Index	SMILES	Probability	Label
Compound_1	NCCCC#N	0.25	0.0
Compound_2	OCCc1c[nH]c2c1cc(Br)cc2	0.5	0.0
Compound_3	CCOC(=O)C1CCCCCC1	0.89	1.0
Compound_4	Cc1cccc(c1)C(=O)C1CCCCC1	0.85	1.0
Compound_5	O=C(c1ccccc1)NCCc1ccccc1	0.4	0.0
Compound_6	C=CS(=O)(=O)CS(=O)(=O)C=C	0.8	1.0
Compound_7	O=C1C=CC(=O)N1c1ccc(cc1)N1C(=O)C=CC1=O	0.02	0.0
Compound_8	CCOC(=O)SC(=S)OCC	0.85	1.0
Compound_9	O=CC(COC(=O)C(C)C)(C)C	0.92	1.0
Compound_10	ClCC(C(=O)O)(Cl)Cl	0.91	1.0
Compound_11	Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1c1nc2ccccc2c(=O)[nH]1	0.36	0.0
Compound_12	O=N(=O)c1cc(ccc1O)C(C)(C)C	0.98	1.0
Compound_13	COP(Cl)Cl	0.89	1.0
Compound_14	COc1ccccc1Oc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_15	OS(=O)(=O)c1ccc(cc1)c1nc(nnc1c1ccc(cc1)S(=O)(=O)O)c1ccccn1	0.87	1.0
Compound_16	COc1ccccc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCC1	0.03	0.0
Compound_17	CCOCCOC(=O)CC#N	0.95	1.0
Compound_18	ClCC(=O)CC(=O)OC	0.91	1.0
Compound_19	[O-]C(=O)CCC(=O)c1ccc(c(c1)Cl)C1CCCCC1	0.72	1.0
Compound_20	CC(C/C(=N/NC(C)(C)C)/C)C	0.28	0.0
Compound_21	COC(C/C(=N/NC(C)(C)C)/C)(C)C	0.1	0.0
Compound_22	COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1	0.01	0.0
Compound_23	ClCCC(=O)CC	0.96	1.0
Compound_24	CCCCCc1nc(N)nc(n1)N	0.6	1.0
Compound_25	CC(CCCCCCCCCCCCC(=O)O)C	0.74	1.0
Compound_26	O=N(=O)c1ccccc1C(Cl)Cl	0.44	0.0
Compound_27	OC(=O)CCOc1ccc(cc1)Cl	0.67	1.0
Compound_28	CCCCCCC(=O)C(=O)O	0.22	0.0
Compound_29	CC(=O)c1cccc(c1)Oc1ccccc1	0.99	1.0
Compound_30	[O-]C(=O)Cc1ccc(cc1)C(C)(C)C	0.32	0.0
Compound_31	OC(=O)/C=C/c1cccc(c1)Br	0.95	1.0
Compound_32	CCOC(=O)CC(=O)OC(C)(C)C	0.68	1.0
Compound_33	O=CN(/C(=C(/SS/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/CCOC(=O)C(C)C)\CCOC(=O)C(C)C)/C)Cc1cnc(nc1N)C	0.01	0.0
Compound_34	CC(=O)Oc1ccccc1I	0.98	1.0
Compound_35	COc1cc(O)c(cc1Br)C(=O)c1ccccc1	1.0	1.0
Compound_36	O=C(c1ccccc1N)OCCCCCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.54	1.0
Compound_37	CC(=O)Nc1n[nH]c(=S)s1	0.21	0.0
Compound_38	CCCOP(=S)(OCCC)[S-]	0.93	1.0
Compound_39	N#CC(Nc1nc(Cl)nc(n1)Cl)(C)C	0.47	0.0
Compound_40	COc1cc(N)nc(n1)OC	0.46	0.0
Compound_41	CCNC(=S)NCC=C	0.56	1.0
Compound_42	CN(CC(CC(C)(C)C)(C)C)C	0.08	0.0
Compound_43	OCC(CC(Cl)(Cl)Cl)Cl	0.96	1.0
Compound_44	NNC(=O)c1ccc(cc1)OC	0.61	1.0
Compound_45	NNC(=O)c1cc(OC)c(c(c1)OC)OC	0.4	0.0
Compound_46	NCC1=CCCCC1	0.53	1.0
