(C3C=C(C)C(CC2OC3(OC4(OC(C1)CCC4(C)O)CC3)CC2)O)C)C1OC(=O)C(=C1)C)C)C	0.05	0.0
Compound_31	OCC(N(=O)=O)(CO)CO	0.59	1.0
Compound_32	Cc1ccc(c(c1)N)Cl	0.96	1.0
Compound_33	OC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)N	0.01	0.0
Compound_34	O=N(=O)c1cc(N(=O)=O)c2c3c1ccc1c3c(cc2)ccc1	1.0	1.0
Compound_35	CCCCCCCCCCCCCCCCCC(=O)OCCCC	0.95	1.0
Compound_36	Nc1ccc(cc1)C(c1ccc(cc1)N)c1ccc(cc1)N	0.99	1.0
Compound_37	Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F	0.53	1.0
Compound_38	CCOC(=O)C(F)(F)F	0.97	1.0
Compound_39	Cc1c(Cl)c(C)c(c(c1Cl)Cl)Cl	0.87	1.0
Compound_40	CC(=O)OC(C#N)C=C	0.98	1.0
Compound_41	NC(=O)CC#N	0.57	1.0
Compound_42	CCCCOC(=O)C1(O)c2ccccc2c2c1cccc2	0.95	1.0
Compound_43	CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.35	0.0
Compound_44	CC(=O)C(C(=O)Nc1ccccc1C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1C)C(=O)C	0.31	0.0
Compound_45	N#Cc1cccn1NC(=O)OC(C)(C)C	0.91	1.0
Compound_46	O=CC=Cc1c2ccccc2cc2c1cccc2	0.98	1.0
Compound_47	NC(=O)NCc1ccccc1	0.23	0.0
Compound_48	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.92	1.0
Compound_49	CCc1cc(C)cc(c1C1C(=O)N2N(C1=O)CCOCC2)CC	0.04	0.0
Compound_50	OC(C(C(C(C(=O)O)O)O)O)COC(=O)CN(C)C	0.06	0.0
Compound_51	COC(=O)CC(=O)OC	0.65	1.0
Compound_52	NC(=O)CCC(C(=O)O)N	0.01	0.0
Compound_53	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2	0.01	0.0
Compound_54	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@@H]2C[C@H]1C=C2)(Cl)Cl)Cl	0.97	1.0
Compound_55	CCCCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.71	1.0
Compound_56	CCOC(=O)c1cc(nn1c1ncccc1Cl)Br	0.8	1.0
Compound_57	OC(=O)C(Cc1ccc(c(c1)O)O)N	0.03	0.0
Compound_58	COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC	0.46	0.0
Compound_59	NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](N)C	0.01	0.0
Compound_60	O=C(c1ccc(c(c1)O)O)c1ccccc1	1.0	1.0
Compound_61	CSCCC(C(=O)O)N	0.01	0.0
Compound_62	OC(=O)CCCOc1ccc(cc1Cl)Cl	0.12	0.0
Compound_63	CC(c1ccc2c(c1)nc(o2)c1ccc(s1)c1nc2c(o1)ccc(c2)C(C)(C)C)(C)C	0.77	1.0
Compound_64	CC1=CC(=O)C(CC1)C(C)C	0.58	1.0
Compound_65	C#CCOc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C	0.35	0.0
Compound_66	N#Cc1cc(ccc1C#N)N(=O)=O	0.99	1.0
Compound_67	CCOC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC1C(=NN(C1=O)c1ccccc1)C(=O)OCC)c1ccccc1	0.12	0.0
Compound_68	CCOC(=O)C(c1ccccc1)(C)C	0.92	1.0
Compound_69	COc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C	0.37	0.0
Compound_70	Oc1ccc(c(c1)C)O	0.99	1.0
Compound_71	C=CC1CC2CC1C=C2	0.95	1.0
Compound_72	Nc1n[nH]c(=S)s1	0.12	0.0
Compound_73	C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O	0.11	0.0
Compound_74	CCCCCCCC	1.0	1.0
Compound_75	COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.94	1.0
Compound_76	COC(=O)CC(C(=O)OC)O	0.53	1.0
Compound_77	CN1CCCC1	0.36	0.0
Compound_78	n1cncnc1	0.81	1.0
Compound_79	COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(C3)O)C)C)OC	0.53	1.0
Compound_80	OC(=O)CCc1ccc(c(c1)C(C)(C)C)O	0.09	0.0
Compound_81	COc1ccccc1OC	0.61	1.0
Compound_82	CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1CC1[C@]2(C)C[C@@H]2O[C@@]32C1CCC1=CC(=O)C=C[C@]31C)(C)C	0.53	1.0
Compound_83	COCC(c1ccc(cc1)OCC(CNC(C)C)O)O	0.02	0.0
Compound_84	CC(Cn1c(=O)n(C)c(=O)c2c1nc[nH]2)C	0.82	1.0
Compound_85	COC(=O)c1ccc(c(c1)NC(=N)N)C	0.16	0.0
Compound_86	Clc1cc(Cl)c(cc1c1ccccc1Cl)Cl	1.0	1.0
Compound_87	CC(C#CC=CCNCc1cccc2c1cccc2)(C)C	0.62	1.0
Compound_88	OCC1OC(=O)C(C(C1O)O)O	0.24	0.0
Compound_89	C=CCCCCCCCCCCCC(C)C	0.95	1.0
Compound_90	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)c1ccco1	0.0	0.0
Compound_91	CCCBr	0.98	1.0
Compound_92	CC(Nc1nc(F)nc(n1)Nc1ccc(cc1NC(=O)N)N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)CNc1nc(F)nc(n1)Nc1ccc(cc1NC(=O)N)N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O	0.62	1.0
Compound_93	CNC(=CN(=O)=O)SC	0.88	1.0
Compound_94	NCCc1cc(OC)c(cc1OC)Cl	0.13	0.0
Compound_95	Cc1ccc(c(c1)C)C	0.92	1.0
Compound_96	Cc1nc2ccccc2c(=O)n1c1ccccc1C	0.02	0.0
Compound_97	ClC(Br)Br	0.99	1.0
Compound_98	CCCOC(=O)Cn1cc(I)c(=O)c(c1)I	0.02	0.0
Compound_99	CCCCCCCCCCCCCC(=O)OC(C)C	0.91	1.0
Compound_100	C=C[C@]12CN(C3[C@@H]2[C@]2(C4CC1C3CO4)C(=O)Nc1c2cccc1)C	0.03	0.0
Compound_101	ClC(=O)CC(C)(C)C	0.98	1.0
Compound_102	COc1ccc(c(c1)N(=O)=O)N	0.97	1.0
Compound_103	OCC(N(C)C)(CO)CO	0.02	0.0
Compound_104	CC1=CC(=O)N2C(O1)(c1ccccc1)c1cc(Cl)ccc1N(C(=O)C2)C	0.02	0.0
Compound_105	O=C(NC(C(=O)NCC(=O)O)CSc1cc(O)cc(c1Nc1ccccc1CC(=O)O)Cl)CCC(C(=O)O)N	0.03	0.0
Compound_106	Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1nc(=O)n([nH]1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C	0.01	0.0
Compound_107	CCc1ncc([nH]1)C	0.76	1.0
Compound_108	CCC1O[C@]2(CCC1C)C[C@@H]1C[C@H](O2)CC=C(C)CC(C)C=CC=C2[C@]3([C@H](C(=O)O1)C=C(C)[C@H]([C@H]3OC2)O)O	0.39	0.0
Compound_109	CN1CCC(CC1)N(c1ccccc1)Cc1cccs1	0.02	0.0
Compound_110	CCCCCCCCCl	0.98	1.0
Compound_111	CC(=O)C(Cl)C	0.97	1.0
Compound_112	CN1C(=O)CN=C(c2c1ccc(c2)N(=O)=O)c1ccccc1Cl	0.05	0.0
Compound_113	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N+](CC3)(C)CC2CC2)ccc1O)O	0.07	0.0
Compound_114	NCCOB(O)O	0.56	1.0
Compound_115	CCCNC(C(=O)Nc1c(C)csc1C(=O)OC)C	0.01	0.0
Compound_116	NC(=O)C(I)Br	0.91	1.0
Compound_117	OC1CC(C)(C)N(C(C1)(C)C)OC(=O)CC(C(=O)O)(CC(=O)O)O	0.07	0.0
Compound_118	Brc1c(C)c(Br)c(c(c1Br)Br)Br	0.98	1.0
Compound_119	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.0	0.0
Compound_120	CN(CCN1c2ccccc2Sc2c1cc(Cl)cc2)C	0.03	0.0
Compound_121	NCCCOCCCCCCCC(C)C	0.74	1.0
Compound_122	CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@H]1C(=O)O)OC)C)CCc1ccccc1	0.01	0.0
Compound_123	ClCC=C(Cl)C	0.82	1.0
Compound_124	COC(=O)CCc1c2=Cc3[nH]c(c(c3CCC(=O)O)C)C=C3NC(=Cc4[nH]c(C=c(c1C)[nH]2)c(C=C)c4C)C1=CC=C([C@H]([C@@]31C)C(=O)OC)C(=O)OC	0.04	0.0
Compound_125	CC(C(=O)O)Cl	0.89	1.0
Compound_126	OCCN(c1ccc(cc1)N)CCO	0.13	0.0
Compound_127	CS(=O)(=O)C	0.92	1.0
Compound_128	O1CCN(CC1)SSN1CCOCC1	0.59	1.0
Compound_129	Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C	0.98	1.0
Compound_130	CCOC(=O)C(=O)c1ccccc1	0.95	1.0
Compound_131	CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C	0.14	0.0
Compound_132	CCCC(=O)OC(=O)CCC	0.79	1.0
Compound_133	CC1CC(=O)c2c(S1)sc(c2)S(=O)(=O)N	0.54	1.0
Compound_134	O=C(C(C)C)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)C1CCCCC1	0.04	0.0
Compound_135	C1C2CC3CC1CC(C2)C3	0.99	1.0
Compound_136	OC(=O)C(C#CC=CCNCc1cccc2c1cccc2)(C)C	0.03	0.0
Compound_137	CCCCC#N	0.9	1.0
Compound_138	O=C(N(C)C)C(O)C	0.63	1.0
Compound_139	OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl	0.13	0.0
Compound_140	CN(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C	0.17	0.0
Compound_141	OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O	0.47	0.0
Compound_142	COCCc1ccc(cc1)OCC(CNCC)O	0.03	0.0
Compound_143	CCNC(=O)NC(=O)CC#N	0.27	0.0
Compound_144	COc1cc(Cl)c(cc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1cc(OC)c(cc1OC)Cl)C(=O)C)OC	0.51	1.0
Compound_145	Clc1cc(N)c(c(c1)S(=O)(=O)O)O	0.65	1.0
Compound_146	ClCCOCCOCCCl	0.97	1.0
Compound_147	OC(c1ccccc1)(C1CCCCC1)CCN1CCCCC1	0.0	0.0
Compound_148	O=C1c2c(C=C(C1=NNc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)cc(c(c2N)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O	0.67	1.0
Compound_149	Nc1ccccc1N	0.89	1.0
Compound_150	N#Cc1ccc(cc1)c1ccccc1	0.98	1.0
Compound_151	Oc1ccc(cc1O)C(C)(C)C	1.0	1.0
