Index	SMILES	Probability	Label
Compound_1	O=C1OC(=O)c2c3c1ccc(c3ccc2)S(=O)(=O)O	0.2	0.0
Compound_2	NCc1cccc2c1ccc(c2S(=O)(=O)O)N	0.46	0.0
Compound_3	ClCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)C	0.99	1.0
Compound_4	CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2=CC=C2C1(C)CCC(C2)O)C	0.64	1.0
Compound_5	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.04	0.0
Compound_6	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](C)C(=O)C2	0.54	1.0
Compound_7	COc1ccccc1CC(=O)C	0.96	1.0
Compound_8	CCOC(=O)CC(=O)c1cccc(c1)N(=O)=O	0.96	1.0
Compound_9	[O-]C(=O)CCCc1ccc(cc1N(=O)=O)N(=O)=O	0.4	0.0
Compound_10	BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)N(=O)=O	0.87	1.0
Compound_11	Nc1cccc2c1c(=O)[nH][nH]c2=O	0.17	0.0
Compound_12	CCCCCCCCCCCCCCCCOC(=O)CCl	0.99	1.0
Compound_13	O=Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.96	1.0
Compound_14	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC	0.94	1.0
Compound_15	OCCNC1=CC(=O)C(=CC1=O)Nc1ccc(cc1OC)N	0.03	0.0
Compound_16	COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(O)c1c(c2)OCO1	0.25	0.0
Compound_17	CCCCCC=CCC=CCCCCCCCC(=O)OCCS	0.97	1.0
Compound_18	COC(=O)c1cccc(c1O)Cl	0.96	1.0
Compound_19	ClCCOC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.85	1.0
Compound_20	Nc1c2cccc3c2c(cc1S(=O)(=O)O)c(=O)[nH]c3=O	0.09	0.0
Compound_21	CCN1C(=O)CC(=O)N(C1=S)CC	0.12	0.0
Compound_22	Brc1cc(Br)cc(c1OCOc1c(Br)cc(cc1Br)Br)Br	0.98	1.0
Compound_23	CC(=O)c1ccc(cc1)OC(C(=O)O)(C)C	0.33	0.0
Compound_24	CCOC(=O)C(Oc1ccc(cc1)C=C)(C)C	0.32	0.0
Compound_25	CCOC(=O)C(c1ccccc1)(c1ccccc1)O	0.94	1.0
Compound_26	CCC(C1=CC(=NNc2ccccc2N(=O)=O)C(=O)C(=C1)C(CC)(C)C)(C)C	0.52	1.0
Compound_27	Clc1ccc(c(c1)N(=O)=O)NN=C1C=C(C=C(C1=O)C(C)(C)C)C(C)(C)C	0.32	0.0
Compound_28	OC1CC(C)(C)N(C(C1)(C)C)Cc1ccccc1	0.02	0.0
Compound_29	ClNC1CCCCC1	0.77	1.0
Compound_30	N#CCSc1ccccc1	0.85	1.0
Compound_31	CCOc1ccc(c(c1)Cl)OCC	0.95	1.0
Compound_32	CCOc1cc(OCC)c(cc1C(=O)c1ccccc1)OCC	0.93	1.0
Compound_33	NC1=CC(=O)CCC1	0.21	0.0
Compound_34	CC(=O)Nc1ccncc1	0.61	1.0
Compound_35	O=C(c1ccccc1)Nc1ccncc1	0.64	1.0
Compound_36	OC(=O)C(Oc1ccc(cc1)C1CC1(Cl)Cl)(C)C	0.05	0.0
Compound_37	CCOP(=S)(Oc1cc(C)nc(n1)N(C)C)OCC	0.76	1.0
Compound_38	OCCS(=O)(=O)c1ccc2c(c1)ccc(c2)N	0.6	1.0
Compound_39	OC(=O)CCCCC(=O)OC(C)C	0.22	0.0
Compound_40	Clc1cccc(c1)Nc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N	0.92	1.0
Compound_41	Oc1ccc2c(c1)ccc(c2)C(=O)c1ccccc1	1.0	1.0
Compound_42	CN(CCN1c2ccccc2Sc2c1cccc2)C	0.01	0.0
Compound_43	C[C@@H]1CCCC[C@H]1C(=O)C	0.82	1.0
Compound_44	CCOC(=O)COc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.79	1.0
Compound_45	COC(=O)COc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.85	1.0
Compound_46	OCCCCc1ccc(cc1)OC	0.86	1.0
Compound_47	CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=O)CC(=O)OC	0.9	1.0
Compound_48	CCc1ccc2c(c1)cc1c(c2)cccc1	0.99	1.0
Compound_49	COc1ccc(cc1OC)C(=O)c1nccc2c1cc(OC)c(c2)OC	0.96	1.0
Compound_50	COc1ccc(cc1NCc1ccccc1)NC(=O)C	0.27	0.0
Compound_51	O=CC(CCC=C(C)C)(C)C	0.62	1.0
Compound_52	OC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1	0.01	0.0
Compound_53	Brc1ccc2c(c1)OCCO2	0.89	1.0
Compound_54	O=N(=O)c1cc2C(=O)OCNc2c2c1C(=O)c1ccccc1C2=O	0.69	1.0
Compound_55	O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)N(=O)=O)C)C)C)CCC(=O)O	0.07	0.0
Compound_56	NCCNCCNCCNCCN1C(=O)CCC1=O	0.01	0.0
Compound_57	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC	0.04	0.0
Compound_58	OCc1ccc(cc1Cl)N(=O)=O	0.86	1.0
Compound_59	OCN(C(=O)OCC(C)C)CO	0.6	1.0
Compound_60	O=C(c1ccccc1)NNC1CCN(CC1)Cc1ccccc1	0.02	0.0
Compound_61	ClC(=CC1C(C1(C)C)C(=O)Cl)Cl	0.89	1.0
Compound_62	CCCCCCCCCCCCc1ccccc1S(=O)(=O)OC	0.82	1.0
Compound_63	Brc1c2ccccc2c(c2c1cccc2)Br	1.0	1.0
Compound_64	COc1cc(C)cc(c1)C(C)(C)C	0.95	1.0
Compound_65	OCCOCCOCCOC(=O)C	0.92	1.0
Compound_66	CCCCCCCCCC(SC1=C(SC(CCCCCCCCC)(C)C)C(=O)C(=C(C1=O)SC(CCCCCCCCC)(C)C)SC(CCCCCCCCC)(C)C)(C)C	0.84	1.0
Compound_67	NC(=O)CS(=O)(=O)c1ccc(cc1)C	0.11	0.0
Compound_68	CC(Cc1cccc(c1O)CC(C)C)C	0.91	1.0
Compound_69	O1CCN(CC1)CCCNc1cccc2c1cccc2	0.04	0.0
Compound_70	CCCCCCCCCCOC(=O)CCCCC	0.95	1.0
Compound_71	CCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.95	1.0
Compound_72	CCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.94	1.0
Compound_73	CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.95	1.0
Compound_74	CC(=O)Nc1cc(C)c(c2c1cccc2)O	0.89	1.0
Compound_75	CCCCNc1c2C(=O)c3ccccc3C(=O)c2c(c(c1C#N)C#N)N	0.11	0.0
Compound_76	CCNc1c2C(=O)c3ccccc3C(=O)c2c(c(c1C#N)C#N)N	0.32	0.0
Compound_77	C=CCc1cc(OC)c2c(c1OC)OCO2	0.25	0.0
Compound_78	C=COC(=O)CCCCC(=O)O	0.21	0.0
Compound_79	O=C(c1cc(Br)ccc1O)C(=O)c1cc(Br)ccc1O	0.96	1.0
Compound_80	OC(=O)CCCCCCC1=CCCC1=O	0.15	0.0
Compound_81	OCCS(=O)(=O)c1ccc(c(c1)N(=O)=O)OC	0.54	1.0
Compound_82	Oc1ccc(c(c1)C(=O)N)O	0.09	0.0
Compound_83	Nc1ccccc1OCCOc1ccccc1N	0.74	1.0
Compound_84	CCCc1cncs1	0.97	1.0
Compound_85	O=C(OC(C)(C)C)N[C@@H](C(=O)[O-])Cc1c[nH]c2c1cccc2	0.02	0.0
Compound_86	OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@@H]([C@@H]1O)O)O	0.44	0.0
Compound_87	O=C1C=Cc2c(C1=O)cccc2	0.95	1.0
Compound_88	OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl)C=O)O)O)O	0.05	0.0
Compound_89	COC(=O)Cc1ccc(cc1)Cl	0.95	1.0
Compound_90	Nc1ncc(s1)CC(=O)O	0.07	0.0
Compound_91	C#CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1	0.01	0.0
Compound_92	OCCS(=O)(=O)c1ccc(cc1)N	0.4	0.0
Compound_93	CCCCOC(=O)CCCCCCC1=CCCC1=O	0.95	1.0
Compound_94	Cc1cc(C)c(c(c1)C1CCCC1)O	0.95	1.0
Compound_95	Cc1cc(Br)cc(c1)N(=O)=O	0.87	1.0
Compound_96	COc1ccc(cc1)C(=NCc1ccccc1)c1ccc(cc1)OC	0.88	1.0
Compound_97	CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)Cl	0.98	1.0
Compound_98	CCCCCCCCCCC(OC)OC	0.88	1.0
Compound_99	O=C(C(=C)C)OCCC(C(F)(F)F)(F)F	0.98	1.0
Compound_100	COc1c(OC)cc2c(c1O)oc(=O)cc2	0.72	1.0
Compound_101	OC(=O)C1(N)CCCC1	0.01	0.0
Compound_102	COc1ccc(cc1C(=O)Cl)S(=O)(=O)N	0.23	0.0
Compound_103	CC(=O)Nc1ccccc1CCNC(=O)c1ccc2c(c1O)cccc2	0.09	0.0
Compound_104	OC(=O)c1ccc2c(n1)cccc2N(=O)=O	0.75	1.0
Compound_105	Cc1ccc(c(c1)C(=O)O)I	0.83	1.0
Compound_106	COCCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1C#N)N(=O)=O)CCOC	0.23	0.0
Compound_107	Cc1ncsc1CC(=O)O	0.03	0.0
Compound_108	CC(=C)c1ccccc1N	0.96	1.0
Compound_109	Nc1ccc2c(c1)Cc1c2ccc(c1)[NH3+]	0.97	1.0
Compound_110	Cn1cccc1c1ccccn1	0.41	0.0
Compound_111	COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)N(=O)=O)N	0.9	1.0
Compound_112	Cc1nc2ccccc2c(=O)o1	0.85	1.0
Compound_113	ClCc1cc(C=O)ccc1OC	0.98	1.0
Compound_114	Oc1cc(cc(c1)O)S(=O)c1cc(O)cc(c1)O	0.82	1.0