Compound_47	O=C(C(Br)(Br)Br)OCc1ccccc1	0.98	1.0
Compound_48	CC(=O)Nc1ccc(cc1)S(=O)(=O)F	0.79	1.0
Compound_49	O=C1C(=C2CCCCC2)CCCC1=C1CCCCC1	0.92	1.0
Compound_50	ClCCc1c[nH]c2c1cccc2	0.86	1.0
Compound_51	COC(=O)c1cc(Cl)c(cc1Cl)C(=O)OC	0.98	1.0
Compound_52	Clc1ccc2c(c1)Nc1ccccc1CC2	0.08	0.0
Compound_53	CCNc1ccc2c(c1)OCO2	0.9	1.0
Compound_54	O[C@@H](c1ccc(c(c1)O)O)[C@H]1CCCCN1	0.01	0.0
Compound_55	CCCCCCCCCCOCC=C	0.97	1.0
Compound_56	O=N(=O)c1ccc(c(c1)O)N(=O)=O	0.97	1.0
Compound_57	CCCCCCCCCCC(=O)N1CCOCC1	0.62	1.0
Compound_58	Clc1nc(Cl)c2c(n1)c(Cl)nc(n2)Cl	0.98	1.0
Compound_59	COC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O	0.06	0.0
Compound_60	Nc1ccc(cn1)C(=O)N	0.33	0.0
Compound_61	CCN(CCC(=O)C)CC	0.52	1.0
Compound_62	CCn1c(=CC=c2s/c(=C\3/SC(=S)N(C3=O)CC(=O)O)/n(c2=O)CC(=O)O)sc2c1cccc2	0.04	0.0
Compound_63	S(Cc1nc2c([nH]1)cccc2)Cc1nc2c([nH]1)cccc2	0.06	0.0
Compound_64	COc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)N	0.07	0.0
Compound_65	COc1cc(Cl)cc(c1N1N=C(CC1=O)N)Cl	0.07	0.0
Compound_66	CCCCCCCCCCCCc1ccc(cc1)NC(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1OC)Cl	0.1	0.0
Compound_67	CC(CC(C(=O)NC(C(=O)O)CC(C)C)N)C	0.03	0.0
Compound_68	OCCCCBr	0.92	1.0
Compound_69	CC/C(=N/NC(C)(C)C)/C	0.44	0.0
Compound_70	COC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.21	0.0
Compound_71	CCOC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.33	0.0
Compound_72	S=C(N(C)C)SSC(C)(C)C	0.93	1.0
Compound_73	Nc1ccccc1S(=O)(=O)N	0.02	0.0
Compound_74	O=c1[nH]c2n(C)cnc2c(=O)n1C	0.02	0.0
Compound_75	CCCCCCCCc1cccc(c1O)CCCCCCCC	0.26	0.0
Compound_76	Oc1ccc(cc1)C(=O)c1ccccn1	0.93	1.0
Compound_77	O=C1CC(C(C1=O)C)(C)C	0.88	1.0
Compound_78	CCCCCCC(=O)CCCC	0.96	1.0
Compound_79	CC(N(c1ccc2c(c1)OCO2)C(=O)N)C	0.09	0.0
Compound_80	OCN1CCN(CC1)CO	0.25	0.0
Compound_81	ClCCOP(=O)(OCCCl)OCCOP(=O)(OCCCl)OCCCl	0.95	1.0
Compound_82	CCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCC	0.98	1.0
Compound_83	ClC(=O)Oc1ccc(cc1)C(C)(C)C	0.98	1.0
Compound_84	COc1c(CCC(=O)O)ccc(c1OC)OC	0.46	0.0
Compound_85	O=Cc1nc2c([nH]1)cccc2	0.27	0.0
Compound_86	NC1=NN(CC1)c1ccccc1	0.11	0.0
Compound_87	O=N(=O)c1c(C)c(N(=O)=O)c(c(c1C)S(=O)(=O)O)C	0.5	0.0
Compound_88	O=C(c1ccccc1C(=O)O)Cc1ccccc1	0.24	0.0
Compound_89	NCCCCC(C(=O)OCC)N	0.51	1.0
Compound_90	ONc1ccc(c(c1)Cl)Cl	0.84	1.0
Compound_91	O=C(Cc1ccccc1)CC(=O)C	0.93	1.0