Compound_152	CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC	0.01	0.0
Compound_153	C1CC=CCCC=CCCC=C1	0.96	1.0
Compound_154	FC(c1cccc(c1)C(F)(F)F)(F)F	0.79	1.0
Compound_155	O=C1N(C)CC(=O)N2[C@@H]1Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2	0.95	1.0
Compound_156	CNc1ccc(cc1)C(=C1C=CC(=[N](C)C)C=C1)c1ccc(cc1)N(C)C	0.46	0.0
Compound_157	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCc1ccccc1	0.91	1.0
Compound_158	CN1CCNCC1	0.16	0.0
Compound_159	O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	0.13	0.0
Compound_160	Cc1cc(N)c2c(c1O)cccc2	0.99	1.0
Compound_161	O=Cc1cccc2c1OC(O2)(F)F	0.82	1.0
Compound_162	Oc1cccc(c1)c1cc(Cl)ccc1Cl	1.0	1.0
Compound_163	ClCCOP(=O)(OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl)OCCCl	0.91	1.0
Compound_164	CCCCCCCCCCCCN(C)C	0.79	1.0
Compound_165	FC(C(C(C(F)(F)F)(F)F)(F)F)F	0.13	0.0
Compound_166	COc1cc(ccc1OC)C(C(C)C)(CCCN(CCc1ccc(c(c1)OC)O)C)C#N	0.02	0.0
Compound_167	CCC(C(=O)O)Oc1c(I)cc(cc1I)I	0.96	1.0
Compound_168	OC1=NCC2(O1)CCN(CC2)CCc1ccccc1	0.01	0.0
Compound_169	OCCCC(=O)NCC(c1cccc(c1)OC)(CC)CC	0.01	0.0
Compound_170	Nc1ccn(c(=O)n1)C1CSC(O1)C(=O)O	0.01	0.0
Compound_171	CCCCN(C(=S)SCCC(=O)OC)CCCC	0.88	1.0
Compound_172	OC(=O)C1CCc2c(O1)ccc(c2)F	0.59	1.0
Compound_173	Nc1ccc(c(c1)O)C	0.87	1.0
Compound_174	O=C(NC(C(=O)O)(C)C)OCC1c2ccccc2c2c1cccc2	0.03	0.0
Compound_175	OS(=O)(=O)c1cccc2c1cccc2	0.87	1.0
Compound_176	CCOC(=O)c1cn(C2CC2)c2c(c1=O)ccc(c2OC(F)F)Br	0.06	0.0
Compound_177	OC(=O)Cc1ccccc1Nc1c(Cl)ccc(c1Cl)O	0.11	0.0
Compound_178	NC(=O)Cc1cccc2c1cccc2	0.25	0.0
Compound_179	COc1cc(C#N)cc(c1O)OC	0.66	1.0
Compound_180	OC(=O)CC1C(CNC1C(=O)O)C(=CC=CC(C(=O)O)C)C	0.02	0.0
Compound_181	OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC6C(OC(OC1C(C2O)O)C(O)C6O)CO)C(O)C5O)CO)C(O)C4O)CO)C(C3O)O)CO	0.22	0.0
Compound_182	CC(=O)C1(Cl)CC1	0.94	1.0
Compound_183	ClCC(OCC)(OCC)OCC	0.93	1.0
Compound_184	CN(C(CN1c2ccccc2Sc2c1nccc2)C)C	0.01	0.0
Compound_185	Nc1ccc(cc1)S(=O)(=O)NCc1ccccc1	0.24	0.0
Compound_186	Nc1ccc(c(c1)C)C	0.99	1.0
Compound_187	O=C1CCCCCCCCCCC(=O)OCCO1	0.86	1.0
Compound_188	CC(Cc1ccc(cc1)F)N	0.37	0.0
Compound_189	FC(C(Cl)(Cl)Cl)(F)F	0.77	1.0
Compound_190	FC1CC(C(C1(F)F)(F)F)(F)F	0.87	1.0
Compound_191	Clc1ccc(cc1)Cn1c(C)nc2c1cccc2	0.14	0.0
Compound_192	Oc1ccc(cc1N)S(=O)(=O)N	0.12	0.0
Compound_193	ClCCN(C(=O)NCc1cnc(nc1N)C)N=O	0.02	0.0
Compound_194	COP(=S)(Oc1ccccc1C(=O)OC(C)C)N	0.94	1.0
Compound_195	ClCCCBr	0.71	1.0
Compound_196	N#CCc1cc(OCc2ccccc2)c(cc1N(=O)=O)OCc1ccccc1	0.91	1.0
Compound_197	CC(=O)NCCNC(=O)C	0.09	0.0
Compound_198	ClC1=C(Cl)C2(CC1(Cl)C1C2C2C(C1C1C2C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl	0.97	1.0
Compound_199	COC(=O)C(c1ccccc1)(c1ccccc1)O	0.93	1.0
Compound_200	O=C1CC[C@H](N1)C(=O)O	0.01	0.0
Compound_201	Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_202	FCSC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.03	0.0
Compound_203	O=N(=O)c1cc(cc(c1C(=O)O)N)N(=O)=O	0.4	0.0
Compound_204	O=C(NC(C(=O)NCC(=O)O)CSc1cc(Nc2c(Cl)cccc2Cl)c(cc1O)CC(=O)O)CCC(C(=O)O)N	0.03	0.0
Compound_205	Clc1ccc(cn1)C(F)(F)F	0.92	1.0
Compound_206	CCOC(=O)C1=C(COCCN2C(=O)c3c(C2=O)cccc3)NC(=C(C1c1ccccc1Cl)C(=O)OC)C	0.14	0.0
Compound_207	COC(=O)c1ccc2c(c1)NC(=O)C2	0.05	0.0
Compound_208	Oc1cc(C)c(c(c1O)C)Cl	0.96	1.0
Compound_209	BrC1CCC(Br)C(CCC1Br)Br	1.0	1.0
Compound_210	CCCCOCCOCCOC(=O)CCC(=O)OCCOCCOCCCC	0.91	1.0
Compound_211	COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1	0.06	0.0
Compound_212	OP(OC(C)(C)C)OC(C)(C)C	0.91	1.0
Compound_213	OC(=O)c1ccc(c(c1)N(=O)=O)Cl	0.71	1.0
Compound_214	NCC1CCCCN1	0.04	0.0
Compound_215	c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3	1.0	1.0
Compound_216	CC(CCCCCCCOC(=O)C(=C)C)C	0.98	1.0
Compound_217	NNC(=O)c1ccncc1	0.1	0.0
Compound_218	ClN1C(=O)CCC1=O	0.89	1.0
Compound_219	N#CC=C(CCC=C(CC)C)C	0.54	1.0
Compound_220	OCC(Cc1ccc(cc1)C(C)(C)C)C	0.73	1.0
Compound_221	O=c1c2ccccc2[nH]c2c1cccc2	0.93	1.0
Compound_222	Oc1ccc2c(c1)CCCC2	0.99	1.0
Compound_223	C=CC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)C(=NOCOC(=O)C(C)(C)C)c1csc(n1)N	0.01	0.0
Compound_224	COc1ccc(c(c1)N)OC	0.97	1.0
Compound_225	NCC(=O)N[C@H](C(=O)O)CCC(=O)N	0.01	0.0
Compound_226	CCCCNC(=S)NCCCC	0.59	1.0
Compound_227	CCC=CC=CCCCCCCOC(=O)C	0.96	1.0
Compound_228	CCN(CCOC(=O)C(c1ccccc1)c1ccccc1)CC	0.01	0.0
Compound_229	CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C	0.98	1.0
Compound_230	N#CC(=CS(=O)(=O)c1ccccc1)Cl	0.97	1.0
Compound_231	CN(CCOCCOC(=O)N1c2ccccc2Sc2c1cccc2)C	0.02	0.0
Compound_232	CCC=CCC(OC(=O)c1ccccc1O)C	0.89	1.0
Compound_233	BrN1C(=O)N(C(C1=O)(C)C)Cl	0.91	1.0
Compound_234	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.02	0.0
Compound_235	CCCCCCCC(=O)OCC(CCCCC)CCC	0.9	1.0
Compound_236	C=C1C2CCC(C1(C)C)C2	0.96	1.0
Compound_237	SC(C(C(=O)O)S)C(=O)O	0.35	0.0
Compound_238	CCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.98	1.0
Compound_239	O=C1CN(C(=O)N1)N=Cc1ccc(o1)c1ccc(cc1)N(=O)=O	0.03	0.0
Compound_240	OC1CCCC=C1	0.92	1.0
Compound_241	CCCc1cc(ccn1)C(=S)N	0.01	0.0
Compound_242	CCC(=C(c1ccc(cc1)O)c1ccccc1)c1ccccc1	0.96	1.0
Compound_243	C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)(C)C	0.08	0.0
Compound_244	ClCC1=C(C(=O)OCc2ccc(cc2)OC)N2C(SC1)C(C2=O)NC(=O)Cc1ccccc1	0.01	0.0
Compound_245	OC1CCC(CC1)C(C1CCC(CC1)O)(C)C	0.59	1.0
Compound_246	ClC1=C(Cl)C2(C(C1(Cl)C1C2CCC=CCC1)(Cl)Cl)Cl	0.89	1.0
Compound_247	Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O	0.97	1.0
Compound_248	ClCC(c1cccc(c1)O)O	0.92	1.0
Compound_249	O=C1COCCN1c1ccccc1	0.15	0.0
Compound_250	Brc1cc(c(c(c1Br)Br)Br)C1CC2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.82	1.0
Compound_251	CCCCCCCCCCCCCCC=C	0.97	1.0
Compound_252	CCCCCCCCCC(C=O)C	0.96	1.0
Compound_253	OC(=O)c1ccc(c(c1O)C)O	0.31	0.0
Compound_254	CCCCCCC(CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(CCCCCC)O)O	0.06	0.0
Compound_255	CC(=O)NNc1ccccc1	0.45	0.0
Compound_256	Clc1cc(ccc1Oc1ccc(c(c1)O)N(=O)=O)C(F)(F)F	0.99	1.0
Compound_257	O=CCCc1ccccc1	0.71	1.0
Compound_258	CN(Cc1c(Cl)cccc1NC(=O)c1ccccc1)CC(=O)N1CCOCC1	0.02	0.0
Compound_259	N#CSCC(=O)O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C	0.64	1.0
Compound_260	CCCCc1ccc(cc1O)O	0.87	1.0
Compound_261	OC(=N)Cc1cccc(c1N)C(=O)c1ccccc1	0.02	0.0
Compound_262	FC(C1(F)C(F)(F)C(C1(F)C(F)(F)F)(F)F)(F)F	0.93	1.0
Compound_263	CC(=O)C(C(=O)Nc1ccccc1Cl)N=Nc1ccc(cc1N(=O)=O)S(=O)(=O)O	0.96	1.0
Compound_264	CNCCC(c1ccccn1)c1ccc(cc1)Cl	0.05	0.0
Compound_265	CN1CN(C)CN(C1)C	0.21	0.0
Compound_266	COC(=O)c1cc(N=NC(C(=O)Nc2ccc3c(c2)[nH]c(=O)[nH]3)C(=O)C)cc(c1)C(=O)OC	0.07	0.0
Compound_267	NCCCOCCCCCCCCCCC(C)C	0.74	1.0
Compound_268	CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C	0.5	0.0
Compound_269	O=c1[nH]c(=O)c2c(n1)[nH][nH]c2	0.02	0.0
Compound_270	COc1ccc2c3c1OC1C43CCN(C(C2)C4C=CC1=O)C	0.02	0.0
Compound_271	O=S(CC(COP(=O)(O)O)(COP(=O)(O)O)CSCCC(C(F)(F)F)(F)F)CCC(C(F)(F)F)(F)F	0.63	1.0
Compound_272	COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C	0.0	0.0
Compound_273	Clc1ccc2c(c1)n(=O)nc(n2)n1cncc1	0.65	1.0
Compound_274	CC(CC(N=C1C=CC(=Nc2ccccc2)C=C1)C)C	0.9	1.0
Compound_275	CCCC1CNC(C1)C(=O)NC(C1OC(S(=O)C)C(C(C1O)O)O)C(Cl)C	0.04	0.0
Compound_276	CCOC(=O)C1CC(=NN1c1ncccc1Cl)Br	0.29	0.0
Compound_277	COC1=CC(=O)C=C(C1=O)OC	0.74	1.0
Compound_278	ClC(C(F)(F)F)Cl	0.86	1.0
Compound_279	NCC1CCC(CC1)C(=O)O	0.01	0.0