Compound_115	Nc1c(ccc2c1C(=O)c1ccccc1C2=O)c1nnc(o1)c1ccc2c(c1N)C(=O)c1c(C2=O)cccc1	0.09	0.0
Compound_116	CC1=CCC(=O)CC1	0.61	1.0
Compound_117	CCCCCCCCCCCCOCCOCCOCCOP(=O)(O)O	0.94	1.0
Compound_118	OCCCCCCl	0.96	1.0
Compound_119	CNCC(=O)OCC	0.82	1.0
Compound_120	COc1cccnc1Cl	0.99	1.0
Compound_121	CNC(=O)OCCOC(=O)C=C	0.75	1.0
Compound_122	CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)N	0.02	0.0
Compound_123	Brc1ccc2c(c1)c(=O)c1c([nH]2)c2C(=O)c3ccccc3C(=O)c2cc1	0.98	1.0
Compound_124	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(c(c1)C)N=Nc1ccc(cc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)O	0.98	1.0
Compound_125	OCCOCCOC(=O)CCl	0.98	1.0
Compound_126	O=C1c2ccccc2C(=O)c2c1c(N)c(cc2N)S(=O)(=O)c1ccccc1	0.49	0.0
Compound_127	Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)Cl	0.86	1.0
Compound_128	S=C=Nc1ccccn1	0.18	0.0
Compound_129	CC(CCCCCOC(=O)c1cc(O)c(c(c1)O)O)C	0.97	1.0
Compound_130	CN(CCC(=O)NCN(C)C)C	0.16	0.0
Compound_131	Nc1c(ccc2c1C(=O)c1ccccc1C2=O)c1nnc(o1)c1ccc(cc1)c1nnc(o1)c1ccc2c(c1N)C(=O)c1c(C2=O)cccc1	0.06	0.0
Compound_132	N#CCC(=O)OC1CCCCC1	0.9	1.0
Compound_133	N/N=C/c1ccc(cc1)C	0.54	1.0
Compound_134	CCOc1ccc(cc1N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)O)C	0.98	1.0
Compound_135	O=C(c1ccccc1C(=O)O)c1ccc(c(c1)S(=O)(=O)N)Cl	0.06	0.0
Compound_136	CCCCc1ccc(cc1)c1ccc(cc1)C#N	0.92	1.0
Compound_137	CCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.72	1.0
Compound_138	CCCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.72	1.0
Compound_139	CCCOc1ccc(cc1)c1ccc(cc1)C#N	0.95	1.0
Compound_140	CCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.96	1.0
Compound_141	CCCCOC(=O)COc1ccc(cc1)Cl	0.93	1.0
Compound_142	CC1=C(C)C(=O)C(=C(C1=O)C)C	0.89	1.0
Compound_143	CCCCc1ccc(c2c1cccc2)C	0.95	1.0
Compound_144	CO/C=C/C=C(C#N)C#N	0.94	1.0
Compound_145	Cc1[nH]nc(c1N)C	0.2	0.0
Compound_146	OC(=O)c1cc(N(=O)=O)c(c(c1Cl)N(=O)=O)Cl	0.76	1.0
Compound_147	Brc1cc2c(cc1NC(=O)c1ccc3c(c1N)C(=O)c1c(C3=O)cccc1)C(=O)c1c(C2=O)cccc1	0.36	0.0
Compound_148	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Sc1ccccc1)Sc1ccccc1)Sc1ccccc1)Sc1ccccc1	0.96	1.0
Compound_149	CCCOC(=O)Cc1ccc(c(c1)OC)O	0.96	1.0
Compound_150	O=Cc1cccc(c1O)N(=O)=O	0.96	1.0
Compound_151	O=C(c1ccccc1)N1CCC(CC1)C(=O)O	0.01	0.0
Compound_152	Oc1cc(C)c(c(c1)O)C	0.98	1.0
Compound_153	Oc1ccc(cc1C1CCCC1)C(C)(C)C	0.89	1.0
Compound_154	NCCCCOc1ccc(cc1C1CCCC1)C(C)(C)C	0.09	0.0
Compound_155	O=C(c1ccc2c(c1O)cccc2)NCCCCOc1ccc(cc1C1CCCC1)C(C)(C)C	0.04	0.0
Compound_156	Clc1ccc(c(n1)Cl)O	0.98	1.0
Compound_157	OCC(=O)OCCOC(=O)CO	0.9	1.0
Compound_158	CCCCCCCN(C)C	0.64	1.0
Compound_159	OC(=O)c1cccs1	0.71	1.0
Compound_160	O=C(N[C@H](C(=O)ON1C(=O)CCC1=O)Cc1ccc(cc1)OCc1ccccc1)OCc1ccccc1	0.01	0.0
Compound_161	CCOC(=O)C(c1ccc(cc1)C(=O)c1cccs1)(C(=O)OCC)C	0.88	1.0
Compound_162	CCc1ccc(cc1)C(=O)c1cccs1	0.93	1.0
Compound_163	NC(=O)c1ccccc1C	0.5	0.0
Compound_164	CCCCOCCOCCOC(C)(C)C	0.79	1.0
Compound_165	COCCOCCOC(C)(C)C	0.64	1.0
Compound_166	CCC(OP(=S)(OC(CC)Cl)OC(CC)Cl)Cl	0.96	1.0
Compound_167	O=C(C1=Cc2ccccc2/C(=N\Nc2ccccc2Cl)/C1=O)Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)NC(=O)C1=Cc2ccccc2/C(=N/Nc2ccccc2Cl)/C1=O	0.07	0.0
Compound_168	CCCCCC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(cc1)CCC	0.97	1.0
Compound_169	OC(=O)COc1cc2c(C)cc(=O)oc2cc1O	0.61	1.0
Compound_170	COc1ccc(cc1)CNc1ccccn1	0.7	1.0
Compound_171	CCN(c1ccc(c(c1)C)C(=O)c1ccccc1C(=O)O)CC	0.72	1.0
Compound_172	CCN(c1ccc(c(c1)C)C(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl)CC	0.34	0.0
Compound_173	ClC(C(=O)N1CC(OC1(C)C)C)Cl	0.48	0.0
Compound_174	n1ccc(cc1)c1n[nH]c2c1CCc1c2cccc1	0.7	1.0
Compound_175	COc1ccc(cc1)C(=O)NNC1=NC(C)(C)Cc2c1cccc2	0.17	0.0
Compound_176	CCCCCCCCCCCCCC(=O)OCCOCCO	0.96	1.0
Compound_177	Cc1ccc(c(c1)Cc1ccccc1)O	0.97	1.0
Compound_178	OC[C@@H]([C@H](c1ccccc1)O)N(=O)=O	0.22	0.0
Compound_179	CC(C1CCC2(C(C1=O)O2)C)C	0.76	1.0
Compound_180	CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1C	0.9	1.0
Compound_181	CCOC(=O)CCNc1cc(ccc1OC)NC(=O)C	0.03	0.0
Compound_182	CN(CCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCCN(C)C)C	0.02	0.0
Compound_183	O=Cc1ccc(cc1N(=O)=O)N(=O)=O	0.92	1.0
Compound_184	ClSc1ccc(cc1N(=O)=O)N(=O)=O	0.88	1.0
Compound_185	CCn1c(CC)n[nH]c1=O	0.03	0.0
Compound_186	CCCCCCCN(CCO)CCO	0.93	1.0
Compound_187	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)Oc1ccc(cc1C#N)CCCC	0.9	1.0
Compound_188	CCCCc1ccc(c(c1)N(=O)=O)O	0.91	1.0
Compound_189	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O	0.99	1.0
Compound_190	O=N(=O)c1ccc(cc1)N/N=C/1\C=CC(=O)c2c1cccc2	0.92	1.0
Compound_191	OCCN(C(=O)CCCCCCCC(=O)N(CCO)CCO)CCO	0.17	0.0
Compound_192	O=C1CCCN1Cc1ccccc1	0.11	0.0
Compound_193	CCc1cnccc1C	0.94	1.0
Compound_194	O=Cc1ccccc1N	0.75	1.0
Compound_195	BrCC(=O)OC(C)(C)C	0.95	1.0
Compound_196	COC(=O)c1ccc(c(c1)F)C(=O)OC	0.89	1.0
Compound_197	COC(=O)c1cc(F)c(cc1F)C(=O)OC	0.87	1.0
Compound_198	NNc1ccccc1C	0.91	1.0
Compound_199	COc1ccccc1I	0.97	1.0
Compound_200	[S-]c1cccc2c1cccc2	0.99	1.0
Compound_201	Oc1ccc(cc1C1CCCC1)C1CCCC1	0.97	1.0
Compound_202	CO/C=C(/C=O)\Br	0.76	1.0
Compound_203	CCc1cc(CC)c(cc1O)O	0.95	1.0
Compound_204	OC(=O)CSC1(SCC(=O)O)SCC(SC1)(SCC(=O)O)SCC(=O)O	0.03	0.0
Compound_205	Oc1ccc(cc1)NCCCS(=O)(=O)O	0.18	0.0
Compound_206	CCN(c1ccccc1)C(=O)C	0.72	1.0
Compound_207	C=CCSc1ccccc1	0.93	1.0
Compound_208	CCOC(=O)c1ccccc1OC(=O)C	0.88	1.0
Compound_209	CCCCCCCC(OC)(OC)C	0.9	1.0
Compound_210	CCn1c(=O)n(CO)c(=O)n(c1=O)CO	0.01	0.0
Compound_211	Cc1c2CCc3c(c2nc2c1cccc2)nc1c(c3C)cccc1	0.85	1.0
Compound_212	CCOC(=O)c1ccoc1CCl	0.77	1.0
Compound_213	BrC(C(=O)Cl)Br	0.97	1.0
Compound_214	CN(c1ccc(cc1)C(=O)c1ccccc1)C	0.98	1.0
Compound_215	CC(c1ccc(cc1)C)c1ccc(cc1)C	0.99	1.0
Compound_216	COC(=O)C(C(=O)OC)(CC(=O)OC)CC(=O)OC	0.49	0.0
Compound_217	O=N(=O)c1cc(ccc1N)S(=O)(=O)Nc1ccccc1	0.33	0.0
Compound_218	NN(c1ccccc1)c1ccccc1	0.96	1.0
Compound_219	OS(=O)(=O)CCc1ccncc1	0.05	0.0
Compound_220	COc1cccc(c1N(=O)=O)C=O	0.93	1.0
Compound_221	ClCCS(=O)(=O)COCS(=O)(=O)CCCl	0.96	1.0
Compound_222	CC(OC(=O)Cc1cscc1)C	0.91	1.0
Compound_223	ICOC(=O)C(C)(C)C	0.95	1.0
Compound_224	CCC1=NCCC1(c1ccccc1)c1ccccc1	0.21	0.0
Compound_225	Clc1ccc(c(c1)O)C	0.98	1.0
Compound_226	CCOC(=O)C(=O)N1CCCCC1	0.33	0.0
Compound_227	COc1ccc2c(c1)ccc(c2)CC(=S)N1CCOCC1	0.53	1.0
Compound_228	Cc1ccccc1c1ccc(cc1)c1ccccc1C	0.99	1.0
Compound_229	O=C1CCc2c(C1)cccc2	0.97	1.0
Compound_230	C=Cc1c(Br)c(Br)c(c(c1Br)Br)Br	0.99	1.0
Compound_231	BrCCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.86	1.0
Compound_232	Oc1cc(cc(c1)O)c1cc(O)cc(c1)O	0.98	1.0