Compound_92	C1CCN(CC1)C1CCCCC1	0.16	0.0
Compound_93	OCCSc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1	0.71	1.0
Compound_94	c1ccc(nc1)c1cccs1	0.95	1.0
Compound_95	O=C=Nc1ccccc1N(=O)=O	0.72	1.0
Compound_96	O=C=Nc1cccc(c1)N(=O)=O	0.86	1.0
Compound_97	Cn1c(=O)c2ccc(c3c2c(c1=O)ccc3)NC1CCCCC1	0.08	0.0
Compound_98	CCC(COC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C)CC	0.01	0.0
Compound_99	CCCCCCCCCCNS(=O)(=O)c1ccccc1N	0.04	0.0
Compound_100	C1CCN(CC1)CCc1ccccc1	0.03	0.0
Compound_101	C1CCC(CC1)CCC1CCCCC1	0.97	1.0
Compound_102	CN1CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O	0.01	0.0
Compound_103	O=C1c2ccccc2C(=C=C=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2	0.99	1.0
Compound_104	CCCCCCc1ccc(cc1)N	0.96	1.0
Compound_105	CCOC(=O)C[NH+](C)C	0.17	0.0
Compound_106	Nc1nc(N)nc(n1)c1ccncc1	0.88	1.0
Compound_107	c1ccc(cc1)NC1Cc2c(C1)cccc2	0.58	1.0
Compound_108	O=c1n(Cc2ccccc2)nc(c(=O)n1Cc1ccccc1)Br	0.02	0.0
Compound_109	N#Cc1cccc(n1)Cl	0.98	1.0
Compound_110	CCc1cc[nH+]c(c1)N	0.64	1.0
Compound_111	NNC(=O)c1ccco1	0.17	0.0
Compound_112	Cc1cnc(cn1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N	0.02	0.0
Compound_113	NCCCC(C(=O)OCc1ccccc1)N	0.04	0.0
Compound_114	COCCOc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.38	0.0
Compound_115	CCOC(=O)C1CCCN1	0.51	1.0
Compound_116	O=C(Nc1ccc(cc1C(=O)c1ccccc1)N(=O)=O)CN1C(=O)c2c(C1=O)cccc2	0.05	0.0
Compound_117	CCCCCCCCNC(=O)CCSSCCC(=O)NCCCCCCCC	0.4	0.0
Compound_118	O=C1CCCc2c1cc1ccc3c4c1c2ccc4ccc3	0.99	1.0
Compound_119	N#CC(Cl)(C)C	0.94	1.0
Compound_120	O=C1C=CC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)COC(=O)C1CC=CCC1C(=O)O)C)C	0.06	0.0
Compound_121	C=CCc1ccc(cc1)C	0.99	1.0
Compound_122	CCOC(=O)c1cn(CC)c2c(c1=O)ccc(n2)C	0.03	0.0
Compound_123	Oc1cc(Br)c(c(c1)Br)O	1.0	1.0
Compound_124	Nc1ccnc(=S)[nH]1	0.15	0.0
Compound_125	Cc1ccccc1C(Cl)(Cl)Cl	0.91	1.0
Compound_126	OC(=O)c1cc(Cl)c(c(c1)Cl)O	0.91	1.0
Compound_127	CCOC(=O)C(C(O)C)N	0.11	0.0
Compound_128	CCOC(=O)Cc1n(C)cc(c1C(=O)OCC)C	0.62	1.0
Compound_129	CCOC(=O)c1c(CC(=O)OCC)n(c(c1C)C(=O)c1ccc(cc1)Cl)C	0.22	0.0
Compound_130	OC(=O)Cc1c(C(=O)O)c(c(n1C)C(=O)c1ccc(cc1)Cl)C	0.03	0.0
Compound_131	CCOC(=O)Cc1c(C(=O)O)c(c(n1C)C(=O)c1ccc(cc1)Cl)C	0.03	0.0
Compound_132	CCOC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C	0.34	0.0