Compound_280	Brc1cc(Br)c(c(c1Br)Br)Br	0.97	1.0
Compound_281	Clc1cc(Cl)c(c(c1)Cl)N	0.97	1.0
Compound_282	c1ccc(nc1)NCCNc1ccccn1	0.1	0.0
Compound_283	CC(=O)c1c(Cl)ccc(c1Cl)F	0.89	1.0
Compound_284	CN(CCCC1(O)c2ccccc2CCc2c1cccc2)C	0.01	0.0
Compound_285	CCCCCCOC(=O)c1ccccc1O	0.98	1.0
Compound_286	OC(=O)c1nc2CCCCc2c2c1CCCC2	0.08	0.0
Compound_287	CCCCN(C(=O)N(CCCC)CCCC)CCCC	0.62	1.0
Compound_288	ClCC(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.91	1.0
Compound_289	ClCCOc1ccc(cc1)C(=O)c1ccccc1	0.76	1.0
Compound_290	COC(=O)C=C1CCCC1	0.96	1.0
Compound_291	CCOc1cc(ccc1C(=O)OCC)CC(=O)O	0.71	1.0
Compound_292	Cc1cc(N)c(cc1Cl)S(=O)(=O)O	0.43	0.0
Compound_293	CCOC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)N(=O)=O)c1ccc(cc1)OC	0.03	0.0
Compound_294	CN=C(NN(=O)=O)N	0.8	1.0
Compound_295	CC(c1ccc(cc1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C	0.96	1.0
Compound_296	C[n+]1cccc(c1)OC(=O)N(CCCCCCN(C(=O)Oc1ccc[n+](c1)C)C)C	0.06	0.0
Compound_297	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCC(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.83	1.0
Compound_298	Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O	0.98	1.0
Compound_299	O=C1C=CC(=O)N1c1ccccc1	0.1	0.0
Compound_300	OC1CC(C)C(=O)C(C1)(C)C	0.47	0.0
Compound_301	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O	0.59	1.0
Compound_302	CCCC[N+](CCCC)(CCCC)CCCC	0.72	1.0
Compound_303	OC(=O)C(C)(C)C	0.71	1.0
Compound_304	CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2	0.0	0.0
Compound_305	CCOC(=O)C(C(=C)C)O	0.5	0.0
Compound_306	IC(I)I	0.99	1.0
Compound_307	Cc1ccc(c(c1)O)C(C)C	0.99	1.0
Compound_308	CSCCC=O	0.98	1.0
Compound_309	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)C(=O)N)Cc1cccs1	0.0	0.0
Compound_310	COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C	0.03	0.0
Compound_311	NCC=C	0.6	1.0
Compound_312	C=CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C	0.68	1.0
Compound_313	O=C(NC1C(=O)N2C1S(=O)CC(=C)C2C(=O)OCc1ccc(cc1)N(=O)=O)Cc1ccccc1	0.16	0.0
Compound_314	O=N(=O)c1[nH]cnc1	0.64	1.0
Compound_315	ClCCCC(=O)Cl	0.94	1.0
Compound_316	FCC(F)(F)F	0.84	1.0
Compound_317	N#CC1CCCCC1	0.99	1.0
Compound_318	CCOC(CC)(C)C	0.89	1.0
Compound_319	COc1cc(OC)c(cc1NC(=O)c1cc2ccccc2cc1O)Cl	0.86	1.0
Compound_320	Clc1ccc(cn1)C	0.98	1.0
Compound_321	CCCCOC=C	0.99	1.0
Compound_322	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCC=CCCCCCCCC	0.87	1.0
Compound_323	CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl	0.97	1.0
Compound_324	O=N(=O)c1cc(ccc1C(=O)O)N(=O)=O	0.56	1.0
Compound_325	CCCCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.02	0.0
Compound_326	CC(Cn1cnc2c1c1ccccc1nc2N)C	0.05	0.0
Compound_327	OC[P+](CO)(CO)CO	0.97	1.0
Compound_328	CC1CC=CCCCCCCCCC(=O)C1	0.99	1.0
Compound_329	CC1=CCC2C(C1)C(=O)OC2=O	0.6	1.0
Compound_330	FC(c1n[nH]c(=O)s1)(F)F	0.31	0.0
Compound_331	N#Cc1ccc(c(c1)Cl)Cl	0.85	1.0
Compound_332	Cc1cccc2c1n1cnnc1s2	0.93	1.0
Compound_333	CC(N(=O)=O)C	0.93	1.0
Compound_334	ClP(c1ccccc1)Cl	0.98	1.0
Compound_335	CCN(CC(CNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)O)CC	0.03	0.0
Compound_336	O=N(=O)c1ccc(c(c1)Oc1ccccc1)NS(=O)(=O)C	0.05	0.0
Compound_337	O=C=Nc1ccccc1Cc1ccccc1N=C=O	0.54	1.0
Compound_338	CC(=O)Oc1ccc(cc1)C	0.99	1.0
Compound_339	O=C1OC(=O)c2c1cc(cc2)C(=O)O	0.13	0.0
Compound_340	Clc1ccc(cc1)Oc1ccc(cc1NC(=O)c1ccc(c(c1)N=NC(C(=O)Nc1cc(Cl)c(cc1C)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(ccc1Oc1ccc(cc1)Cl)C(F)(F)F)C(=O)C)Cl)C(F)(F)F	0.42	0.0
Compound_341	Nc1ccc(cc1)O	0.98	1.0
Compound_342	OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O	0.06	0.0
Compound_343	O=CC[C@@H]1CC=C(C1(C)C)C	0.54	1.0
Compound_344	COC(=O)CC(c1ccc(cc1)OC)OC	0.81	1.0
Compound_345	SCCSCC(SCCS)CS	0.82	1.0
Compound_346	CCC(=O)C=CC1C(=CCCC1(C)C)C	0.51	1.0
Compound_347	OC(=O)c1ccc(cc1)C(C)(C)C	0.91	1.0
Compound_348	N1CCC(CC1)COC(c1ccccc1)c1ccccc1	0.12	0.0
Compound_349	CCCCCCCCCC(=O)N(C)C	0.95	1.0
Compound_350	COC(=O)c1cccc(c1)C(=O)OC	0.92	1.0
Compound_351	COCCOc1cc(N=Nc2ccc(cc2)Nc2nc(NCCCN(CC)CC)nc(n2)NCCCN(CC)CC)c(cc1NN=C1C(=O)c2cc(N)ccc2C=C1S(=O)(=O)O)NC(=O)C	0.09	0.0
Compound_352	O=CC(=CC1OCC(CO1)(C)C)C	0.33	0.0
Compound_353	O=C1O[C@H]([C@H]2[C@@H]1C2(C)C)C(Br)(Br)Br	0.93	1.0
Compound_354	FC=C	0.99	1.0
Compound_355	OCC1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C	0.38	0.0
Compound_356	ClCC(CBr)Br	0.08	0.0
Compound_357	O=C(CCC(=O)N(CCCCCNC(=O)OCc1ccccc1)O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O	0.05	0.0
Compound_358	c1cc2cccc3c2c(c1)CC3	0.98	1.0
Compound_359	O=C1C=C[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.37	0.0
Compound_360	CCOCCOC(=O)CBr	0.99	1.0
Compound_361	Cc1ncn(c1)c1cc(cc(c1)C(F)(F)F)N(=O)=O	0.89	1.0
Compound_362	CCCCC=C	0.94	1.0
Compound_363	CCCc1ccccc1	0.91	1.0
Compound_364	Cc1ccc(c(c1)[C@H](c1ccccc1)CCN(C(C)C)C(C)C)O	0.07	0.0
Compound_365	CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2C4=NC5(NC4=C(C(=O)c2c(c3C)O)NC(=O)C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)C)CCN(CC5)CC(C)C	0.01	0.0
Compound_366	Brc1ccc2c3c1ccc1c3c(cc2)c(cc1Br)Br	1.0	1.0
Compound_367	O=N(=O)OCCNC(=O)c1cccnc1	0.01	0.0
Compound_368	COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC	0.73	1.0
Compound_369	CC(=O)OCCc1ccccc1	0.91	1.0
Compound_370	CCCCCCCCCCC(c1ccc(cc1)S(=O)(=O)O)C	0.51	1.0
Compound_371	CCC(C(c1ccc(c(c1)O)O)O)NC(C)C	0.01	0.0
Compound_372	Oc1cccc(c1)N(=O)=O	0.99	1.0
Compound_373	NCCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N	0.03	0.0
Compound_374	OC(=O)CC(C(=O)O)CP1(=O)Oc2ccccc2c2c1cccc2	0.17	0.0
Compound_375	CCC12COC(N2C(OC1)C(C)C)C(C)C	0.2	0.0
Compound_376	CCO[C@@H]1[C@@H](OC)[C@@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C	0.02	0.0
Compound_377	Clc1cc(Cl)c(cc1N)Cl	0.99	1.0
Compound_378	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N)C1(N2CC2C1N2)OC	0.01	0.0
Compound_379	O=C(c1ccccc1)ONC(=N)N	0.19	0.0
Compound_380	CCCCC(COC(=O)CSCC(=O)OCC(CCCC)CC)CC	0.83	1.0
Compound_381	CCOC(=O)c1ccc(nc1)C#Cc1ccc2c(c1)C(C)(C)CCS2	0.05	0.0
Compound_382	COC(=O)c1ccccc1c1ccc(cc1)CBr	0.96	1.0
Compound_383	Brc1c(CCc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.96	1.0
Compound_384	CC(COC(=O)C=CC(=O)OCC(C)C)C	0.64	1.0
Compound_385	OCCC=CCC	0.97	1.0
Compound_386	FC(C(F)(F)F)(C(F)(F)F)F	0.12	0.0
Compound_387	Clc1cc(Cl)c2c(c1)oc1c2cc(cc1C(C)(C)C)Cl	0.99	1.0
Compound_388	OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1	0.04	0.0
Compound_389	O=N(=O)c1cc(ccc1Cl)C(F)(F)F	0.96	1.0
Compound_390	CCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC	0.87	1.0
Compound_391	CCOC(=O)C=C1SC(C(=O)N1C)N1CCCCC1	0.03	0.0
Compound_392	Oc1ccccc1Cc1ccccc1	0.99	1.0
Compound_393	C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C	0.9	1.0
Compound_394	O=C1CCCC(=O)C1	0.97	1.0
Compound_395	C=CCOCC(CO)(CO)CC	0.74	1.0
Compound_396	FC(C(F)(F)F)(C(F)(F)O)OC(C(S(=O)(=O)O)(F)F)(F)F	0.59	1.0
Compound_397	Clc1ccc(c(c1)Cl)C(=O)Cl	0.93	1.0
Compound_398	SCCCS(=O)(=O)O	0.08	0.0
Compound_399	OC1C(O)CC(CC1O)(O)C(=O)O	0.08	0.0
Compound_400	OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O	0.73	1.0
Compound_401	OC(=O)c1ncc(c(c1Cl)Cl)Cl	0.63	1.0
Compound_402	OCCN1CCOCC1	0.27	0.0
Compound_403	C1CCC(CC1)NSc1nc2c(s1)cccc2	0.25	0.0
Compound_404	O=NC=c1ccn(cc1)COCn1ccc(=CN=O)cc1	0.04	0.0
Compound_405	NC(=O)CI	0.07	0.0
Compound_406	FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)O)F	0.83	1.0