Compound_233	O=CNc1ccccc1Sc1ccc(cc1N(=O)=O)S(=O)(=O)N(C)C	0.66	1.0
Compound_234	CCCCC=CCCCCCCCC/C=C/CCOC(=O)C	0.93	1.0
Compound_235	CCCCCOP(=O)([O-])[O-]	0.98	1.0
Compound_236	COc1ccc(c(c1)C#N)OC	0.94	1.0
Compound_237	Cc1n[nH]c(=S)n1Nc1ccc(cc1)S(=O)(=O)O	0.26	0.0
Compound_238	Cc1nc(c([nH]1)C(=O)O)C(=O)O	0.01	0.0
Compound_239	COc1ccccc1OC(=O)c1ccccc1	0.95	1.0
Compound_240	CCCCCC(=NO)C	0.58	1.0
Compound_241	OC(COCC(C)C)COCC(C)C	0.68	1.0
Compound_242	N=C1N=C(/C(=C/2\N=C(c3c2cccc3)N)/S1)N	0.04	0.0
Compound_243	Cc1cccc(n1)Br	0.99	1.0
Compound_244	CCOc1cncc(n1)C	0.83	1.0
Compound_245	CCSc1scc(n1)c1ccccc1	0.91	1.0
Compound_246	CCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCC	0.98	1.0
Compound_247	OCCCN1CCNCC1	0.1	0.0
Compound_248	OCCCN1CCN(CC1)C	0.29	0.0
Compound_249	C=CCCCCCCCCC#N	0.98	1.0
Compound_250	OC(=O)c1cc2ccccc2oc1=O	0.59	1.0
Compound_251	CCCCCCCCCOC(=O)CC	0.96	1.0
Compound_252	COCCC(=O)N(C)C	0.68	1.0
Compound_253	O=CCCCCCC=O	0.83	1.0
Compound_254	c1ccc(cc1)Nc1ccc(cc1)c1ccc(cc1)Nc1ccccc1	0.98	1.0
Compound_255	CCCC(=O)NCCCN(C)C	0.29	0.0
Compound_256	O=C(Nc1ccc2c(c1)cccn2)Nc1ccc2c(c1)cccn2	0.74	1.0
Compound_257	Cc1ccccc1CN1CCNCC1	0.04	0.0
Compound_258	N1CCN(CC1)CCc1ccccc1	0.04	0.0
Compound_259	c1ccc2c(c1)cc(cc2)Nc1ccc2c(c1)cccc2	1.0	1.0
Compound_260	BrCCC(=O)OCCCCCOC(=O)CCBr	0.92	1.0
Compound_261	Cc1c(N)cccc1O	0.88	1.0
Compound_262	OC(c1ccccc1)C#N	0.77	1.0
Compound_263	CCOC1=CC(=O)CCC1	0.97	1.0
Compound_264	Clc1ccc(cc1)CC(=O)c1ccccc1C(=O)O	0.55	1.0
Compound_265	Clc1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2	0.17	0.0
Compound_266	BrCCP(=O)(OCC)OCC	0.99	1.0
Compound_267	O=C1CSc2c(N1)cccc2	0.25	0.0
Compound_268	O/N=C/C(=O)c1ccccc1	0.42	0.0
Compound_269	CCC(OC(=O)c1ccccc1)(CN(C)C)C	0.01	0.0
Compound_270	C1CCc2c(C1)c1CCCCc1cc2	0.93	1.0
Compound_271	NNc1ccccc1C(=O)O	0.31	0.0
Compound_272	Cc1ccc(c(c1)N(=O)=O)Br	0.9	1.0
Compound_273	O=N(=O)c1ccc(c(c1)C)I	0.81	1.0
Compound_274	Ic1ccc(c(c1)C(=O)O)N	0.19	0.0
Compound_275	CCOC(=O)Cc1csc(n1)N	0.34	0.0
Compound_276	c1ccc(cc1)C1(CC1C1=NCCN1)c1ccccc1	0.0	0.0
Compound_277	Cc1nc(N)c2c(n1)[nH]nc2	0.69	1.0
Compound_278	CCCCCCOCCC#N	0.96	1.0
Compound_279	Nc1ccc(c2c1c(O)c1ccccc1c2O)N	0.96	1.0
Compound_280	CCOc1ccc(cc1)OCC(=O)O	0.95	1.0
Compound_281	OC(=O)c1c(I)cc(c(c1I)O)I	0.82	1.0
Compound_282	CCCCN(CCC(=O)OC)CCCC	0.18	0.0
Compound_283	O=C(c1ccccc1)NNc1ccccc1	0.6	1.0
Compound_284	ClC(=O)OCCS(=O)(=O)C	0.72	1.0
Compound_285	O=C(Oc1ccc(cc1)N(=O)=O)OCCS(=O)(=O)C	0.65	1.0
Compound_286	CCCCOCCOC(=O)CCl	0.98	1.0
Compound_287	OCc1cc(Cl)ccc1O	0.68	1.0
Compound_288	N#Cc1ccc(c(c1)N)Cl	0.93	1.0
Compound_289	CCCCSCCO	0.98	1.0
Compound_290	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2	0.16	0.0
Compound_291	CC(=O)Nc1ccccc1Cl	0.95	1.0
Compound_292	BrCCCC#N	0.73	1.0
Compound_293	Brc1cnc2c(c1)cccc2	1.0	1.0
Compound_294	Brc1ccc2c(c1)cccn2	1.0	1.0
Compound_295	BrCN1C(=O)c2c(C1=O)cccc2	0.82	1.0
Compound_296	CCOC(=O)COc1ccc(cc1Cl)Cl	0.9	1.0
Compound_297	Nc1ccc2c(c1)scn2	0.93	1.0
Compound_298	CCN(C(=O)CC(C)C)CC	0.66	1.0
Compound_299	OCCNCCCN(C)C	0.27	0.0
Compound_300	c1ncc2c(c1)CCC2	0.98	1.0
Compound_301	c1cnc2c(c1)CCC2	0.86	1.0
Compound_302	CCOC(=N)c1ccccc1	0.39	0.0
Compound_303	S=c1ncnc2c1c[nH][nH]2	0.42	0.0
Compound_304	NC(=O)c1cn[nH]c1N	0.43	0.0
Compound_305	N#Cc1cnn(c1N)c1ccccc1	0.24	0.0
Compound_306	Nc1c(N)c2ccccc2c2c1cccc2	0.92	1.0
Compound_307	OCC(C(C=O)O)O	0.18	0.0
Compound_308	Oc1ccccc1I	0.98	1.0
Compound_309	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C	0.92	1.0
Compound_310	CCCC(=O)CC(=O)CC(C)C	0.93	1.0
Compound_311	NCC(CN(C)C)(C)C	0.07	0.0
Compound_312	CCCCCCOc1ccccc1C(=O)N	0.33	0.0
Compound_313	Nc1ccc(cc1)P(=O)(O)O	0.4	0.0
Compound_314	O=N(=O)c1cccc(c1)P(=O)(O)O	0.69	1.0
Compound_315	CCCCOC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.44	0.0
Compound_316	Oc1cccccc1=O	0.79	1.0
Compound_317	Clc1ccccc1OB(Oc1ccccc1Cl)Oc1ccccc1Cl	0.96	1.0
Compound_318	CC(=O)N(CCOC(=O)C)CCOC(=O)C	0.38	0.0
Compound_319	COC(=O)c1ccc(c(c1)Cl)OCCOc1ccc(cc1Cl)C(=O)OC	0.89	1.0
Compound_320	CCCCCCCC(=O)N1CCOCC1	0.62	1.0
Compound_321	BrCCc1ccc(cc1)N(=O)=O	0.93	1.0
Compound_322	COc1ccc(cc1N)S(=O)(=O)CC	0.69	1.0
Compound_323	CN(c1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)N(C)C)C	0.93	1.0
Compound_324	OCCc1ccccc1N	0.09	0.0
Compound_325	CCC(CC(C)C)COC(=O)C(Oc1cc(Cl)c(cc1Cl)Cl)C	0.86	1.0
Compound_326	CCCCCCC(OC(=O)C(Oc1cc(Cl)c(cc1Cl)Cl)C)C	0.91	1.0
Compound_327	CCCCC(COC(=O)C(Oc1cc(Cl)c(cc1Cl)Cl)C)CC	0.95	1.0
Compound_328	CCCC(C#N)(CCC)CCC	0.94	1.0
Compound_329	CCOC(=O)CC(C)(C)C	0.91	1.0
Compound_330	ICC(CI)O	0.89	1.0
Compound_331	CCCCOC(=O)c1ccccn1	0.54	1.0
Compound_332	NNC(=O)c1cc2ccccc2cc1O	0.4	0.0
Compound_333	N#Cc1ccc(=O)n(c1O)C	0.05	0.0
Compound_334	S=c1ccss1	0.92	1.0
Compound_335	CCc1cccc(c1N)C(C)C	0.85	1.0
Compound_336	OC(=O)c1c(Cl)cccc1N(=O)=O	0.72	1.0
Compound_337	COc1ccc(c(c1)N(=O)=O)Br	0.97	1.0
Compound_338	NC(=S)Nc1ccccc1Cl	0.47	0.0
Compound_339	COc1cccc(c1N(=O)=O)C	0.97	1.0
Compound_340	O=C1CCSc2c(N1)cccc2	0.17	0.0
Compound_341	CC(=O)Nc1ccc(c(c1)N(=O)=O)NC(=O)C	0.74	1.0
Compound_342	COc1ccc(cc1Cl)N	0.98	1.0
Compound_343	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1nc(nc(n1)c1ccncc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.08	0.0
Compound_344	ClCCOP(=O)(OCCCl)OCCOCCOP(=O)(OCCCl)OCCCl	0.97	1.0
Compound_345	OCCCCCCCCCCBr	0.92	1.0
Compound_346	N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCc1ccc(cc1)N(=O)=O)Cl	0.06	0.0
Compound_347	Nc1cc(Cl)c(cc1N)Cl	0.92	1.0
Compound_348	CCCCOC(=O)c1ccc(c(c1)OC)O	0.92	1.0
Compound_349	CCCCCCCCOCC=O	0.96	1.0
Compound_350	CCCCCCCCCCCCCCCCCCOC(=O)CCl	0.99	1.0
Compound_351	NN=C(c1ccccc1)c1ccccc1	0.69	1.0
Compound_352	Clc1ccc(cn1)N	0.96	1.0
Compound_353	NNC(=O)c1ccc(cc1)N	0.35	0.0
Compound_354	OC(=O)c1c[nH]c2c(c1=O)nccc2	0.05	0.0
Compound_355	NNC(=O)c1ccc(cc1)O	0.66	1.0
Compound_356	S=c1[nH]c(c(s1)C)C	0.65	1.0
Compound_357	C=CCN1C(=S)NC(C1=O)(C)C	0.19	0.0
Compound_358	NC(=S)N/N=C/c1ccc2c(c1)OCO2	0.68	1.0
Compound_359	Clc1cc(N)c(cc1C)O	0.92	1.0
Compound_360	Cc1cc(nc(c1)c1ccccc1)c1ccccc1	0.99	1.0
Compound_361	CCC(c1cc(ccc1OCC(=O)Nc1cccc(c1)C(=O)CC(=O)Nc1ccccc1OC)C(CC)(C)C)(C)C	0.4	0.0
Compound_362	N#C/C(=C\c1ccc(cc1C)N(CCOC(=O)C)CCOC(=O)C)/C(=O)OC	0.27	0.0
Compound_363	OCC(CCl)(CCl)C	0.84	1.0
Compound_364	CC([NH+]1CCC(=O)CC1)C	0.11	0.0
Compound_365	O=C1c2cc(Cl)c(cc2C(=O)c2c1cccc2N)Cl	0.97	1.0
Compound_366	Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C(C)(C)C	0.34	0.0
Compound_367	CCC(C(=O)OOC(C)(C)C)(C)C	0.93	1.0
Compound_368	COC(=O)c1c(Cl)c(Cl)c(c(c1C#N)Cl)Cl	0.97	1.0
Compound_369	O=C([C@H](Cc1ccc(cc1)O)N)OCc1ccccc1	0.46	0.0
Compound_370	CN(c1ccc(cc1)/C=C/1\SC(=S)NC1=O)C	0.49	0.0
Compound_371	CC(Nc1ccc2c(c1)cccc2)C	0.98	1.0
Compound_372	COC(=O)c1ccc(c(c1)N)O	0.59	1.0
Compound_373	COCCOCCOCCOCCOC(C)(C)C	0.62	1.0
Compound_374	Cc1ccc2c(c1)S/C(=C/1\Sc3c(C1=O)cccc3)/C2=O	0.86	1.0
Compound_375	CN(c1ccc(cc1)N=C1Sc2c(C1=O)cccc2)C	0.29	0.0
Compound_376	CCCCCCOC=C	0.96	1.0
Compound_377	BrCC(=O)c1ccc(cc1)Cl	0.95	1.0
Compound_378	NNC(=O)c1ccc(cc1)Cl	0.97	1.0
Compound_379	COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)N)O)(CC)C=CC1	0.01	0.0
Compound_380	NC(=O)C1(CCNCC1)N1CCOCC1	0.01	0.0
Compound_381	CC(=O)CS(=O)(=O)c1ccc(cc1)C	0.85	1.0
Compound_382	CC(c1ccc(cc1)C(=O)O)C	0.57	1.0
Compound_383	O=N(=O)c1ccc(cc1)OCCCCCN1CCOCC1	0.08	0.0
Compound_384	Clc1ccc(c(c1)OP(=O)(Cl)Cl)Cl	0.95	1.0
Compound_385	O=[I]c1ccccc1	0.99	1.0
Compound_386	CCCn1c(N)cc(=O)[nH]c1=O	0.02	0.0
Compound_387	CCN(c1ccc(cc1)C=O)CCOC(=O)c1ccccc1	0.73	1.0
Compound_388	C(CCCCCc1ccccc1)CCCCCCc1ccccc1	0.95	1.0
Compound_389	COc1cccc(c1)C(=O)OC	0.85	1.0
Compound_390	CCc1ccnc(c1)C	0.95	1.0
Compound_391	NNc1cccc(c1)C	0.91	1.0
Compound_392	Cc1cc(C)c2c(c1)cc1c(n2)ccc2c1cccc2	1.0	1.0
Compound_393	CCCCc1cccc(c1)N	0.89	1.0
Compound_394	Nc1cccc(c1)C(C)(C)C	0.93	1.0
Compound_395	OS(=O)(=O)c1ccc2c3c1cccc3CC2	0.42	0.0
Compound_396	CC(=O)c1ccc(s1)Br	0.99	1.0
Compound_397	Oc1ccc2c(c1)C(C)(C)CC2(C)C	1.0	1.0
Compound_398	Oc1cc2c(cc1C(C)(C)C)C(CC2(C)C)(C)C	1.0	1.0
Compound_399	Cc1cc(O)c2c(c1)C(C)(C)CC2(C)C	1.0	1.0
Compound_400	Oc1cc(C)c2c(c1)C(C)(C)CC2(C)C	1.0	1.0
Compound_401	Oc1ccc2c(c1)C(C)(C)CC12CCCCC1	0.86	1.0
Compound_402	Oc1cc2c(cc1C(C)(C)C)C1(CC2(C)C)CCCCC1	0.78	1.0
Compound_403	Oc1cc2c(cc1Cl)C(CC2(C)C)(C)C	0.98	1.0
Compound_404	Oc1cc2c(c3c1C(C)(C)CC3(C)C)C(CC2(C)C)(C)C	1.0	1.0
Compound_405	NC(=Nc1ccc(c(c1)Cl)Cl)N=C([NH2+]C(C)C)N	0.04	0.0
Compound_406	[O-]C(=O)CSc1n[nH]c(=S)s1	0.16	0.0
Compound_407	COC(=O)CCN(c1ccccc1)CCC(=O)OC	0.25	0.0
Compound_408	CC(c1cc(c(cc1O)O)C(C)(C)C)(C)C	0.99	1.0
Compound_409	COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC	0.94	1.0
Compound_410	NNC(=O)Nc1ccccc1	0.78	1.0
Compound_411	COc1cc(COC(=O)C)ccc1OC	0.79	1.0
Compound_412	O=c1oc2ccccc2c2c1COCC2	0.93	1.0
Compound_413	CCn1c(=O)ccc2c1cccc2	0.14	0.0
Compound_414	CC(=O)Nc1cc(N)c(cc1C)C	0.61	1.0
Compound_415	Clc1ccc2c(c1)[nH]c(=O)n2C1CC[NH2+]CC1	0.01	0.0
Compound_416	CCOC(=O)N1CCC(=NO)CC1	0.04	0.0
Compound_417	CCOC(=O)N1CCC(CC1)N	0.08	0.0
Compound_418	CCOC(=O)N1CCC(CC1)Nc1ccc(cc1N(=O)=O)Cl	0.1	0.0
Compound_419	CCOC(=O)N1CCC(CC1)Nc1ccc(cc1N)Cl	0.09	0.0
Compound_420	CCOC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1ccc(c2)Cl	0.04	0.0
Compound_421	CCOC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.01	0.0
Compound_422	O=N(=O)c1cccc(c1)SSc1cccc(c1)N(=O)=O	0.96	1.0
Compound_423	CC(=O)Nc1cccc(c1)C	0.97	1.0
Compound_424	Nc1snc2c1cc(cc2)S(=O)(=O)O	0.96	1.0
Compound_425	OCCOCCNc1cccc2c1cccc2	0.2	0.0
Compound_426	CCCCN(c1ccccc1)CCCl	0.96	1.0
Compound_427	CC(CCCCCCOC(=O)C=CC(=O)OCCCCCCC(C)C)C	0.9	1.0
Compound_428	OC1CC[NH2+]CC1	0.03	0.0
Compound_429	CC(CCCCCc1c(O)ccc(c1CCCCCC(C)C)O)C	0.63	1.0
Compound_430	COc1ccc(cc1)NC(=O)CC#N	0.43	0.0
Compound_431	NC(=N)SCc1ccccc1	0.33	0.0
Compound_432	OC(=O)CON=C(C)C	0.09	0.0
Compound_433	Nc1ccc(cc1)N=Nc1ccc(cc1)N	0.78	1.0
Compound_434	O=C(/C=C/c1ccccc1)/C=C/c1ccccc1	0.94	1.0
Compound_435	CCCSC(=S)NCC	0.78	1.0
Compound_436	O=C(N=Nc1ccccc1)NNc1ccccc1	0.41	0.0
Compound_437	CCCCCc1ccccc1	0.87	1.0
Compound_438	BrC(c1cccc(c1)Oc1ccccc1)Br	1.0	1.0
Compound_439	ClC(c1cccc(c1)Oc1ccccc1)Cl	0.99	1.0
Compound_440	Clc1cc(N(=O)=O)c(c(c1)N(=O)=O)N	0.93	1.0
Compound_441	CN1CCC(CC1)n1[nH]c(c(c1=O)Cc1ccccc1)c1ccccc1	0.02	0.0
Compound_442	NCCNCc1ccccc1O	0.03	0.0
Compound_443	OCCCC#C	0.96	1.0
Compound_444	CC(=O)Nc1ccc(cc1)Cl	0.96	1.0
Compound_445	CCOc1ccc(cc1)NC(=O)C(O)C	0.21	0.0
Compound_446	CCCc1ccncc1c1ccccc1	0.87	1.0
Compound_447	O=C1CC(CC(=O)O1)c1ccc(cc1)Cl	0.84	1.0
Compound_448	CC(=O)N1CCNC1=O	0.03	0.0
Compound_449	CC(=O)N1CCNC1=S	0.04	0.0
Compound_450	CC(CC(c1ccc2c(c1)Sc1c(N2)cc(cc1)C(CC(C)(C)C)(C)C)(C)C)(C)C	0.9	1.0
Compound_451	C1CCC(CC1)NCc1c[nH]c2c1cccc2	0.1	0.0
Compound_452	Clc1cccc2c1[nH]cc2	0.99	1.0
Compound_453	O=N(=O)c1ccc(cc1)NN=Nc1ccc(cc1)N=Nc1ccccc1	0.96	1.0
Compound_454	Clc1ccc(cc1N=C=O)Cl	0.31	0.0
Compound_455	CCOc1ccc(cc1Cl)Cl	0.95	1.0
Compound_456	CCCCCCCCOC(=O)c1ccccc1C(=O)O	0.82	1.0
Compound_457	CC(=O)Nc1ccc(cc1N(=O)=O)c1ccccc1	0.92	1.0
Compound_458	CCCCC=CCCCCCCCC=O	0.99	1.0
Compound_459	O=C(CCC(=O)C)OCCc1ccccc1	0.95	1.0
Compound_460	NNc1ccc(cc1)C	0.92	1.0
Compound_461	OC(=O)/C=C/c1ccco1	0.41	0.0
Compound_462	CNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.91	1.0
Compound_463	N#CCCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.21	0.0
Compound_464	O=C(N1CCCCC1)N1CCCCC1	0.15	0.0
Compound_465	OCc1cc(C)ccc1C	0.37	0.0
Compound_466	CCSCCSCC	0.92	1.0
Compound_467	CCc1ccccc1NC(=S)Nc1ccccc1CC	0.94	1.0
Compound_468	CCCOC(=O)CCl	0.98	1.0
Compound_469	COc1ccc(cc1)C(C)(C)C	0.97	1.0
Compound_470	OCCSC(C)(C)C	0.7	1.0
Compound_471	C1CCC2(CC1)N=C(C(=N2)c1ccccc1)c1ccccc1	0.05	0.0
Compound_472	BrCOCCCCOCBr	0.97	1.0
Compound_473	CCOC(=O)C(=O)Nc1ccc(cc1)Cl	0.63	1.0
Compound_474	CCCCNc1nc(OCC=C)nc(n1)OCC=C	0.41	0.0
Compound_475	BrCCC(=O)OCC	0.97	1.0
Compound_476	O=c1[nH][nH]c(=O)c(c1)Cl	0.09	0.0
Compound_477	Nc1cc(OCC(=O)O)c(cc1Cl)Cl	0.36	0.0
Compound_478	CCOC(=O)C(C(=O)OCC)CCC(C)C	0.48	0.0
Compound_479	O=N(=O)c1cc(I)c(c(c1)I)N	0.91	1.0
Compound_480	CC1OCC(CO1)(Br)N(=O)=O	0.83	1.0
Compound_481	CCOC(=O)c1csc(n1)N	0.6	1.0
Compound_482	OC(=O)c1cc(Cl)nc(c1)Cl	0.86	1.0
Compound_483	C=CCSS(=O)CC=C	0.8	1.0
Compound_484	CC(=O)Nc1ccc(cc1N)N(=O)=O	0.66	1.0
Compound_485	CCCCCCCCCCCCCC(=O)NCCNCCO	0.84	1.0
Compound_486	COc1ccc(cc1I)N(=O)=O	1.0	1.0
Compound_487	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O	0.24	0.0
Compound_488	CC(=O)Nc1cccc2c1ccc(c2)O	0.96	1.0
Compound_489	Cc1ccc2c(c1)cncc2	0.99	1.0
Compound_490	NC1CCC(CC1)C(C)(C)C	0.16	0.0
Compound_491	CCCCCCCCC(=O)CCCCCCCC	0.96	1.0
Compound_492	S=C=NP(=O)(Oc1ccccc1)Oc1ccccc1	0.94	1.0
Compound_493	Clc1ccc(c(c1)N)c1n[nH]nn1	0.91	1.0
Compound_494	CCCCOc1ccc(cc1)OCC(=O)Cl	0.97	1.0
Compound_495	Oc1cc2cc(ccc2cc1O)S(=O)(=O)N	0.2	0.0
Compound_496	Oc1cccc(c1)NC(=O)c1cc2ccccc2cc1O	0.9	1.0
Compound_497	Clc1ccc(c(c1)S(=O)(=O)Cl)Cl	0.99	1.0
Compound_498	N#CSc1ccc(c(c1)N(=O)=O)N	0.88	1.0
Compound_499	Cc1nc2c(nc1C)[nH]c(=S)[nH]c2=O	0.01	0.0
Compound_500	Nc1ccc(cc1)I	0.95	1.0
Compound_501	CC(N=NC1(O)CCCCC1)(C)C	0.1	0.0
Compound_502	BrC=CBr	0.92	1.0
Compound_503	Cc1ccccc1NCc1ccccc1	0.92	1.0