Compound_407	CCOC(=O)CC1(C)OCCO1	0.85	1.0
Compound_408	CC(=O)COc1c(C)cccc1C	0.55	1.0
Compound_409	CC(CCCC(CCCC(C)C)C)CCCC1(C)CCc2c(O1)c(C)c(c(c2)O)C	0.07	0.0
Compound_410	O=C1NC(=O)C2C1CCC2	0.08	0.0
Compound_411	Oc1ccc(cc1)S(=O)(=O)O	0.4	0.0
Compound_412	IC#CCOCCOC(=O)Nc1ccccc1	0.58	1.0
Compound_413	O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccccc1OCCOc1ccccc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C	0.01	0.0
Compound_414	CN(CCC(c1ccccc1Cl)(c1ccccc1)O)C	0.01	0.0
Compound_415	Oc1ccc(cc1)NS(=O)(=O)c1ccccc1	0.61	1.0
Compound_416	BrCC(COc1c(Br)cc(cc1Br)Br)Br	0.82	1.0
Compound_417	COC(=O)C(C(OC(C(OC(C(F)(F)F)(C(=O)O)F)(F)F)(C(F)(F)F)F)(F)F)(F)F	0.73	1.0
Compound_418	COC1CC(CCC1OC(=O)C(CO)(CO)C)CC(C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(OC)C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)C1)C)C)O)OC)C)C)C)C	0.05	0.0
Compound_419	CCCCCCCCCCCO	0.97	1.0
Compound_420	c1ccc(cc1)C=CCN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.0	0.0
Compound_421	OC(c1ccccc1)(c1ccccc1)C#CCN1CCCC1	0.07	0.0
Compound_422	CCOCCOCCOCCOCCOCC	0.98	1.0
Compound_423	O=C(C(F)(F)F)OC(=O)C(F)(F)F	0.96	1.0
Compound_424	ClN1C(=O)N(C(C1=O)(C)C)Cl	0.81	1.0
Compound_425	OC(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O	0.0	0.0
Compound_426	CC(=O)Nc1ccc(cc1)c1ccc(o1)C=NN1CC(=O)NC1=O	0.01	0.0
Compound_427	CCN(c1cccc(c1)c1ccnc2n1ncc2C#N)C(=O)C	0.18	0.0
Compound_428	CC(P(=O)(O)O)(P(=O)(O)O)O	0.02	0.0
Compound_429	COc1ccc2c(c1)n(CC(=O)O)c(c2C(=O)c1ccc(cc1)F)C	0.04	0.0
Compound_430	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCC(=O)O)C)N	0.01	0.0
Compound_431	S=C=Nc1ccc(c(c1)C(F)(F)F)C#N	0.47	0.0
Compound_432	O=C(C(C)C)Nc1cccc(c1)C(F)(F)F	0.86	1.0
Compound_433	Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O	0.98	1.0
Compound_434	CN1C[C@@H](CC2[C@H]1Cc1c[nH]c3c1c2ccc3)/C(=N/[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)/O	0.0	0.0
Compound_435	CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2	0.01	0.0
Compound_436	O=CCC(C)C	0.96	1.0
Compound_437	CCN(C(CN1c2ccccc2Sc2c1cccc2)C)CC	0.0	0.0
Compound_438	ClCC(CCl)Cl	0.98	1.0
Compound_439	OCc1ccc2c(c1)C(CC(O2)O)c1ccccc1	0.93	1.0
Compound_440	CN(C)C	0.05	0.0
Compound_441	CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)O)C	0.64	1.0
Compound_442	OCCOc1c(Br)cc(cc1Br)Br	0.72	1.0
Compound_443	COc1cc(ccc1N)N(=O)=O	0.97	1.0
Compound_444	COCCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.01	0.0
Compound_445	Clc1ccc(cc1)c1[nH]c(=O)c2c1c(=O)[nH]c2c1ccc(cc1)Cl	0.13	0.0
Compound_446	ClC1CC(C(C1(Cl)Cl)Cl)(Cl)Cl	0.86	1.0
Compound_447	CC(c1cc(Cl)c(c(c1)Cl)O)(c1cc(Cl)c(c(c1)Cl)O)C	0.99	1.0
Compound_448	OC(=O)CNC(=O)c1ccccc1O	0.09	0.0
Compound_449	S=c1scc([nH]1)c1ccncc1	0.59	1.0
Compound_450	O=C1C2C(C2N(=O)=O)C(=O)N1Cc1ccccc1	0.07	0.0
Compound_451	N#CC1(C)CC(=O)CC(C1)(C)C	0.93	1.0
Compound_452	Nc1ccnc(=O)[nH]1	0.03	0.0
Compound_453	O=N(=O)c1cc(Br)c(c(c1)N(=O)=O)N	0.98	1.0
Compound_454	CC1CCC2=C(C1)C(=O)OC2=O	0.46	0.0
Compound_455	FC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(C(F)(F)F)OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F	0.79	1.0
Compound_456	S=C1SCN(CN1Cc1ccccc1)Cc1ccccc1	0.03	0.0
Compound_457	CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O	0.16	0.0
Compound_458	CCOC(=O)C1=C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3	0.02	0.0
Compound_459	C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(CCC12)O	0.07	0.0
Compound_460	NCCCCCCCCC=CCCCCCCOCC	0.97	1.0
Compound_461	OCC=C	0.99	1.0
Compound_462	O=C=Nc1cccc2c1cccc2N=C=O	0.69	1.0
Compound_463	CCCCCCCCCCCCCCCCC=C	0.97	1.0
Compound_464	O=C1CCC2OC1OC2	0.55	1.0
Compound_465	COC(=O)[C@@]1(O)C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3	0.06	0.0
Compound_466	NC(=O)CC(c1ccc(cc1)Cl)CC(=O)O	0.02	0.0
Compound_467	O=C(c1cccc(c1)C(=O)NC1CC(C)(C)NC(C1)(C)C)NC1CC(C)(C)NC(C1)(C)C	0.06	0.0
Compound_468	NC(=NCCCC(C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NCC(C2)C)N	0.01	0.0
Compound_469	O=c1oc(=O)c2c([nH]1)cccc2	0.17	0.0
Compound_470	CCCCCCCCC=CCCCCCCCC(=O)NCC(O)C	0.26	0.0
Compound_471	Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc2c(c1)C(=O)NC2=O	0.18	0.0
Compound_472	Oc1ccc2c(c1)[nH]c(n2)c1cscn1	0.42	0.0
Compound_473	CC(C(c1ccc(cc1)O)c1ccc(cc1)O)C	0.99	1.0
Compound_474	N#Cc1ccccc1NC(=O)c1snc(c1Cl)Cl	0.9	1.0
Compound_475	NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCC(CC)C)CCN	0.01	0.0
Compound_476	CCCCNCC(=O)Nc1c(C)cccc1Cl	0.08	0.0
Compound_477	CNC(C1(CCC1)c1ccc(cc1)Cl)CC(C)C	0.13	0.0
Compound_478	OCC1OC(OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)C(C(C1O)O)O	0.06	0.0
Compound_479	OC(=O)c1ccc(cc1)n1[nH]nnc1=S	0.17	0.0
Compound_480	NC(=NN=Cc1c(Cl)cccc1Cl)N	0.01	0.0
Compound_481	C[C@H]1C=CC=C2CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2CC(CC=C(C1)C)O[C@]1(C2)CC[C@@H](C(O1)C)C	0.25	0.0
Compound_482	CCCOP(=O)(OCCC)OCCC	0.96	1.0
Compound_483	CC(O)(C)C	0.87	1.0
Compound_484	Clc1ccc(c(c1)Cl)N1N=C(CC1(C)C(=O)O)C(=O)O	0.08	0.0
Compound_485	COc1ccc(cc1)C=C(C(=O)OC)C(=O)OC	0.32	0.0
Compound_486	C[C@H]([C@@H](O)C)O	0.7	1.0
Compound_487	COc1ccc2c(c1)ccc(c2)C(=CC(=O)C)O	0.98	1.0
Compound_488	CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O	0.08	0.0
Compound_489	CC(c1ccccc1)C(=O)O	0.45	0.0
Compound_490	OC(=O)CN(CC(=O)O)CCCN(CC(=O)O)CC(=O)O	0.02	0.0
Compound_491	COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1O)CCN(C)C	0.01	0.0
Compound_492	CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C	0.52	1.0
Compound_493	CCN(C(=O)C(=Cc1cc(O)c(c(c1)N(=O)=O)O)C#N)CC	0.19	0.0
Compound_494	CCOC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.68	1.0
Compound_495	CC(=O)N	0.95	1.0
Compound_496	CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)F)F	0.08	0.0
Compound_497	Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C	0.32	0.0
Compound_498	CCCCCCCCCCCCCCCCCC(=O)OCC([C@H]1OC[C@H]([C@@H]1O)O)O	0.62	1.0
Compound_499	Oc1ccc(cc1C(c1ccccc1)(C)C)C(c1ccccc1)(C)C	1.0	1.0
Compound_500	ON=C(c1ccccc1)N	0.13	0.0
Compound_501	CCCCCCCCCCCCCCCC[N+](C)(C)C	0.52	1.0
Compound_502	COc1ccc(c(c1)NC(=O)C)OC	0.78	1.0
Compound_503	OCCCCCCCCCCC(C)C	0.94	1.0
Compound_504	Cc1ccc(cc1)OS(=O)(=O)c1c(C)cc(cc1C)C	0.94	1.0
Compound_505	CCCCC[C@H](CC[C@@H]1[C@@H](O)C[C@@H]2[C@H]1Cc1cccc(c1C2)OCC(=O)O)O	0.4	0.0
Compound_506	CNCCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F	0.35	0.0
Compound_507	OC(=O)CC1=C(C)C(=Cc2ccc(cc2)S(=O)C)c2c1cc(F)cc2	0.19	0.0
Compound_508	OC(=O)C(c1cc(ccc1O)S(=O)(=O)O)NCCNC(c1cc(ccc1O)S(=O)(=O)O)C(=O)O	0.09	0.0
Compound_509	CCSC(=O)N(CC(C)C)CC(C)C	0.97	1.0
Compound_510	O=C1N=C2N(C1)Cc1c(N2)ccc(c1Cl)Cl	0.01	0.0
Compound_511	Clc1cc2c(cc1Cl)oc1c2c(Cl)c(cc1)Cl	1.0	1.0
Compound_512	Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)c1c2cc(Br)c(=O)c(c2oc2c1cc(Br)c(c2Br)O)Br	0.89	1.0
Compound_513	NC1CC2CCC(C1)N2Cc1ccccc1	0.02	0.0
Compound_514	Oc1ccc(cc1)c1c(Cl)c(Cl)c(c(c1Cl)Cl)O	0.99	1.0
Compound_515	N(Cc1ccccc1)CCNCc1ccccc1	0.06	0.0
Compound_516	CCCCC(C(=O)OOC(CCC(OOC(=O)C(CCCC)CC)(C)C)(C)C)CC	0.82	1.0
Compound_517	Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O	0.73	1.0
Compound_518	CCCCCCCCc1ccccc1O	0.12	0.0
Compound_519	CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1csc(n1)N)C	0.01	0.0
Compound_520	COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C	1.0	1.0