Compound_504	Cc1ccc(cc1)NCc1ccccc1	0.98	1.0
Compound_505	O=Nc1c(N)n(CC(C)C)c(=O)n(c1=O)C	0.03	0.0
Compound_506	O=N(=O)c1ccc2c(c1)Cc1c2ccc(c1)N(=O)=O	0.98	1.0
Compound_507	CCCCOC(=O)C=C(C)C	0.78	1.0
Compound_508	NCCCNCCCOCCCCCCC(C)C	0.43	0.0
Compound_509	O=N(=O)c1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)N(=O)=O	0.97	1.0
Compound_510	NCC#N	0.65	1.0
Compound_511	OC(=O)COc1cc(C)cc(c1)C	0.94	1.0
Compound_512	CC(=O)OCc1ccc(cc1)Cl	0.92	1.0
Compound_513	Oc1cc2c(cc1O)oc1c(c2C)cc(c(=O)c1)O	0.93	1.0
Compound_514	CC(=O)OCc1ccc(o1)N(=O)=O	0.6	1.0
Compound_515	Clc1cc2c(OS(=O)(=O)[O-])c3ccccc3c(c2c2c1[nH]c1c([nH]2)c(Cl)cc2c1c(OS(=O)(=O)[O-])c1ccccc1c2OS(=O)(=O)[O-])OS(=O)(=O)[O-]	0.93	1.0
Compound_516	Cc1cc(C)nc(c1)N	0.91	1.0
Compound_517	O=C(c1ccccc1)CCCc1ccccc1	0.88	1.0
Compound_518	O=C(c1ccccc1)C1CCC1	0.91	1.0
Compound_519	O=NOC(C)(C)C	0.89	1.0
Compound_520	CCc1ccc(nc1)C=C	0.92	1.0
Compound_521	OC(=O)c1cc(Cl)c2c(c1O)cccc2	0.94	1.0
Compound_522	CCSCP(=O)(OCC)OCC	0.93	1.0
Compound_523	CCOc1cc(ccc1OCC)C(=O)O	0.84	1.0
Compound_524	COc1cc(cc(c1O)OC)C(=O)c1ccc(cc1)Cl	0.97	1.0
Compound_525	C1CNC2C(N1)NCCN2	0.05	0.0
Compound_526	CC(=O)Nc1cc(ccc1O)c1ccccc1	0.87	1.0
Compound_527	Cc1cc2CC(C)(C)CC(=O)c2c(c1)C	0.99	1.0
Compound_528	N#CC1=C(C#N)CCC1	0.81	1.0
Compound_529	CC(=O)CC(c1ccccc1)c1ccccc1	0.82	1.0
Compound_530	CN(Cc1ccccc1)CCC(=O)c1ccccc1	0.06	0.0
Compound_531	CCCCN1CCNC1=S	0.13	0.0
Compound_532	CCCCCCCCCCCC1CCCCC1	0.97	1.0
Compound_533	COc1cc(cc(c1OC)OC)C(=O)OCc1cccc(n1)COC(=O)c1cc(OC)c(c(c1)OC)OC	0.61	1.0
Compound_534	OC(=O)COc1ccccc1OCC(=O)O	0.42	0.0
Compound_535	O=C(OC(C)(C)C)CC(=O)OC(C)(C)C	0.75	1.0
Compound_536	CCc1ccc(cn1)CC	0.78	1.0
Compound_537	CCOC(=O)CN(CC(=O)OCC)C	0.21	0.0
Compound_538	ICCC(C)C	0.89	1.0
Compound_539	O=C=Nc1cc(C)cc(c1)C	0.62	1.0
Compound_540	O=C1CCCC(=O)C1CC1C(=O)CCCC1=O	0.89	1.0
Compound_541	COc1ccc(c(c1Cl)Cl)Cl	0.99	1.0
Compound_542	Clc1ncnc(c1N)Cl	0.95	1.0
Compound_543	CCN(c1nc(SN(CC)CC)nc(n1)SN(CC)CC)CC	0.31	0.0
Compound_544	BrCCOCCBr	0.91	1.0
Compound_545	BrCCCCC#N	0.75	1.0
Compound_546	CC(ON=O)C	0.91	1.0
Compound_547	CC(CC(=O)N)C	0.4	0.0
Compound_548	CC(CC(=O)O)N	0.02	0.0
Compound_549	COCCOCCBr	0.98	1.0
Compound_550	CC1(C)CCCCN1	0.06	0.0
Compound_551	NC(=NCc1ccccc1)NN(=O)=O	0.85	1.0
Compound_552	OCCSCCCCCCSCCO	0.96	1.0
Compound_553	C[C@]1(O)CC[C@H](C=C1)C(O)(C)C	0.18	0.0
Compound_554	OCC1(CO)CCCC(C1O)(CO)CO	0.33	0.0
Compound_555	N#CC(c1c(C)cccc1C)c1c(C)cccc1C	0.98	1.0
Compound_556	O=Cc1c(C)[nH]c2c1cccc2	0.88	1.0
Compound_557	COc1ccc(cc1)N=C=O	0.8	1.0
Compound_558	OCCCN(CCN(CCCO)CCCO)CCO	0.26	0.0
Compound_559	COc1c(OC)ccc(c1Cl)C=O	0.93	1.0
Compound_560	CCCCN(CCCC)CCCC#N	0.69	1.0
Compound_561	Nc1cc2ccccc2cc1O	0.98	1.0
Compound_562	CCOC(=C(C#N)C#N)C	0.73	1.0
Compound_563	CCCOc1ncnc2c1[nH]cn2	0.23	0.0
Compound_564	COc1cc(c(cc1N)OC)S(=O)(=O)N	0.23	0.0
Compound_565	CSc1ncnc2c1cn[nH]2	0.45	0.0
Compound_566	O=N(=O)c1ccc(=O)[nH]c1	0.36	0.0
Compound_567	ClCCNC(=O)NC(C1CC1)C1CC1	0.27	0.0
Compound_568	NC(=Nc1nc2c([nH]1)cccc2)N	0.07	0.0
Compound_569	OCc1nnc(n1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C	0.6	1.0
Compound_570	CC(OC(=O)C)OC(=O)C	0.68	1.0
Compound_571	CCCCCc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C#N	0.89	1.0
Compound_572	CCCC(=O)Nc1ccc(cc1)OC	0.21	0.0
Compound_573	CCCC1(C)OCC(CO1)(C)C	0.76	1.0
Compound_574	Cn1nnnc1N	0.74	1.0
Compound_575	CC(=O)Nc1cc(cc(c1O)N(=O)=O)N(=O)=O	0.15	0.0
Compound_576	O=C(c1ccccc1)C1CCCC1	0.94	1.0
Compound_577	Cc1cc(C)cc(c1S(=O)(=O)n1ncnc1)C	0.85	1.0
Compound_578	CC(c1cc(cc(c1S(=O)(=O)n1cncn1)C(C)C)C(C)C)C	0.75	1.0
Compound_579	NNC(=O)c1[nH]cnc1C(=O)NN	0.09	0.0
Compound_580	ClC(=O)Cc1ccc(c(c1)O)O	0.8	1.0
Compound_581	Nc1nc2ccccc2n(=O)n1	0.42	0.0
Compound_582	NC1=NN(C(=O)C1)c1c(C)cc(cc1Cl)C	0.13	0.0
Compound_583	O=C(c1cccnc1)c1ccccc1	0.92	1.0
Compound_584	Cc1cc(Cl)nc(n1)Cl	0.96	1.0
Compound_585	COc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.9	1.0
Compound_586	Nc1cc2ccccc2cc1Br	1.0	1.0
Compound_587	CN(Cc1ccc(c(c1)CN(C)C)O)C	0.08	0.0
Compound_588	N#CCCC(C)C	0.83	1.0
Compound_589	CCC(=O)NC(=O)N	0.14	0.0
Compound_590	Nc1cccc(c1)P(=O)(O)O	0.4	0.0
Compound_591	CCN(CCN(c1ccccc1)CCN(CC)CC)CC	0.2	0.0
Compound_592	ClCCC#N	0.95	1.0
Compound_593	CSCCCl	0.93	1.0
Compound_594	c1coc(c1)/C=N/N=C/c1ccco1	0.16	0.0
Compound_595	O=N(=O)c1ccc(c(c1)O)C	0.98	1.0
Compound_596	COC(CCCCC(OC)OC)OC	0.69	1.0
Compound_597	Nc1c(Br)cc2c(c1Br)cccc2	0.98	1.0
Compound_598	Cc1ccc(cc1)S(=O)(=O)Nc1c(Br)cc2c(c1Br)cccc2	0.81	1.0
Compound_599	Clc1cnc(nc1)N	0.97	1.0
Compound_600	CCSC#N	0.97	1.0
Compound_601	Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)C=C(/C(=N/Nc1ccccc1)/C2=O)S(=O)(=O)O	0.67	1.0
Compound_602	CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(I)cc(cc1N(=O)=O)N(=O)=O)CC	0.45	0.0
Compound_603	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(I)cc(cc1N(=O)=O)N(=O)=O)CC	0.83	1.0
Compound_604	CCN(c1ccc(cc1)C(=O)O)CC	0.36	0.0
Compound_605	CC(=O)NC(=C)C(=O)O	0.04	0.0
Compound_606	[NH3+]CCCOCCOC	0.32	0.0
Compound_607	CCCCC/C=C/C(OCC)OCC	0.92	1.0
Compound_608	O=Cc1cccc(n1)C=O	0.51	1.0
Compound_609	NC(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)N	0.57	1.0
Compound_610	BrCCc1ccc(cc1)S(=O)(=O)O	0.5	0.0
Compound_611	O=C1CCC/C/1=C/CCc1ccccc1	0.67	1.0
Compound_612	CCCCCCCCC1OCCO1	0.9	1.0
Compound_613	Clc1cnc(=O)[nH]c1	0.02	0.0
Compound_614	CC(COC(=O)COc1ccccc1)C	0.93	1.0
Compound_615	CC(COC(=O)Cl)C	0.96	1.0
Compound_616	CC(COC(=O)N)C	0.68	1.0
Compound_617	CC(C1CCC(=O)CC1)C	0.51	1.0
Compound_618	CC(CON(=O)=O)C	0.89	1.0
Compound_619	CCN(C(=O)C(Cl)C)CC	0.85	1.0
Compound_620	OCC1=C(C(=O)O)N2[C@H](SC1)[C@@](C2=O)(OC)NC(=O)Cc1cccs1	0.01	0.0
Compound_621	O=C(c1cccnc1)NNS(=O)(=O)c1ccccc1	0.16	0.0
Compound_622	OC(=O)c1c(N)cccc1C(=O)O	0.02	0.0
Compound_623	Nc1ccc(c(c1)C(=O)O)C(=O)O	0.04	0.0
Compound_624	BrCC(CBr)(C)C	0.95	1.0
Compound_625	Cc1ccc(cc1NC(=O)C)N	0.62	1.0
Compound_626	COc1cc(C)c(c(c1C)C)C=O	0.99	1.0
Compound_627	COc1ccc2c(c1)nc(s2)N	0.92	1.0
Compound_628	O=C1OCC(=O)C1(C)C	0.48	0.0
Compound_629	CCCON=O	0.88	1.0
Compound_630	S=c1[nH]c(=S)c2c([nH]1)nc[nH]2	0.03	0.0
Compound_631	OC(=O)c1cccc(c1N(=O)=O)C	0.57	1.0
Compound_632	NCCOCCCN	0.5	0.0
Compound_633	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(CO)CO	0.43	0.0
Compound_634	COc1cc(C=O)cc(c1O)I	0.94	1.0
Compound_635	CC(CCON(=O)=O)C	0.9	1.0
Compound_636	[O-]c1nc(nc(n1)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1	0.12	0.0
Compound_637	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@H]([C@@H]([C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)O)O)O)O	0.45	0.0
Compound_638	C=CCN(C1CCCCC1)CC=C	0.23	0.0
Compound_639	O=C1CCn2c(=N1)cccc2	0.02	0.0
Compound_640	CCCSc1ccc(c(c1)N(=O)=O)N	0.88	1.0
Compound_641	CN1C(=O)c2c(C1=O)cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)C)(C)C	0.94	1.0
Compound_642	CCOCCOC(=O)C(C)C	0.9	1.0
Compound_643	CCN(C(=S)SCC(=O)O)CC	0.39	0.0
Compound_644	Nc1n(C)c(=O)n(c(=O)c1N)C	0.07	0.0
Compound_645	CCOC(=O)Cc1ccncc1	0.6	1.0
Compound_646	CC(=O)Oc1ccc2c(c1)CCC2	0.98	1.0
Compound_647	N#CCCCC#N	0.95	1.0
Compound_648	CCCCON=O	0.86	1.0
Compound_649	CCCC(=O)c1ccc(c(c1)OC)OC	0.85	1.0
Compound_650	O=Nc1c(N)[nH]c(=O)[nH]c1=O	0.05	0.0
Compound_651	COC(=O)c1c(C)[nH]c2c1c1CN(CCN3CCOCC3)COc1cc2	0.04	0.0
Compound_652	CCCCCSc1ncnc2c1[nH]cn2	0.13	0.0
Compound_653	N#Cc1c(C)cc(=O)[nH]c1O	0.39	0.0
Compound_654	NC(=N)SCc1ccc(cc1)Cl	0.2	0.0
Compound_655	C=CC(=O)Oc1ccc(cc1)C(c1ccccc1)(C)C	0.98	1.0
Compound_656	CCOC(=O)Cc1ccc(cc1)N(=O)=O	0.93	1.0
Compound_657	CCCCCCC(=O)C(C)C	0.97	1.0
Compound_658	CCCCCCCCc1ccc2c(c1)CCc1c2ccc(c1)C(=O)CCC	0.87	1.0
Compound_659	COc1ccc(cc1)C(=O)Oc1ccccc1C(=O)C	0.95	1.0
Compound_660	CCCCCCOCCCC	0.96	1.0
Compound_661	COc1ccc(cn1)N(=O)=O	0.73	1.0
Compound_662	NNC(=O)CSCC(=O)NN	0.54	1.0
Compound_663	Clc1cccc(c1)Nc1ccc2c(c1)cccc2	0.96	1.0
Compound_664	CCCCCCCCCCCCCCCCI	0.99	1.0
Compound_665	O=C1c2ccccc2C(c2c1cccc2)(C)C	1.0	1.0
Compound_666	CC(N(=O)=O)(Br)C	0.95	1.0
Compound_667	CCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCC	0.92	1.0
Compound_668	NNC(=O)Cc1c[nH]c2c1cccc2	0.57	1.0
Compound_669	CCC(C(=O)OC(=O)C(CC)CC)CC	0.76	1.0
Compound_670	CC(c1ccc(c(c1)C1CCCCC1)O)(C)C	0.75	1.0
Compound_671	Clc1ccc(cc1)OC(C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C)(C)C	0.03	0.0
Compound_672	CCCCCCCCCCCCCCCCNCCNCCCCCCCCCCCCCCCC	0.63	1.0
Compound_673	ClCCCCCBr	0.91	1.0
Compound_674	Clc1nc(Cl)c2c(n1)nc[nH]2	0.52	1.0
Compound_675	O=C(C(C)C)OC1CCC(CC1)C(C)(C)C	0.35	0.0
Compound_676	CCCCCCCOC(=O)CCCC	0.96	1.0
Compound_677	CCCCCCCCOC(=O)CCCC	0.95	1.0
Compound_678	CCCCC(=O)OCCCc1ccccc1	0.99	1.0
Compound_679	CCCCCCCCCOC(=O)c1ccccc1	0.98	1.0
Compound_680	NC1CCCCCC1	0.08	0.0
Compound_681	NC1CCCCCCC1	0.69	1.0
Compound_682	O=C1OCC(=C1)C1C(O)CC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)O)O	0.08	0.0
Compound_683	C1CCN(CC1)CCc1ccccn1	0.04	0.0
Compound_684	C/C=C(/C(=O)N1CCCCC1)\C	0.49	0.0
Compound_685	COC(=O)c1cccc(n1)C(=O)OC	0.25	0.0
Compound_686	CCOC(=O)C1CCCC1	0.97	1.0
Compound_687	CCCCCCC(=O)OCc1ccccc1	0.98	1.0
Compound_688	CCCCCCCCCCOC(=O)C(C)C	0.94	1.0
Compound_689	O=CC(=C)Cc1ccc2c(c1)OCO2	0.92	1.0
Compound_690	CCCCOc1ncnc2c1[nH]cn2	0.32	0.0
Compound_691	CCCCCCCC(=O)c1ccc2c(c1)CCc1c2ccc(c1)CCCCCC	0.86	1.0
Compound_692	BrCCCCC(=O)OC	0.97	1.0
Compound_693	COC(=O)Cc1c(Cl)cccc1Cl	0.94	1.0
Compound_694	O=C=NCc1cccc(c1)NC(=O)OCCOC(=O)C=C	0.29	0.0
Compound_695	CC(C(N(C)C)C(C)C)C	0.03	0.0
Compound_696	CC(CN(C(C(C)C)C(C)C)CC(C)C)C	0.17	0.0
Compound_697	O=C(COc1ccccc1)OCCc1ccccc1	0.96	1.0
Compound_698	CCCCCCCCN(c1ccc(cc1)OC)CCCCCCCC	0.75	1.0
Compound_699	COC(=O)CCC(=O)CC(=O)OC	0.39	0.0
Compound_700	CCCCCCCC(=O)OC(C)(C)C	0.78	1.0
Compound_701	O=C(Cc1ccccc1)OCc1ccc2c(c1)OCO2	0.93	1.0
Compound_702	OCCNc1nc(NCCO)nc(n1)Cl	0.26	0.0
Compound_703	O=N(=O)c1ccc(cc1)C1CCCCC1	0.86	1.0
Compound_704	CCCCNC(=NN(=O)=O)N	0.59	1.0
Compound_705	Clc1ccc2c(c1)c1cc(Cl)cc(c1o2)Cl	1.0	1.0
Compound_706	CCOc1ccc(cc1)C=C	0.98	1.0
Compound_707	COC(=O)c1ccccc1SSc1ccccc1C(=O)OC	0.8	1.0
Compound_708	BrCCN(C)C	0.39	0.0
Compound_709	C=CCCCCCCCCC(=O)OC(C)C	0.94	1.0
Compound_710	BrCCCN1C(=O)c2c(C1=O)cccc2	0.06	0.0
Compound_711	O=N(=O)c1cccc(c1C)O	0.98	1.0
Compound_712	CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C	0.01	0.0
Compound_713	N#CC1(CCN(CC1)C)c1cccc(c1)OC	0.02	0.0
Compound_714	OC(=O)C(=O)Cc1ccccc1N(=O)=O	0.31	0.0
Compound_715	O[C@@H]1[C@@H](COC(=O)c2ccccc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_716	N#Cc1ccc(cc1)CC(=O)O	0.84	1.0
Compound_717	Cc1ccncc1Oc1ccccc1	0.94	1.0
Compound_718	OC(=O)C[C@H]1CC[C@H]2C[C@H]1C2(C)C	0.05	0.0
Compound_719	Nc1ccc(c2c1cccc2)N=Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c2c1cccc2)N	0.93	1.0
Compound_720	CCCCCCCC(=O)C(C)C	0.97	1.0
Compound_721	O=C(C(=C)C)OCCOP(=O)(N(C)C)N(C)C	0.63	1.0
Compound_722	COC(=O)C(C(C(=O)OC)C(=O)OC)C(=O)OC	0.54	1.0
Compound_723	CC(=O)Nc1cc(cc(c1)N(=O)=O)C(=O)O	0.21	0.0
Compound_724	COc1cccc2c1nc(s2)N	0.94	1.0
Compound_725	COC(=NC(C)C)NC(C)C	0.53	1.0
Compound_726	Cc1c(C)c(N(=O)=O)c(c(c1N(=O)=O)C)C	0.97	1.0
Compound_727	Cc1cc(Cl)c(c(c1)N(=O)=O)N	0.92	1.0
Compound_728	CC(=O)c1ccc(c(c1)N(=O)=O)Cl	0.91	1.0
Compound_729	CC1(C)CC(c2c1cc(Sc1cc3c(cc1O)C(CC3(C)C)(C)C)c(c2)O)(C)C	0.95	1.0
Compound_730	CC1(C)CC(c2c1cc(Cc1cc3c(cc1O)C(CC3(C)C)(C)C)c(c2)O)(C)C	0.99	1.0
Compound_731	CC(C(c1cc2c(cc1O)C(CC2(C)C)(C)C)c1cc2c(cc1O)C(CC2(C)C)(C)C)C	1.0	1.0
Compound_732	ClC(c1nc2c([nH]1)cccc2)Cl	0.88	1.0
Compound_733	CC(=O)OCCN1C(=O)c2c(C1=O)cccc2	0.1	0.0
Compound_734	CC(=O)Nc1ccc(cc1C(=O)O)N	0.04	0.0
Compound_735	OB(c1ccc(cc1)Br)O	0.73	1.0
Compound_736	Nc1nnnn1c1ccccc1	0.84	1.0
Compound_737	CCOC(=O)C(C(=O)OCC)OC(=O)C	0.42	0.0
Compound_738	CCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)N(C)C	0.61	1.0
Compound_739	ClC(C(=O)N(C)C)Cl	0.84	1.0
Compound_740	CC(Cc1ccc(cc1)Cl)(O)C	0.9	1.0
Compound_741	Cc1cc(Br)c(cc1C)C	0.99	1.0
Compound_742	BrCC(=O)C(C)(C)C	0.95	1.0
Compound_743	CN(Cc1c(O)ccc2c1oc(=O)cc2C)CC(=O)O	0.07	0.0
Compound_744	Nc1ccc(nn1)Cl	0.89	1.0
Compound_745	O=N(=O)c1cccnc1Cl	0.74	1.0
Compound_746	CCOC(=O)N1CCN(CC1)C(=O)OCC	0.14	0.0
Compound_747	COc1ccc(cc1)NC=O	0.99	1.0
Compound_748	Nc1ccc(cc1)S(=O)(=O)C	0.77	1.0
Compound_749	N#CCc1[nH]nc(c1C#N)N	0.06	0.0
Compound_750	N#CCN1CCCCCC1	0.34	0.0
Compound_751	c1ccc(cc1)c1oc(c2c1cccc2)c1ccccc1	0.99	1.0
Compound_752	CCCCOC(=O)CCCC(=O)C	0.92	1.0
Compound_753	O=c1nc(N)c2c(n1)[nH][nH]c2	0.03	0.0
Compound_754	OCCP(=O)(OC)OC	0.81	1.0
Compound_755	CSCC[C@@H](C(=O)O)NC(=O)CCC	0.04	0.0
Compound_756	CCSc1nnc(s1)NC	0.54	1.0
Compound_757	C=C1CCOC1=O	0.96	1.0
Compound_758	CCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)CC(C)C	0.1	0.0
Compound_759	CCCCCCCCc1cc(CCCCCCCC)c(c(c1)CCCCCCCC)O	0.24	0.0
Compound_760	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1S(=O)C(C2C(=O)O)(C)C	0.01	0.0
Compound_761	ClCc1ccc(cc1)NC(=O)C	0.98	1.0
Compound_762	O=C([C@@H]1CCC(=O)N1)OCC(Cl)(Cl)Cl	0.08	0.0
Compound_763	O=C([C@@H]1CCC(=O)N1)OCC(Br)(Br)Br	0.11	0.0
Compound_764	O=C1C(C)CCC(=C1O)C(C)C	0.06	0.0
Compound_765	CC(=O)Nc1c(cc(cc1Br)Br)CN(C12CC3CC(C2)CC(C1)C3)C	0.05	0.0
Compound_766	CC1=NN(C(=O)C1)c1cc(ccc1S(=O)(=O)O)S(=O)(=O)O	0.18	0.0