Compound_521	Oc1c(C)cc(cc1C)C(C)(C)C	1.0	1.0
Compound_522	Sc1nccs1	0.97	1.0
Compound_523	OC(=O)CSCC(=NC1CCSC1=O)O	0.01	0.0
Compound_524	ClCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl	0.11	0.0
Compound_525	O=C1C(c2ccc3c(n2)c(ccc3)N2C(=O)c3c(C2=O)c(Cl)c(c(c3Cl)Cl)Cl)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.61	1.0
Compound_526	COC1=CC(=O)OC(C1)C=Cc1ccccc1	0.79	1.0
Compound_527	COC12CCC3(CC1C(C(C)(C)C)(O)C)C14C2Oc2c4c(CC3NCC1)ccc2OC1OC(C(=O)O)C(C(C1O)O)O	0.02	0.0
Compound_528	Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N	0.69	1.0
Compound_529	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCCN1C(C)(C)CC(CC1(C)C)OC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.04	0.0
Compound_530	OCC(COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)O)(C)C)O	0.58	1.0
Compound_531	CCCCCCCCCCCC(=O)OCC([C@H]1OC[C@H]([C@@H]1O)O)O	0.62	1.0
Compound_532	CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC	0.98	1.0
Compound_533	CCNS(=O)(=O)c1cc(Cl)c(c(c1C)Cl)N	0.18	0.0
Compound_534	O[C@@H](C(=O)O)CCC(C)C	0.1	0.0
Compound_535	OC(=O)c1ccc(cc1)Cl	0.9	1.0
Compound_536	CN(CCCN1c2ccccc2C(c2c1cccc2)(C)C)C	0.0	0.0
Compound_537	CC(Cc1ccccc1)NCCC#N	0.13	0.0
Compound_538	OCCNc1ccc(cc1N(=O)=O)Cl	0.42	0.0
Compound_539	NCCc1c[nH]c2c1cccc2	0.01	0.0
Compound_540	ClC(=CNc1ccccc1)C=Nc1ccccc1	0.26	0.0
Compound_541	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.01	0.0
Compound_542	OCCCCO	0.94	1.0
Compound_543	OCC(=O)C1(O)C(C)CC2C1(C)CC1OC31C2CCC1=CC(=O)C=CC31C	0.23	0.0
Compound_544	Fc1ccc(cc1)N1CCN(CC1)CCC(N=C(c1cccnc1)O)C	0.0	0.0
Compound_545	CNC(=O)c1nccc(c1)Oc1ccc(cc1)N	0.32	0.0
Compound_546	CCC(OC(CC)O)O	0.74	1.0
Compound_547	CC(C#N)O	0.92	1.0
Compound_548	CC(c1ccccc1)CC(C#N)(C)C	0.95	1.0
Compound_549	O=CN1CCOCC1	0.27	0.0
Compound_550	OCC1CO1	0.95	1.0
Compound_551	CCCN(=O)(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC	0.16	0.0
Compound_552	COC(=O)c1ccc(c(c1)OC)CBr	0.95	1.0
Compound_553	Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O	0.15	0.0
Compound_554	Clc1nc(Cl)c(cc1Cl)Cl	0.99	1.0
Compound_555	CC(N=C(N=C(Nc1ccc(cc1)Cl)N)N)C	0.04	0.0
Compound_556	COC(=O)C(c1cccs1)(c1cccs1)O	0.66	1.0
Compound_557	Fc1ccc2c(c1)C(=O)C(C2)C	0.97	1.0
Compound_558	Brc1c(ccc2c1nccn2)NC1=NCCN1	0.0	0.0
Compound_559	CC[N+](Cc1ccccc1)(CC(=O)Nc1c(C)cccc1C)CC	0.0	0.0
Compound_560	CSCC(=NOC(=O)NC)C(C)(C)C	0.22	0.0
Compound_561	COC(=O)OC(=O)OC	0.65	1.0
Compound_562	CCN(C(CC(=O)Nc1ccccc1)C)CC	0.1	0.0
Compound_563	CN(CCCNCCCN(C)C)C	0.35	0.0
Compound_564	CCCCC(CN1C(=O)C2C(C1=O)C1CC2C=C1)CC	0.36	0.0
Compound_565	CCc1ccc(cc1)CCc1ccccc1	0.95	1.0
Compound_566	CC(CC(CC(c1ccc(c(c1)C(CC(CC(C)C)C)C)O)C)C)C	0.75	1.0
Compound_567	O=C1OCC(=O)c2c1cccc2	0.69	1.0
Compound_568	Oc1cc2c(=O)cc(oc2cc1O)c1ccccc1	0.99	1.0
Compound_569	O=C(c1c(C)n2c3c1cccc3OCC2CN1CCOCC1)c1cccc2c1cccc2	0.03	0.0
Compound_570	O=c1[nH]c(=O)c2c3c1cccc3ccc2	0.25	0.0
Compound_571	N#Cc1c(C(=O)Nc2ccc(c(c2)C)N=Nc2ccc(cc2)N)c(Cl)c(c(c1Cl)Cl)Cl	0.84	1.0
Compound_572	CC(=O)OC1CN2CCC1CC2	0.0	0.0
Compound_573	CCCC(N1CCCC1)Cc1ccccc1	0.45	0.0
Compound_574	O=C(Oc1cc(N(=O)=O)c(cc1Cl)Cl)Oc1cc(N(=O)=O)c(cc1Cl)Cl	0.94	1.0
Compound_575	CC(=O)OCC(OCn1cnc2c1[nH]c(NC(=O)C)nc2=O)COC(=O)C	0.01	0.0
Compound_576	COC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CCC1=O)C	0.35	0.0
Compound_577	NC(=O)NC(=O)O	0.06	0.0
Compound_578	O[C@H](CN1CCN(C[C@H]1C(=NC(C)(C)C)O)Cc1cccnc1)C[C@@H](C(=N[C@@H]1[C@H](O)Cc2c1cccc2)O)Cc1ccccc1	0.0	0.0
Compound_579	CCCCCCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)CC	0.51	1.0
Compound_580	CCCCC=O	0.97	1.0
Compound_581	FCCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.35	0.0
Compound_582	COC1CCC2(CC1)NC(=O)NC2=O	0.03	0.0
Compound_583	CCCCCCC(c1ccc(cc1)O)c1ccc(cc1)O	0.98	1.0
Compound_584	CC1CCC(C(C1)OC(=O)C(O)C)C(C)C	0.57	1.0
Compound_585	OC[C@@H]1O[C@@H](OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2[nH]cnc2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O	0.01	0.0
Compound_586	CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CCl)c1ccccn1	0.04	0.0
Compound_587	CC(=CC(=O)C)C	0.66	1.0
Compound_588	CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC	0.11	0.0
Compound_589	Clc1ccc(c(c1)Cl)Oc1ccc(c(c1)C(=O)O)N(=O)=O	0.88	1.0
Compound_590	OCCN(CCC(SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)CCO	0.31	0.0
Compound_591	CC(=S)N	0.96	1.0
Compound_592	CCCc1cc(Cl)cc2c1oc1c2c(Cl)cc(c1)Cl	0.99	1.0
Compound_593	OC(=O)CCCC(=O)C(=O)O	0.1	0.0
Compound_594	O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C	0.26	0.0
Compound_595	COc1c(CC=C(CCC(=O)OCCN2CCOCC2)C)c(O)c2c(c1C)COC2=O	0.06	0.0
Compound_596	O=C(c1ccccc1)Nc1ccc(c(c1)O)C(=O)O	0.42	0.0
Compound_597	OC(=O)c1cccnc1Cl	0.65	1.0
Compound_598	CC(c1ccc(cc1)OCC1OC1)(c1ccc(cc1)OCC1OC1)C	0.97	1.0
Compound_599	CC1OC(C)OC(OC(O1)C)C	0.47	0.0
Compound_600	CCC(OC)(C)C	0.98	1.0
Compound_601	CCCCCCOC(=O)N=C(c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC)N	0.01	0.0
Compound_602	CCOC(=O)COc1cc(F)c(cc1NC(=O)C)N=C=S	0.04	0.0
Compound_603	CC1OC(=O)C(OC1=O)C	0.51	1.0
Compound_604	Nc1ccn(c(=O)n1)[C@@H]1CS[C@@H](O1)CO	0.0	0.0
Compound_605	CCC(COC1CCCCC1C(C)(C)C)O	0.66	1.0
Compound_606	Clc1ccc(c(c1)C(=O)c1ccccc1)N	0.97	1.0
Compound_607	ClCCN(c1ccc(cc1)CC(C(=O)O)N)CCCl	0.1	0.0
Compound_608	Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)N	0.95	1.0
Compound_609	c1ccc(cc1)B(c1ccccc1)c1ccccc1	0.98	1.0
Compound_610	N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(N1CCCCC1)C(=O)N	0.01	0.0
Compound_611	Clc1cc(Cl)c2c(c1)oc1c2cc(c(c1)Cl)C	1.0	1.0
Compound_612	Oc1cccc(c1)O	0.97	1.0
Compound_613	CC(C[N+](C)(C)C)OC(=O)N	0.0	0.0
Compound_614	NCCCC1NC(=O)C(CCCCNC(=O)C(CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(CC)C)Cc1ccccc1)CC1N=CN=C1)CC(=O)O)NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C1CSC(=N1)C(C(CC)C)N)CC(C)C)CCC(=O)O	0.01	0.0
Compound_615	ClC1C(=C(C(C1Cl)(Cl)Cl)Cl)Cl	0.81	1.0
Compound_616	CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)(C)C	0.98	1.0
Compound_617	OC=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C	0.13	0.0
Compound_618	Nc1cc(=O)n(c(=O)n1C)C	0.07	0.0
Compound_619	CC(c1cc(C(C)C)c(c(c1N)C(C)C)N)C	0.97	1.0
Compound_620	CCCCCCCCCCCCCCCCOC(=O)C(CCCC)CC	0.93	1.0
Compound_621	N#CC(=C(c1n(C)nc(c1C)C)OC(=O)C(C)(C)C)c1ccc(cc1)C(C)(C)C	0.7	1.0
Compound_622	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)NC)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC	0.04	0.0
Compound_623	O=c1cc(Cl)[nH]nc1c1ccccc1	0.53	1.0
Compound_624	ClCCOP(=O)(OCC(CBr)(C)C)OCCBr	0.95	1.0
Compound_625	CCCCOc1ccc(cc1)C(=O)OCCN(CC)CC	0.27	0.0
Compound_626	CON=C(c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(=O)c(=O)[nH]n1C	0.0	0.0
Compound_627	Clc1cc(Cl)nc(n1)c1ccccc1	0.96	1.0
Compound_628	ClC(=O)c1ccc(cc1)N(=O)=O	0.91	1.0
Compound_629	O=CCCC(C1C(=CCCC1(C)C)C)C	0.94	1.0
Compound_630	O=C1CCCN1	0.12	0.0
Compound_631	O1CCN(CC1)CCCc1ccc(cc1)COc1ccccc1	0.04	0.0
Compound_632	OCCNc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(NCCO)nc(n1)Nc1cccc(c1)S(=O)(=O)O	0.19	0.0
Compound_633	Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)C(=O)OC(C)(C)C	0.1	0.0
Compound_634	COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC	0.96	1.0
Compound_635	COc1cc(cc(c1OC)OC)C(=O)OCCCN(CCN(CCCOC(=O)c1cc(OC)c(c(c1)OC)OC)C)C	0.04	0.0