Compound_767	COc1cccc2c1ccc(c2)Br	1.0	1.0
Compound_768	c1ccc2c(c1)Cc1c2c2Cc3c(c2c2c1c1ccccc1C2)cccc3	0.99	1.0
Compound_769	ClCCCC(=O)Oc1ccccc1	0.9	1.0
Compound_770	COc1ccc2c(c1)ccc(c2)OC	0.99	1.0
Compound_771	COc1cc(cc(c1OC)O)c1coc2c(c1=O)c(O)c(c(c2)O)OC	0.92	1.0
Compound_772	OC(=O)Cc1cc(O)c(cc1O)CC(=O)O	0.19	0.0
Compound_773	Cc1cc(ccc1N=Nc1ccccc1)N(C)C	0.72	1.0
Compound_774	c1ccc(cc1)COCCc1ccccc1	0.92	1.0
Compound_775	C1NCc2c(C1)scc2	0.08	0.0
Compound_776	CCN(c1ccccc1)CCN1C(=O)c2c(C1=O)cccc2	0.08	0.0
Compound_777	COc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.95	1.0
Compound_778	COc1ccccc1Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N	0.55	1.0
Compound_779	COC(=O)CC(=O)c1cccnc1	0.23	0.0
Compound_780	CC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C	0.86	1.0
Compound_781	CCOc1cc(cc(c1OCC)OCC)c1nccc2c1cc(OC)c(c2)OC	0.87	1.0
Compound_782	C=CCC(C=O)(C)C	0.96	1.0
Compound_783	O=C([C@@H]1CCCN1)OC(C)(C)C	0.01	0.0
Compound_784	O=C(c1cc(O)c2c(c1O)cccc2)Oc1ccccc1	0.97	1.0
Compound_785	N#CC1CC1	0.95	1.0
Compound_786	COc1c2CN(C)CCc2cc2c1OCO2	0.01	0.0
Compound_787	O=Cc1ccccc1C(C)C	0.99	1.0
Compound_788	CCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)OC	0.9	1.0
Compound_789	Cn1c(=O)n(CC(=C)C)c(cc1=O)N	0.01	0.0
Compound_790	COc1cc(Br)c(c(c1)N(=O)=O)OC	0.97	1.0
Compound_791	COc1c(Sc2ccc(cc2)C)cc(cc1N(=O)=O)OC	0.91	1.0
Compound_792	NNc1c(C)cc(cc1Cl)C	0.98	1.0
Compound_793	CCn1c2cc3nc4c(oc3cc2c2c1cccc2)c(Cl)c1c(c4Cl)oc2c(n1)cc1c(c2)c2ccccc2n1CC	0.18	0.0
Compound_794	Oc1c(cc2c(c1C1CCCC1)C(C)(C)CC2(C)C)C1CCCC1	0.62	1.0
Compound_795	Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)/C=C/c1ccc(cc1)/C=C/c1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C	0.92	1.0
Compound_796	Cc1cc(C2CCCC2)c(c(c1C1CCCC1)Sc1c(C2CCCC2)c(C)cc(c1O)C1CCCC1)O	0.86	1.0
Compound_797	Cc1c(cc(c(c1Cc1c(C)c(cc(c1O)C1CCCC1)C1CCCC1)O)C1CCCC1)C1CCCC1	0.63	1.0
Compound_798	Cc1cc(C2CCCC2)c(c(c1C1CCCC1)Cc1c(C2CCCC2)c(C)cc(c1O)C1CCCC1)O	0.71	1.0
Compound_799	Oc1c(cc(cc1C1CCCC1)C(C)(C)C)Sc1cc(cc(c1O)C1CCCC1)C(C)(C)C	0.77	1.0
Compound_800	COC(=O)c1ccc(cc1)COC(=O)c1ccc(cc1)C	0.79	1.0
Compound_801	Nc1ccc(c(c1)Cl)N1CCOCC1	0.37	0.0
Compound_802	CC1CCC(CC1)C(CC(=O)C)(C)C	0.55	1.0
Compound_803	O=N(=O)c1c(O)ccc2c1cccc2	0.99	1.0
Compound_804	S=C=Nc1cccc2c1cccc2	0.94	1.0
Compound_805	COC(=O)CC(=O)C(C)(C)C	0.69	1.0
Compound_806	NCCNc1cccc2c1cccc2	0.12	0.0
Compound_807	Clc1ccc2c(n1)nc(cc2)N1C(=O)c2c(C1=O)nccn2	0.09	0.0
Compound_808	O=C1N(c2ccc3c(n2)[nH]c(=O)cc3)C(=O)c2c1nccn2	0.0	0.0
Compound_809	O=C(OCc1ccccc1)CNC(=O)OCc1ccccc1	0.1	0.0
Compound_810	CC(CCCCCCc1ccc(c(c1)CN(C)C)O)C	0.19	0.0
Compound_811	O=C1C=CC(=O)N1c1c(=O)oc2c(c1C)ccc(c2)N(C)C	0.24	0.0
Compound_812	CCC(COC(=O)C(CC)CC)CC	0.91	1.0
Compound_813	CCOc1ccc2c(c1C(=O)Cl)cccc2	0.97	1.0
Compound_814	Nc1c(Oc2ccc(cc2)OCCc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O	0.85	1.0
Compound_815	Nc1c(Oc2ccc(cc2)OCCOc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O	0.75	1.0
Compound_816	CC(c1cc(C(C)C)c(cc1C(C)C)O)C	0.99	1.0
Compound_817	N#Cc1cc(ccc1/C=C/c1ccc(cc1)Cl)n1nc2c(n1)c1ccccc1cc2	0.91	1.0
Compound_818	CCN(c1nc(nc(n1)Cl)Nc1ccc2c(c1)oc(=O)c(c2)c1ccccc1)CC	0.35	0.0
Compound_819	ClCCOc1ccc(cc1)Br	0.53	1.0
Compound_820	COC(=O)C(=C)P(=O)(OC)OC	0.87	1.0
Compound_821	CN1CC(=C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)O	0.01	0.0
Compound_822	Cc1cccc(c1)OS(=O)(=O)c1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.99	1.0
Compound_823	CCCCCCCCCCOc1ccc(cc1)C(=O)O	0.99	1.0
Compound_824	CCCCCCCC(=O)OCC(CC)C	0.9	1.0
Compound_825	CC(/C(=N/Nc1ccc(cc1)S(=O)(=O)c1ccccc1)/C)C	0.76	1.0
Compound_826	O=C/C=C/1\N(CC)c2c(C1(C)C)cc(cc2)S(=O)(=O)c1ccccc1	0.4	0.0
Compound_827	CCN1c2ccc(cc2C(/C/1=C/C=C\1/C(=O)ON=C1c1ccccc1)(C)C)S(=O)(=O)c1ccccc1	0.12	0.0
Compound_828	NCCc1c[nH]c2c1ccc(c2)F	0.14	0.0
Compound_829	Cc1cnc(c(n1)C(=O)O)C(=O)O	0.02	0.0
Compound_830	OC(=O)c1cc(O)c(c(c1Cc1c(cc(c(c1O)O)O)C(=O)O)O)O	0.45	0.0
Compound_831	CC(=O)Nc1ccccc1N(=O)=O	0.9	1.0
Compound_832	COc1ccc(c(c1)O)C(=O)C	0.97	1.0
Compound_833	ClCc1ccccc1C	0.97	1.0
Compound_834	CCCNCCOc1ccccc1	0.56	1.0
Compound_835	CCOCc1ccc(cc1)OC	0.78	1.0
Compound_836	SCCC(=O)OCCN1C(=O)N(C(C1=O)(C)C)CCOC(=O)CCS	0.03	0.0
Compound_837	OCCNc1nc(OCC=C)nc(n1)OCC=C	0.1	0.0
Compound_838	N#Cc1cc(cc(c1N=Nc1ccc(cc1NC(=O)C)N(CC)CC)I)N(=O)=O	0.84	1.0
Compound_839	Oc1c(cc(cc1C1CCCCC1)C(C)(C)C)Cc1cc(cc(c1O)C1CCCCC1)C(C)(C)C	0.61	1.0
Compound_840	COc1cc(ccc1O)[C@H]1Oc2cc(ccc2O[C@@H]1COC(=O)CCC(=O)[O-])[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1OC(=O)CCC(=O)[O-])O	0.4	0.0
Compound_841	CCCCCCCCCCN1CCCC1=O	0.83	1.0
Compound_842	Oc1cc(ccc1c1ccccc1)C(C)C	0.99	1.0
Compound_843	COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O	0.97	1.0
Compound_844	OCCN(S(=O)(=O)c1ccc(cc1)Cl)C	0.51	1.0
Compound_845	O=N(=O)c1cccc(c1C)Br	0.88	1.0
Compound_846	Cc1c(N)cccc1Br	0.98	1.0
Compound_847	COc1ccc(cc1)C=Nc1ccc(cc1)CCc1ccc(cc1)N=Cc1ccc(cc1)OC	0.78	1.0
Compound_848	N#CCCN(c1ccc(cc1)N=Nc1ncc(s1)N(=O)=O)CCCc1ccccc1	0.66	1.0
Compound_849	N#CCCN(c1ccccc1)CCCc1ccccc1	0.34	0.0
Compound_850	CCN(c1cccc(c1)NC(=O)C)CCCc1ccccc1	0.4	0.0
Compound_851	CCCCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.82	1.0
Compound_852	Oc1ccc(c(c1)C[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCC=C2C)C)O	0.16	0.0
Compound_853	CCC#CC(=O)OCC	0.92	1.0
Compound_854	CCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1	0.98	1.0
Compound_855	COc1ccccc1OC(=O)Oc1ccccc1OC	0.9	1.0
Compound_856	N#CC(=O)OCc1ccccc1	0.98	1.0
Compound_857	COCOc1ccc(cc1OC)C=O	0.75	1.0
Compound_858	COC(=O)c1ccc(cc1)COC(=O)c1ccc(cc1)C(=O)OC	0.79	1.0
Compound_859	O=C1c2cccc(c2C(=O)c2c1c(ccc2)Nc1ccc(cc1)Oc1ccccc1)Nc1ccc(cc1)Oc1ccccc1	0.9	1.0
Compound_860	COc1ccccc1OCCOc1ccccc1OC	0.74	1.0
Compound_861	CCCCCCCCCCCCCCCCCC(=O)OCCN(C(=O)CCCCCCCCCCCCCCCCC)CCO	0.47	0.0
Compound_862	NNC(=O)c1cccnc1	0.48	0.0
Compound_863	C=CS(=O)(=O)c1ccccc1	0.88	1.0
Compound_864	ClCCSc1ccccc1	0.92	1.0
Compound_865	ClCCSc1ccc(cc1)N(=O)=O	0.95	1.0
Compound_866	OCCCCCCCCCBr	0.92	1.0
Compound_867	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(N)c(=O)[nH]c1=O	0.0	0.0
Compound_868	Clc1ccc(c(n1)Cl)C(Cl)(Cl)Cl	0.95	1.0
Compound_869	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_870	OC(=O)c1cccc(c1)Sc1ccccc1	0.79	1.0
Compound_871	OCCN(c1cccc(c1)NC(=O)C)CCC#N	0.1	0.0
Compound_872	Cc1cc(C)c(c(c1)O)Cl	0.99	1.0
Compound_873	CC(=O)Oc1ccccc1C(=O)Cl	0.95	1.0
Compound_874	CCCCCCCCCCNCCCN	0.68	1.0
Compound_875	Cc1ccc(c(c1)Br)C	0.99	1.0
Compound_876	Clc1cc(ccc1N1CCCC1)N(=O)=O	0.93	1.0