Compound_636	Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)O)O	0.98	1.0
Compound_637	O=C(O[C@@H]1C[C@](OC(=O)C=Cc2ccc(c(c2)O)O)(C[C@H]([C@@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O	0.59	1.0
Compound_638	COC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.98	1.0
Compound_639	CCCCC(COC(=O)C(CCCC)CC)CC	0.93	1.0
Compound_640	CCCCC(C(=O)OC=C)CC	0.9	1.0
Compound_641	OCCNc1nc(nc(n1)Nc1ccccc1)Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(NCCO)nc(n1)Nc1ccccc1	0.21	0.0
Compound_642	COC(=O)c1ccc(c(c1)N(=O)=O)O	0.87	1.0
Compound_643	CC(C1CCCCC1)C	0.87	1.0
Compound_644	CC(=CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)C	0.03	0.0
Compound_645	S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1	0.64	1.0
Compound_646	CC(=O)C(C(=O)Nc1cc(Cl)c(cc1C)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cccc(c1C)Cl)N=Nc1cc(ccc1Cl)C(=O)Nc1cccc(c1C)Cl	0.33	0.0
Compound_647	Cc1onc(c1)C(=O)NNCc1ccccc1	0.09	0.0
Compound_648	CCCCC(Cc1ccccc1O)CC	0.14	0.0
Compound_649	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl	0.25	0.0
Compound_650	CC(=O)Br	0.99	1.0
Compound_651	CCC(C(=O)CCl)(NC(=O)c1cc(Cl)c(c(c1)Cl)C)C	0.74	1.0
Compound_652	OCCSc1nc2c(s1)cccc2	0.65	1.0
Compound_653	COc1nc(N)nc(n1)C(F)(F)F	0.26	0.0
Compound_654	C1CCC(CC1)P(c1ccccc1c1ccccc1)C1CCCCC1	0.92	1.0
Compound_655	CC(CC#N)CCC=C(C)C	0.26	0.0
Compound_656	OCc1ccccc1C(c1ccc(cc1)O)c1ccc(cc1)O	0.99	1.0
Compound_657	CCCCCCCCP(=O)(O)O	0.67	1.0
Compound_658	ClCCCCC(=O)Cl	0.95	1.0
Compound_659	O=C1C[C@@]2(C)C(C3C1C1CCC4(C=C1CC3)SCCS4)CCC12OCC(CO1)(C)C	0.47	0.0
Compound_660	CCCCCCCCCCO	0.97	1.0
Compound_661	Brc1cc2c3c4c1cccc4c(=O)c1c3c3c(c2=O)cccc3c(c1)Br	1.0	1.0
Compound_662	Brc1ccc2c(c1)C(=O)C(=C1Nc3c(C1=O)cc(cc3Br)Br)N2	0.16	0.0
Compound_663	CCCC1CC=C(C(=O)C1)C	0.89	1.0
Compound_664	CCOC(=O)C(C(=O)OCC)Cl	0.91	1.0
Compound_665	CCP(c1ccccc1)(c1ccccc1)(c1ccccc1)OC(=O)C	0.97	1.0
Compound_666	C=CCN=C=S	0.51	1.0
Compound_667	OC[C@]1(C)CCC[C@]2([C@H]1CCC1[C@@H]2CCC(C1)C(C)C)C	0.57	1.0
Compound_668	O=C(c1ccc(c(c1)Cl)Cl)Nc1cc(Cl)c(cc1O)N(=O)=O	0.94	1.0
Compound_669	ClC(=O)C(Cl)Cl	0.95	1.0
Compound_670	CCOc1snc(n1)C(Cl)(Cl)Cl	0.75	1.0
Compound_671	CC(Sc1ncccc1OCC(F)(F)F)C	0.84	1.0
Compound_672	CC1=NCCCN1C	0.03	0.0
Compound_673	C=CC1(C)CC(OC(=O)COS(=O)(=O)C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3	0.7	1.0
Compound_674	OC(=O)CNC(=O)C(c1ccccc1Cl)c1ccc(cc1)Cl	0.09	0.0
Compound_675	OCCCOC(=O)C=C	0.96	1.0
Compound_676	NCCC(C)C	0.41	0.0
Compound_677	C=COC(=O)CCCCCC(C)(C)C	0.83	1.0
Compound_678	CC(=C)C(=O)NCO	0.54	1.0
Compound_679	OC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C	0.13	0.0
Compound_680	ON(c1ccc(cc1)O)C(=O)C	0.11	0.0
Compound_681	CCCC(C1(CCSC)C(=O)NC(=S)NC1=O)C	0.05	0.0
Compound_682	CC(Cc1ccc2c(c1)cc[nH]2)N	0.69	1.0
Compound_683	O=C1C(c2ccc(cc2)F)C(=O)c2c1cccc2	0.97	1.0
Compound_684	CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC	0.65	1.0
Compound_685	Oc1ccc2c(c1)cc(cc2)O	1.0	1.0
Compound_686	CCCCc1nc(c([nH]1)Cl)C=O	0.31	0.0
Compound_687	OC(=O)C1NCC(C1)Sc1ccccc1	0.01	0.0
Compound_688	OC(C(COS(=O)(=O)C)O)COS(=O)(=O)C	0.39	0.0
Compound_689	Clc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(cc1)Cl	0.57	1.0
Compound_690	COC1=CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.06	0.0
Compound_691	OS(=O)(=O)c1c2ccccc2ccc1S(=O)(=O)O	0.66	1.0
Compound_692	O=C(C1NCC2C(C1)CCCC2)NC(C)(C)C	0.01	0.0
Compound_693	COc1ccc(c(c1)CC(N)C)OC	0.05	0.0
Compound_694	CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F	0.12	0.0
Compound_695	Oc1ccc(cc1)C[C@@](C(=O)O)(N)C	0.03	0.0
Compound_696	CCCCC(CNS(=O)(=O)c1ccc(cc1)N)CC	0.05	0.0
Compound_697	ClCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1	0.15	0.0
Compound_698	CC(OC(=O)CCCC=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1C=C[C@H](COc1cccc(c1)C(F)(F)F)O)O)C	0.25	0.0
Compound_699	O=c1[nH]c(=O)n(cc1F)C1CCCO1	0.0	0.0
Compound_700	O=C1CC[C@]2(C(=C1Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.89	1.0
Compound_701	ClCC1CC(=O)C=C2C1(C)C1CCC3(C(C1C=C2Cl)CCC3(OC(=O)C)C(=O)C)C	0.6	1.0
Compound_702	OC(=O)C(c1ccc(cc1)Br)(C)C	0.8	1.0
Compound_703	OC(=Nc1cc(Cl)c(c(c1F)Cl)OC(C(C(F)(F)F)F)(F)F)N=C(c1c(F)cccc1F)O	0.06	0.0
Compound_704	N1CC1	0.3	0.0
Compound_705	CCCCC(COC(=O)C=C)CC	1.0	1.0
Compound_706	CC(=O)CC(=O)C	0.82	1.0
Compound_707	CCCCN=C=O	0.49	0.0
Compound_708	c1ccc(cc1)COc1ccc2c(c1)cccc2	0.95	1.0
Compound_709	CN(C(=O)c1cccnc1S(=O)(=O)N)C	0.1	0.0
Compound_710	Clc1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)N1C(=O)c2c(C1=O)cc(cc2)Cl	0.6	1.0
Compound_711	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C	0.12	0.0
Compound_712	OC(=O)C(c1ccccc1Cl)O	0.61	1.0
Compound_713	Clc1c(Cl)c(Cl)c2c(c1Cl)ccc(c2Cl)Cl	1.0	1.0
Compound_714	COc1nccc(c1)C(F)(F)F	0.9	1.0
Compound_715	C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)N(=O)=O)(C)C	0.89	1.0
Compound_716	OC(=O)c1cc(ccc1O)N(=O)=O	0.64	1.0
Compound_717	[CH2]CCNC=O	0.86	1.0
Compound_718	O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)O)Br)O	0.97	1.0
Compound_719	OC(=O)c1cc2ccccc2cc1O	0.75	1.0
Compound_720	ClCC(=O)C(Cl)Cl	0.94	1.0
Compound_721	CC(NC(=O)C(=C)C)C	0.87	1.0
Compound_722	CCCCCCCCCCCC(=O)N(CC[N+](CC(=O)Nc1ccccc1)(C)C)C	0.05	0.0
Compound_723	Oc1ccccc1O	0.99	1.0
Compound_724	CC(=C)C(=O)OCCN=C=O	0.37	0.0
Compound_725	CN=C(C(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(O)c1ccc(cc1)Cl)O	0.01	0.0
Compound_726	CC(CC(=O)CC(=O)c1ccccc1)C	0.93	1.0
Compound_727	CCCCN(c1nc(nc(n1)Cl)N(CCCC)CCCC)CCCC	0.49	0.0
Compound_728	OC(=O)[C@H](CC(=O)O)NCCN[C@H](C(=O)O)CC(=O)O	0.01	0.0
Compound_729	CCCCCC(=O)C	0.93	1.0
Compound_730	NC(=O)NCCO	0.27	0.0
Compound_731	N(Cc1ccccc1)Cc1ccccc1	0.34	0.0
Compound_732	COc1ccc(cc1N(=O)=O)C(=O)Nc1ccc(cc1)C(=O)N	0.73	1.0
Compound_733	NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2	0.01	0.0
Compound_734	COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O	0.31	0.0
Compound_735	CCCC(CCC(CC(C(CCC(CCC(C(CC(Cl)C)Cl)Cl)Cl)Cl)Cl)Cl)Cl	1.0	1.0
Compound_736	O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1	0.03	0.0
Compound_737	CC[N+](CCC(c1ccccc1)(c1ccccc1)C(=O)N)(C)C	0.01	0.0
Compound_738	Clc1cc(ccc1OCc1ccccn1)N(=O)=O	0.87	1.0
Compound_739	O=Cc1c(O)ccc2c1cccc2	1.0	1.0
Compound_740	ClC(C#N)Cl	0.96	1.0
Compound_741	CNC(Cc1ccc(cc1)O)C	0.29	0.0
Compound_742	COC(COCCC(CCC=C(C)C)C)OC	0.5	0.0
Compound_743	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCCN(CC)CC	0.27	0.0
Compound_744	C=Cc1ccccc1C=C	0.98	1.0
Compound_745	OC(=O)c1cc(N)cc(c1)N	0.14	0.0
Compound_746	COc1nc(C)nc(c1NC1=NCCN1)Cl	0.0	0.0
Compound_747	Nc1nc(=O)n(cc1F)C1CS(=O)C(O1)CO	0.01	0.0
Compound_748	CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCCCCCCC	0.86	1.0
Compound_749	CC(CN)O	0.08	0.0
Compound_750	O=C1C=CC(=O)O1	0.85	1.0
Compound_751	NOS(=O)(=O)O	0.17	0.0
Compound_752	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cnc2c1nc(Cl)nc2N	0.06	0.0
Compound_753	CCCCCCCCCCCCCCCCCCCl	0.98	1.0
Compound_754	CCCCCCCCCCCCCCCCCCOP1OC[C@]2(CO1)COP(OC2)OCCCCCCCCCCCCCCCCCC	0.9	1.0
Compound_755	CCCC(C(C(CCCOC(CCl)CO)(F)F)(F)F)(F)F	0.97	1.0
Compound_756	O=CNc1scc(n1)C(=O)C(=O)O	0.03	0.0
Compound_757	CCN(CCOC(=O)c1ccc(cc1O)N)CC	0.01	0.0
Compound_758	CCCCCCC=CC	0.75	1.0
Compound_759	CCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C	0.68	1.0
Compound_760	SCCC(=O)OCCCCCC(C)C	0.95	1.0
Compound_761	CN(CCC(c1ccccn1)c1ccc(cc1)Br)C	0.0	0.0