Compound_877	OCC(CI)O	0.94	1.0
Compound_878	Cc1ccc(c2c1cccn2)O	0.98	1.0
Compound_879	Clc1cc(ccc1N1CCOCC1)N(=O)=O	0.62	1.0
Compound_880	COC(=O)c1ccc(c(c1)S(=O)(=O)O)C(=O)OC	0.38	0.0
Compound_881	OC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2	0.5	0.0
Compound_882	O=C(c1ccccc1)NCCn1c(C)ncc1N(=O)=O	0.07	0.0
Compound_883	O=C(N[C@H](C(=O)O)CC(=O)OC(C)(C)C)OCc1ccccc1	0.04	0.0
Compound_884	C=CC(=O)OCCCCCCCCCC(C)C	0.98	1.0
Compound_885	CCP(CC)CC	0.93	1.0
Compound_886	Oc1c(I)cc(cc1I)S(=O)(=O)[O-]	0.86	1.0
Compound_887	COc1ccccc1OC(=O)c1ccccc1OC(=O)C	0.76	1.0
Compound_888	CCCCCCCCCCOC(=O)Cl	0.99	1.0
Compound_889	COc1cccc(c1)N(=O)=O	0.99	1.0
Compound_890	OCCCCCCCCC(C)C	0.94	1.0
Compound_891	O=C1N(N(=O)=O)C2C(N1N(=O)=O)N(C(=O)N2N(=O)=O)N(=O)=O	0.11	0.0
Compound_892	OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C	0.25	0.0
Compound_893	ClCCN(Cc1ccccc1)CCCl	0.11	0.0
Compound_894	N#CCc1ccc(cc1)N(=O)=O	0.96	1.0
Compound_895	Nc1ccc2c(c1S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O	0.93	1.0
Compound_896	OCN1C(=O)CC[C@H]1C(=O)O	0.07	0.0
Compound_897	COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.17	0.0
Compound_898	NNC(Cc1ccccc1)C	0.74	1.0
Compound_899	NCC(=O)Nc1ccccc1	0.16	0.0
Compound_900	N#CC(=NNc1cccc(c1)Cl)C#N	0.43	0.0
Compound_901	SC(=O)C(C)(C)C	0.96	1.0
Compound_902	OC(=O)C=Cc1cccc(c1)N(=O)=O	0.88	1.0
Compound_903	COc1ccc(c(c1C=O)OC)OC	0.89	1.0
Compound_904	OC(=O)C(c1ccccc1)(c1ccccc1)C	0.26	0.0
Compound_905	N#CC(c1ccccc1)(c1ccccc1)C	0.97	1.0
Compound_906	CCC(c1ccccc1)(c1ccccc1)C#N	0.97	1.0
Compound_907	Clc1ccc(cc1)OCOc1ccc(cc1)Cl	0.99	1.0
Compound_908	O=c1nc([nH]c2c1cccc2)C(Cl)(Cl)Cl	0.04	0.0
Compound_909	O=C(N[C@H](C(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cc1ccc(cc1)O)OCc1ccccc1	0.19	0.0
Compound_910	CC(=O)C(=O)CCl	0.88	1.0
Compound_911	CCOS(=O)(=O)c1cc(cc2c1ccc(c2)C(C)(C)C)C(C)(C)C	0.95	1.0
Compound_912	CN(CCCn1c2CCCCCCc2c2c1cccc2)C	0.0	0.0
Compound_913	CCOCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)CN(C(=O)C(Cl)Cl)CCOCC	0.44	0.0
Compound_914	CCCCCCCCCOC(=O)COc1ccc(cc1Cl)Cl	0.92	1.0
Compound_915	O=Cc1ccc(cc1)N	0.99	1.0
Compound_916	ClCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CC	0.99	1.0
Compound_917	CC(=O)OCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CCOC(=O)C	0.95	1.0
Compound_918	CC(=O)OCCN(c1ccc(cc1)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CCOC(=O)C	0.91	1.0
Compound_919	NCC(=O)NCC(=O)NCC(=O)O	0.01	0.0
Compound_920	ICC=C	0.98	1.0
Compound_921	COC(C1CCCCC1)(C)C	0.83	1.0
Compound_922	CC(=CC=C(Cl)Cl)C	0.7	1.0
Compound_923	COC(=O)c1ccc(cc1)c1cccc(c1)C(=O)OC	0.92	1.0
Compound_924	COC(=O)c1ccc(cc1)c1ccccc1C(=O)OC	0.93	1.0
Compound_925	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(CO)CO	0.43	0.0
Compound_926	CCCCCCCC(=O)OCC(CO)(CO)CC	0.51	1.0
Compound_927	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_928	NC(=O)NN(=O)=O	0.54	1.0
Compound_929	COc1ccc2c(c1)[nH]c(=S)s2	0.9	1.0
Compound_930	OC(=O)c1ccnc2c1cccc2O	0.78	1.0
Compound_931	O=C(NC(=O)N)NC(=O)N	0.13	0.0
Compound_932	COc1cc(cc(c1C(=O)C)OC)C(=O)O	0.32	0.0
Compound_933	CN1CCC(CC1)Cl	0.25	0.0
Compound_934	CC(N1CCC(CC1)O)C	0.01	0.0
Compound_935	COc1cc(C=C)ccc1OCc1ccccc1	0.87	1.0
Compound_936	NC(=O)NCC=C	0.49	0.0
Compound_937	CCOCC=C	0.9	1.0
Compound_938	C=CCOCC=C	0.92	1.0
Compound_939	CC(c1cccnc1)C	0.94	1.0
Compound_940	Oc1cc(O)c2c(c1C)O[C@@H](CC2=O)c1ccccc1	0.98	1.0
Compound_941	c1csc(n1)N1CCN(CC1)Cc1ccc2c(c1)CCO2	0.02	0.0
Compound_942	N1CCN(CC1)Cc1ccc2c(c1)CCO2	0.02	0.0
Compound_943	O=Cc1ccc2c(c1)CCO2	0.96	1.0
Compound_944	OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.02	0.0
Compound_945	OC(=O)CSc1nc(C)cc(n1)C	0.33	0.0
Compound_946	COC(=O)N1C(=O)C=CC1=O	0.5	0.0
Compound_947	O=C(N1C(=O)C=CC1=O)OCc1ccccc1	0.39	0.0
Compound_948	CC(NCC(=O)c1ccc(cc1)NS(=O)(=O)C)C	0.15	0.0
Compound_949	CCN(c1ccc(cc1)c1oc(nc1c1ccccc1Cl)c1ccccc1)CC	0.85	1.0
Compound_950	CCOC(=O)c1cc(Br)c(c(c1)Br)O	0.98	1.0
Compound_951	CC(=NO)CCCC	0.41	0.0
Compound_952	COc1ccc(c(c1C(=O)O)OC)N(=O)=O	0.3	0.0
Compound_953	O=C(OC1CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2)CCC1CCCC1	0.37	0.0
Compound_954	O=CCCCCCCCCC(=O)O	0.39	0.0
Compound_955	O=C1CCCCCCCCC(=O)OCCO1	0.93	1.0
Compound_956	CC(=C)Br	0.98	1.0
Compound_957	O=c1[nH]c2c(o1)cc(c(c2)Cl)Br	0.89	1.0
Compound_958	CC(=O)F	0.94	1.0
Compound_959	Ic1c[nH]cc(c1=O)I	0.29	0.0
Compound_960	Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C	0.82	1.0
Compound_961	[O-]C(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4	0.32	0.0
Compound_962	CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4	0.24	0.0
Compound_963	CC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4	0.21	0.0
Compound_964	N#Cc1cc2cc3CCCN4c3c(c2oc1=O)CCC4	0.44	0.0
Compound_965	NCCc1ccc(cc1)OC	0.08	0.0
Compound_966	Nc1nc(Sc2n(C)cnc2N(=O)=O)c2c(n1)nc[nH]2	0.4	0.0
Compound_967	CC(I)(C)C	0.96	1.0
Compound_968	CS(=O)(=O)F	0.98	1.0
Compound_969	Clc1cc(cc(c1)Cl)N1CCNCC1	0.05	0.0
Compound_970	N1CCN(CC1)c1ccc2c(c1)OCO2	0.05	0.0
Compound_971	CCOc1cccc(c1)C(=O)N	0.51	1.0
Compound_972	CCOc1ccc(cc1)C(=O)N	0.64	1.0
Compound_973	ClCC(O)(C)C	0.72	1.0
Compound_974	OCC(O)(C)C	0.73	1.0
Compound_975	COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)O	0.93	1.0
Compound_976	CC(=O)Cc1ccc(cc1)Cl	0.96	1.0
Compound_977	O=C(C(=C)C)Oc1c(C)cccc1C	0.57	1.0
Compound_978	O=C(c1ccc(cc1)c1ccccc1)c1ccc(cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.9	1.0
Compound_979	COc1cc(N)c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl	0.0	0.0
Compound_980	BrCc1ccc(cc1)O	0.98	1.0
Compound_981	O=C(Nc1cccc(c1C)C)CC(=O)C	0.32	0.0
Compound_982	Oc1ccc(cc1C1CCCC1)N(=O)=O	0.9	1.0
Compound_983	CCC(N=NC1(CCCCC1)C#N)(C)C	0.34	0.0
Compound_984	OCc1ccc(c(c1)N(=O)=O)Cl	0.85	1.0
Compound_985	CC(OP(=O)(OC(C)C)F)C	0.92	1.0
Compound_986	Cc1cc(C)c(c(c1)O)C1CCCCC1	0.89	1.0
Compound_987	CCS(=O)(=O)c1nc2c(s1)cc(cc2)N	0.87	1.0
Compound_988	OCC(COC(=O)C=C)(CO)CO	0.65	1.0
Compound_989	O=N(=O)c1cc(C2CCCC2)c(c(c1)Cl)O	0.82	1.0
Compound_990	NNc1ccc(cc1Cl)N(=O)=O	0.8	1.0
Compound_991	CCC1CCC(CC1)C(CC(=O)C)(C)C	0.65	1.0
Compound_992	O=C(c1ccc(cc1)N)N1CCN(CC1)C(=O)c1ccc(cc1)N	0.05	0.0
Compound_993	CC(=O)Oc1ccccc1C(=O)Nc1ncc(s1)N(=O)=O	0.04	0.0
Compound_994	Cc1c(SSc2cccc(c2C)C)cccc1C	0.98	1.0
Compound_995	CC(CCCCCCN(C)C)C	0.64	1.0
Compound_996	CCOCCOCCn1c(=O)c2c/c(=N/Nc3ccc(cc3C)N(=O)=O)/c(=O)c3c2c(c1=O)ccc3	0.08	0.0
Compound_997	Cc1cc(N=Nc2cccc(c2)S(=O)(=O)O)ccc1N	0.95	1.0
Compound_998	OC(=O)CCCc1ccc(cc1)N(=O)=O	0.39	0.0
Compound_999	ClC(=O)CCCc1ccc(cc1)N(=O)=O	0.89	1.0
Compound_1000	CCCCCCCCCCCC(=O)OCCS(=O)(=O)O	0.29	0.0