Compound_762	Clc1c(ccc(c1N)N(=O)=O)Oc1ccccc1	0.95	1.0
Compound_763	Cc1cc(C)c(c(c1)c1cc(C)cc(c1O)C)O	0.99	1.0
Compound_764	COCC(=O)Nc1cc(ccc1N(=O)=O)Sc1ccccc1	0.24	0.0
Compound_765	COc1ccc(cc1)CNN=CC1=[N+](C)c2c(C1(C)C)cccc2	0.06	0.0
Compound_766	Cc1cc(ccc1Cc1ccccc1)Cc1ccccc1	0.97	1.0
Compound_767	CCN(OS(=O)(=O)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)(CC)(CC)CC	0.86	1.0
Compound_768	CC(C(=O)O)Br	0.93	1.0
Compound_769	C=Cc1cccc(c1)C=C	0.99	1.0
Compound_770	Cc1ncsc1CCCl	0.71	1.0
Compound_771	OCC(=O)N(c1ccc(cc1)F)C(C)C	0.4	0.0
Compound_772	Cc1ccc(cc1)S(=O)(=O)N(CCNS(=O)(=O)c1ccc(cc1)C)CCNS(=O)(=O)c1ccc(cc1)C	0.02	0.0
Compound_773	Fc1ccc(c(c1)F)[C@]([C@H](c1ncncc1F)C)(Cn1cncn1)O	0.03	0.0
Compound_774	OCCOC1C(OC2C(COC3OC(CO)C(C(C3O)O)OC)OC(C(C2O)O)OC2C(CO)OC(C(C2O)O)C)OC(C(C1O)OC)CO	0.85	1.0
Compound_775	CCC(O)(C)C	0.92	1.0
Compound_776	O=C(Nc1c(C)cccc1C)CN1CCNCC1	0.0	0.0
Compound_777	Oc1cccc(c1O)c1ccc(cc1)c1ccccc1	1.0	1.0
Compound_778	CCCCCCC(c1ccc(cc1)O)C	0.08	0.0
Compound_779	NCCc1c[nH]c2c1cc(O)cc2	0.03	0.0
Compound_780	CC1(C)CC(NCCCCCCNC2CC(C)(C)NC(C2)(C)C)CC(N1)(C)C	0.06	0.0
Compound_781	NCC(N)C	0.11	0.0
Compound_782	CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)CC	0.46	0.0
Compound_783	COc1cccc(c1)C(N)C	0.87	1.0
Compound_784	O=C1CN(C(C1)C(=O)O)C(=O)OC(C)(C)C	0.01	0.0
Compound_785	OC(c1ccccn1)(c1ccccn1)C1=CC(=C(c2ccccn2)c2ccccn2)C=C1	0.89	1.0
Compound_786	O=C1C[C@@H]2CCC3C(C2(C(=C1)C)C)CCC1(C3CCC1O)C	0.05	0.0
Compound_787	CCCCC=CCCCCCCCCCC=CC=O	0.98	1.0
Compound_788	CCc1c(N)c(CC)c(c(c1N)C)O	0.55	1.0
Compound_789	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)Cc1ccccc1	0.94	1.0
Compound_790	OC(=NC(C)(C)C)Oc1cccc(c1)N=C(N(C)C)O	0.15	0.0
Compound_791	NCC1COCC1	0.4	0.0
Compound_792	CCC1(C)NCCS1	0.21	0.0
Compound_793	OC(=O)C(c1ccc(cc1)N1Cc2c(C1=O)cccc2)C	0.02	0.0
Compound_794	CN(CCCN(C)C)C	0.06	0.0
Compound_795	COP(=O)(OC(=CC(=O)N(C)C)C)OC	0.93	1.0
Compound_796	O=C(CC(S(=O)(=O)O)C(=O)OC1CCCCC1)OC1CCCCC1	0.07	0.0
Compound_797	OCN1C(=O)N(C(C1=O)(C)C)CO	0.25	0.0
Compound_798	O=C1C(=CC=C2C1=CC=CC2=O)NNc1cc(ccc1O)S(=O)(=O)O	0.86	1.0
Compound_799	N#CCCC(C#N)C	0.79	1.0
Compound_800	O=C1N(c2ccccc2)C(=O)c2c1cccc2	0.17	0.0
Compound_801	CCC(c1ccccc1)(C(=O)OCC)C#N	0.97	1.0
Compound_802	FC(F)F	0.74	1.0
Compound_803	CCOC(=O)[C@@H](N[C@H](C(=O)N1C(=O)N(C[C@H]1C(=O)O)C)C)CCc1ccccc1	0.0	0.0
Compound_804	O=S1(=O)N=C2C3(C1)CCC(C2)C3(C)C	0.51	1.0
Compound_805	Oc1cc(cc(c1O)Br)C(c1cc(Br)c(c(c1)Br)O)(C)C	0.98	1.0
Compound_806	OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C	0.08	0.0
Compound_807	OOC(=O)c1ccccc1C(=O)O	0.17	0.0
Compound_808	OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C(C)C	0.0	0.0
Compound_809	COc1ccccc1OCCOS(=O)(=O)c1ccc(cc1)C	0.92	1.0
Compound_810	CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C	0.99	1.0
Compound_811	CCCCCC1=C(CCC1=O)CC(=O)OC	0.37	0.0
Compound_812	CC(=O)Oc1ccc(cc1)Br	0.99	1.0
Compound_813	N#CCN(CC#N)CC#N	0.5	0.0
Compound_814	OCC1OC(C(C(C1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O	0.46	0.0
Compound_815	Clc1ccc(c(c1)C)O	0.98	1.0
Compound_816	OCC(=O)[C@@]1(O)C(=C)C[C@@H]2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.25	0.0
Compound_817	Oc1ccc(c(c1)F)N	0.93	1.0
Compound_818	CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(=C1)Br)c1cc(Br)c(c(c1)Br)O	0.85	1.0
Compound_819	CNCc1ccccc1	0.31	0.0
Compound_820	Brc1cnc(c(c1)O)N	0.76	1.0
Compound_821	N#Cc1ccc(cc1)OC(=O)C	0.98	1.0
Compound_822	CN1CCC(=C2c3ccccc3Sc3c2cccc3)CC1	0.0	0.0
Compound_823	NCc1cnc(nc1N)C	0.65	1.0
Compound_824	Nc1c2CCCCc2nc2c1cccc2	0.04	0.0
Compound_825	CN1CCN(CC1)C1=Nc2cc(O)ccc2Oc2c1cc(Cl)cc2	0.0	0.0
Compound_826	Clc1cc(Cl)c2c(c1)oc1c2cc(cc1C)Cl	1.0	1.0
Compound_827	CS(=O)c1nc(NC2CC2)nc(n1)NC(C)(C)C	0.43	0.0
Compound_828	C[C@@H]1CC[C@H]([C@@H](C1)C(=O)NCCc1ccccn1)C(C)C	0.07	0.0
Compound_829	O=C1C(=Cc2ccccc2)C2C(C1(C)CC2)(C)C	0.97	1.0
Compound_830	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)c1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.96	1.0
Compound_831	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@@H]([C@@]([C@@H]3OC(=O)N)(C)O)C(=O)O)OP(=O)(OC[C@H](C(=O)O)OCC=C(CCC=CC(CCC(=C)CC=C(CCC=C(C)C)C)(C)C)C)O)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]2O[C@H](C(=O)NC3=C(O)CCC3=O)[C@@H]([C@@H]([C@H]2O)O)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O	0.08	0.0
Compound_832	CCNC(C(=O)c1ccc(cc1)C)C	0.02	0.0
Compound_833	OCC(Cc1ccccc1)C	0.39	0.0
Compound_834	OC(=O)c1cc(Br)c(c(c1C(=O)O)Br)Br	0.96	1.0
Compound_835	O=C1CCCC(C1)C1CC2CC1C(C2(C)C)C	0.83	1.0
Compound_836	C=CCOC(=O)CCC1CCCCC1	0.99	1.0
Compound_837	CCN(CCn1c(=N)onc1c1ccccc1)CC	0.04	0.0
Compound_838	CC(c1ccc(c(c1)C(C)C)O)C	0.99	1.0
Compound_839	O=NC=c1ccccn1C	0.02	0.0
Compound_840	CC(COC(=O)c1ccc(cc1)O)C	0.99	1.0
Compound_841	CCCNC(=O)C(COc1cccc(c1C#N)N)(C)C	0.01	0.0
Compound_842	Oc1cccc(c1)Cc1cccc(c1)O	0.99	1.0
Compound_843	CCCC1CCC(CC1)c1ccccc1	0.87	1.0
Compound_844	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N	0.0	0.0
Compound_845	OS(=O)(=O)O	0.35	0.0
Compound_846	C1CC2C(C1)CNC2	0.63	1.0
Compound_847	CC(Cc1ccc2c(c1)OCO2)NCC(c1ccc(c(c1)O)O)O	0.08	0.0
Compound_848	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.16	0.0
Compound_849	COC(=O)c1ccc(cc1N(=O)=O)C#N	0.94	1.0
Compound_850	N#CCCC#N	0.96	1.0
Compound_851	CCC(OO)(C)C	0.91	1.0
Compound_852	ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl	0.98	1.0
Compound_853	OCCOCC	0.99	1.0
Compound_854	COB1OB(OC)OB(O1)OC	0.96	1.0
Compound_855	OCCOC(=O)C(CP1(=O)Oc2ccccc2c2c1cccc2)CC(=O)OCCO	0.62	1.0
Compound_856	ClCC(OP(=O)(OC(CCl)C)OCC(COP(=O)(OC(CCl)C)OC(CCl)C)(CCl)CCl)C	0.95	1.0
Compound_857	CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)Br	0.53	1.0
Compound_858	O=C(c1ccoc1C)Nc1ccccc1	0.48	0.0
Compound_859	OS(=O)(=O)c1cccc2c1cc(N=Nc1ccc(c3c1cccc3S(=O)(=O)O)Nc1nc(N)nc(n1)[n+]1cccc(c1)C(=O)[O-])cc2S(=O)(=O)O	0.92	1.0
Compound_860	CCCCCCCCCCCC(=O)N(C)C	0.95	1.0
Compound_861	OC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1	0.02	0.0
Compound_862	ON=C(CS(=O)C(c1ccccc1)c1ccccc1)O	0.08	0.0
Compound_863	O=c1[nH]c(=O)c2c([nH]1)n(C)cn2	0.01	0.0
Compound_864	CCCCCCCCCCCCCCCC(=O)OCC(CCCC)CC	0.9	1.0
Compound_865	COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC	0.11	0.0
Compound_866	O=C1C[C@H](C)[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.05	0.0
Compound_867	CCCCOCCOCCOCCOCCOCCCC	0.94	1.0
Compound_868	NC(=S)NS(=O)(=O)c1ccc(cc1)N	0.36	0.0
Compound_869	C#CC(OC(=O)Nc1cccc(c1)Cl)C	0.98	1.0
Compound_870	CCOCC1CCCO1	0.97	1.0
Compound_871	CC(=C)C(C)C	0.8	1.0
Compound_872	OC1OC(=O)C2C1C2(C)C	0.57	1.0
Compound_873	Nc1ccc(cc1)Oc1ccc(cc1)C(c1ccc(cc1)O)(C)C	0.98	1.0
Compound_874	CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCCC2)C)C	0.8	1.0
Compound_875	NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C1)CCc1ccc2c(c1)CCO2	0.0	0.0
Compound_876	O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C	0.25	0.0
Compound_877	NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N	0.53	1.0
Compound_878	CO[C@]12C[C@@H](COC(=O)c3cncc(c3)Br)C[NH+]([C@@H]1Cc1c3c2cccc3n(c1)C)C	0.07	0.0
Compound_879	O=Cc1cccc(c1)Oc1ccccc1	0.99	1.0
Compound_880	CC(CN(c1ccc(cc1)C)CC(O)C)O	0.33	0.0
Compound_881	O=C1OC(=O)C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.48	0.0
Compound_882	COC(=O)COc1cc(C)ccc1OCC(=O)OC	0.61	1.0
Compound_883	CC(COCC(NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C)OCCOCC(NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C	0.3	0.0
Compound_884	CCc1oc2c(c1C(=O)c1ccc(cc1)O)cccc2	0.98	1.0
Compound_885	CC(c1ccc(cc1)C(O)(C)C)(O)C	0.96	1.0
Compound_886	Oc1ccc(cc1)c1ccccc1	0.34	0.0
Compound_887	ClCC#C	0.98	1.0
Compound_888	Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1nc(N1C[C@@H]3[C@H](C1)C3NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)c(c2)F	0.0	0.0
Compound_889	Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F	0.52	1.0
Compound_890	COCCOCCO	0.99	1.0
Compound_891	Oc1cccc(c1)Oc1ccc(cc1Cl)C(F)(F)F	0.98	1.0
Compound_892	OC(=O)C(Br)(Br)Br	0.97	1.0
Compound_893	OCC(=O)Oc1ccc(cc1Cl)Cl	0.75	1.0
Compound_894	Oc1nc(Nc2ccc(cc2)S(=O)(=O)O)nc(n1)Nc1ccc(cc1)S(=O)(=O)O	0.91	1.0
Compound_895	O=N(=O)c1cccc(c1)S(=O)(=O)O	0.76	1.0
Compound_896	CC1CC(CC2CC(C)C(C(C2)C)N)CC(C1N)C	0.12	0.0
Compound_897	Cc1ccc2c(c1)nc(o2)c1ccc(cc1)C=Cc1ccc(cc1)c1nc2c(o1)cccc2	0.57	1.0
Compound_898	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1)C	0.05	0.0
Compound_899	Cc1ccc(cc1)S(=O)(=O)Cl	0.99	1.0
Compound_900	O=C=Nc1ccc(cc1)C	0.6	1.0
Compound_901	OC(=O)CCN1c2ccccc2Sc2c1cccc2	0.02	0.0
Compound_902	COCC(C(=O)NCc1ccccc1)Br	0.17	0.0
Compound_903	Clc1ccc(c(c1)NC(=O)c1cc2ccccc2cc1O)C	0.94	1.0
Compound_904	CC(C)C	0.96	1.0
Compound_905	CCCCCCCC(=O)OO	0.93	1.0
Compound_906	CC1=CC(=NNc2ccccc2N(=O)=O)C(=O)C=C1	0.56	1.0
Compound_907	CSCCC(C#N)O	0.89	1.0
Compound_908	Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C	0.67	1.0
Compound_909	C=CC(=C)CCCC(O)(C)C	0.19	0.0
Compound_910	OC(=O)C(CC(=O)O)(CC(=O)O)O	0.02	0.0
Compound_911	OC(=O)c1cccc2c1[nH]c1ccccc1c2=O	0.68	1.0
Compound_912	COc1ccc(cc1Cl)Cl	0.99	1.0
Compound_913	CC(C(=O)O)CC	0.64	1.0
Compound_914	CC(=O)Nc1cc(NC(=O)C)cc(c1)C(=O)O	0.14	0.0
Compound_915	CCCCCC1CCC(=O)CC1	0.94	1.0
Compound_916	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1c(Cl)nc2n1cccc2	0.26	0.0
Compound_917	CC1=CC2(OC(C1)C(C=CC1CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1OC3(CCCCO3)CCC1C)C)O)C)OC(CCC2O)CC(C(=O)O)(O)C	0.09	0.0
Compound_918	CN1CCCCC1Cn1cc(c2c1cccc2)C(=O)c1ccccc1I	0.15	0.0
Compound_919	C1CCCC=CCC1	0.99	1.0
Compound_920	ClC(Cl)Cl	0.96	1.0
Compound_921	CCCCCCCCP(=O)(CCCCCCCC)CCCCCC	0.98	1.0
Compound_922	CC(=O)N=c1sc(nn1C)S(=O)(=O)N	0.01	0.0
Compound_923	NC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCCCC1	0.0	0.0
Compound_924	CCCCCCCCCCC=C	0.97	1.0
Compound_925	OC[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)C1C[C@H](CN1C(=O)C1CCCN1C(=O)C(NC(=O)[C@@H](CCCN=C(N)N)N)CCCN=C(N)N)O	0.02	0.0
Compound_926	Cc1oncc1C(=O)O	0.03	0.0
Compound_927	CON=C(c1csc(n1)N)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC	0.0	0.0
Compound_928	Oc1cc(O)cc(c1)C(CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C)O	0.0	0.0
Compound_929	CC(c1cccc2c1cccc2)C	1.0	1.0
Compound_930	OC(=O)c1cccc(c1O)C	0.22	0.0
Compound_931	CCOCC(C(CCCC(C)C)C)O	0.79	1.0
Compound_932	CCOC(=O)CN1CCCC1=O	0.12	0.0
Compound_933	OC(=O)CCC(C(=O)O)C	0.09	0.0
Compound_934	C=CC(=O)NCCC[N+](C)(C)C	0.04	0.0
Compound_935	ClCN(=O)=O	0.96	1.0
Compound_936	CCOC(=O)C1CCCO1	0.93	1.0
Compound_937	Brc1ccc(c(c1)Br)Oc1ccc(c(c1Br)Br)Br	1.0	1.0
Compound_938	CC(c1ccccn1)(c1ccccc1)O	0.53	1.0
Compound_939	CN(CCc1c[nH]c2c1cc(C[C@@H]1COC(=O)N1)cc2)C	0.02	0.0
Compound_940	CNC(=O)c1ccccc1SSc1ccccc1C(=O)NC	0.83	1.0
Compound_941	O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2	0.97	1.0
Compound_942	C=CCCCCCCCCCOC(=O)C(=C(c1ccccc1)c1ccccc1)C#N	0.98	1.0
Compound_943	OC(=O)C1OC(Oc2ccc(nc2)NS(=O)(=O)c2ccc(cc2)N)C(C(C1O)O)O	0.02	0.0
Compound_944	CCOC(=O)c1cnc(nc1NCc1ccc(c(c1)Cl)OC)SC	0.41	0.0
Compound_945	OCCC[C@]1(O)[C@H]2C[C@H]2[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H]2C[C@H]2[C@]2([C@]1(C)CC[C@@H](C2)O)O	0.21	0.0
Compound_946	CCc1cc(C)c(c(c1N)CC)N	0.45	0.0
Compound_947	CSCCC(=O)O	0.43	0.0
Compound_948	Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)N(=O)=O)O	0.93	1.0
Compound_949	CCCCCCCCOC(=O)CCCCCCC	0.94	1.0
Compound_950	OCOCCOCO	0.95	1.0
Compound_951	CC(=O)Nc1c(Cl)cc(c(c1Cl)C)Br	0.99	1.0
Compound_952	OC(=O)CCC(=O)N(CCCCCNC(=O)OCc1ccccc1)O	0.04	0.0
Compound_953	OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1	0.27	0.0
Compound_954	CCCCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_955	CCN(c1ccc(cc1)C)c1ccc2c(c1)Oc1c(C2(O)c2ccccc2C(=O)O)cc(cc1)C	0.59	1.0
Compound_956	SCC(=O)Nc1ccc2c(c1)cccc2	0.6	1.0
Compound_957	CC(=C)CCOC(=O)C(C)(C)C	0.7	1.0
Compound_958	NC(=O)C(c1ccccc1)(c1ccccc1)CC[N+]1(C)CCCCC1	0.01	0.0
Compound_959	CCCCCn1cc(cc1c1ccccc1F)C(=O)c1cccc2c1cccc2	0.53	1.0
Compound_960	C[C@H]1Cc2c([C@@H]1N)cc(cc2)C	0.57	1.0
Compound_961	O=C(C(c1cccs1)(c1cccs1)O)OC1CC2C3C(C(C1)[N+]2(C)C)O3	0.01	0.0
Compound_962	CC(=CC=CC(=O)C)CCC(=C(C)C)C	0.35	0.0
Compound_963	Fc1ccccc1C(Cl)(Cl)Cl	0.81	1.0
Compound_964	O=N(=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)N(=O)=O	0.98	1.0
Compound_965	O1CC1COc1ccc(cc1)Cc1ccc(cc1)OCC1OC1	0.87	1.0
Compound_966	CCCCC(COC(=O)Cl)CC	0.99	1.0
Compound_967	O=N(=O)c1cccc(c1C)Cl	0.27	0.0
Compound_968	OCC1OC(C(C1OC1OC(CO)C(C(C1O)O)O)O)(O)CO	0.18	0.0
Compound_969	N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N	0.01	0.0
Compound_970	ClCC(=O)c1ccc2c(c1)C(F)(F)c1c2ccc(c1)Br	0.99	1.0
Compound_971	CCC(OCC(OC(CC)O)C)O	0.47	0.0
Compound_972	Clc1cccc(c1)COc1ccccc1C(=C)n1cncc1	0.47	0.0
Compound_973	O=C(OC(C)(C)C)NC(C12CC3CC(C1)CC(C2)(C3)O)C(=O)O	0.04	0.0
Compound_974	OCC1OC(OC2CCC3(C(=C2)C(OC(=O)C)CC2(C3CCC3(C2(O)CCC3c2ccc(=O)oc2)C)O)C)C(C(C1O)O)O	0.16	0.0
Compound_975	COc1ccc(cc1)CN(c1ncccn1)CCN(C)C	0.01	0.0
Compound_976	Oc1ccc(cc1)CCCc1ccc(cc1)O	0.99	1.0
Compound_977	N#Cc1c(Nc2ccc(cc2)C)nc(c(c1C)N=Nc1ccccc1C(F)(F)F)Nc1ccc(cc1)C	0.06	0.0
Compound_978	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.0	0.0
Compound_979	NCCC[C@]1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F	0.15	0.0
Compound_980	BrC1CCC2C(CCC1Br)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.6	1.0
Compound_981	BrCCOP(=O)(OCC(CBr)(C)C)O	0.91	1.0
Compound_982	Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1	0.08	0.0
Compound_983	CNC(=O)ON=C(C(S(=O)(=O)C)C)C	0.05	0.0
Compound_984	CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1O	0.54	1.0
Compound_985	CCNC(C(c1ccc(c(c1)O)O)O)C	0.01	0.0
Compound_986	OCCOC(CC(CC(C)C)C)CC(C)C	0.92	1.0
Compound_987	COC(=O)C1=CC2OC(=NC2C(O1)C(C(OC(=O)C)COC(=O)C)OC(=O)C)C	0.15	0.0
Compound_988	NC(=O)c1ccc(c(c1)N)C	0.5	0.0
Compound_989	Brc1cc(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br	1.0	1.0
Compound_990	COc1cc(OC)nc2n1nc(n2)N	0.46	0.0
Compound_991	CC(=O)O[C@H]1C[C@]2([C@H](C1=C(C(=O)O)CCC=C(C)C)C[C@H]([C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)O)C	0.05	0.0
Compound_992	CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)OC(=O)C	0.01	0.0
Compound_993	C=CC(=O)OCCCCCCOC(=O)C=C	0.97	1.0
Compound_994	C=CC(=O)OCCCCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)OCCCCOC(=O)C=C	0.93	1.0
Compound_995	CCN(CCOc1ccccc1C(=O)Nc1ccccc1)CC	0.2	0.0
Compound_996	O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCOC(=O)C(C)(C)C)(C)C	0.01	0.0
Compound_997	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCNCC)cccc2	0.04	0.0
Compound_998	c1ccco1	0.96	1.0
Compound_999	CCON=C(c1nsc(n1)NP(=O)(Cl)Cl)C(=O)Cl	0.24	0.0
Compound_1000	CCCOC(=O)Cl	0.97	1.0