Compound_133	[O-]C(=O)Cc1n(C)cc(c1C(=O)[O-])C	0.04	0.0
Compound_134	CCOC(=O)Cc1n(C)cc(c1C(=O)O)C	0.06	0.0
Compound_135	CCOC(=O)Cc1cc(cn1C)C	0.47	0.0
Compound_136	COC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C	0.36	0.0
Compound_137	COc1cc2c(Cl)ncnc2c(c1OC)OC	0.99	1.0
Compound_138	CCCCOCCOC(=O)c1ccccc1C(=O)OCCCC	0.96	1.0
Compound_139	COC(=O)C(CSCNC(=O)C)N	0.15	0.0
Compound_140	COC(=O)c1cc(Cl)c(c(c1)Cl)O	0.98	1.0
Compound_141	COC(=O)NS(=O)(=O)c1ccc(cc1)N(=O)=O	0.16	0.0
Compound_142	CCCCCCCCCCc1ccccc1CCCCCCCCCC	0.74	1.0
Compound_143	OC(=O)CCN1C(=O)c2c(C1=O)cccc2	0.01	0.0
Compound_144	c1ccc(cc1)Sc1ccncc1	0.92	1.0
Compound_145	CCNCc1ccncc1	0.1	0.0
Compound_146	OC(=O)c1cccnc1c1ccccc1	0.53	1.0
Compound_147	c1ccc(cc1)c1ncccc1c1ccccc1	0.98	1.0
Compound_148	CCCCCOc1ccc(cc1)C	0.82	1.0
Compound_149	O=N(=O)c1cccc(c1)C#CC(O)(C)C	0.96	1.0
Compound_150	CCc1oc2c(c1C(=O)c1ccc(cc1)OC)cccc2	0.94	1.0
Compound_151	BrCCCCCCCCCCCCBr	0.93	1.0
Compound_152	NC(=O)N1C(=O)C=CC1=O	0.04	0.0
Compound_153	C1CC1[S+](c1ccccc1)c1ccccc1	0.96	1.0
Compound_154	Cc1[nH]nc(c1)c1ccccc1	0.96	1.0
Compound_155	CN(P(N(C)C)Cl)C	0.96	1.0
Compound_156	COCc1c(Cl)cccc1Cl	0.89	1.0
Compound_157	C=N#N	0.76	1.0
Compound_158	ON=C1Cc2c(C1)cccc2	0.6	1.0
Compound_159	CCOC(=O)c1ccc(cc1C)C	0.89	1.0
Compound_160	CC(=CC(=O)Cl)C	0.94	1.0
Compound_161	Cc1cccc2c1ccc1c2ccc2c1cccc2	1.0	1.0
Compound_162	COc1ccc(c(c1)CO)OC	0.77	1.0
Compound_163	CCCCCCCCCCCC(=O)N(CC)CC	0.95	1.0
Compound_164	CCCCCCCCCCn1cncc1	0.42	0.0
Compound_165	CNCCc1cccc(c1)OC	0.11	0.0
Compound_166	Cc1cccc(c1O)CC=C	0.92	1.0
Compound_167	O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1C3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1	0.29	0.0
Compound_168	CCCCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCCCC	0.8	1.0
Compound_169	CCCCN1CC(=O)NC1=O	0.05	0.0
Compound_170	NCCCNC(C)C	0.07	0.0
Compound_171	OCc1c(COC(=O)CCC(=O)OCCN(C)C)cnc(c1O)C	0.01	0.0
Compound_172	CCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.75	1.0
Compound_173	N#CCCNCc1cccnc1	0.05	0.0
Compound_174	OCc1ccc(cc1O)O	0.92	1.0
Compound_175	CCn1c2cc(Cl)c(cc2n(c1=CC=Cc1[n+](CCCCS(=O)(=O)[O-])c2c(n1CC)cc(c(c2)C(F)(F)F)Cl)CCCCS(=O)(=O)[O-])C(F)(F)F	0.09	0.0
Compound_176	CC(=O)N1CCc2c1ccc(c2)N(=O)=O	0.68	1.0
Compound_177	Cc1[nH]c2c(n1)cc(c(c2)C)C	0.34	0.0
Compound_178	O=C1N(/N=C/c2ccc(o2)N(=O)=O)CC(=O)N1CN1CCOCC1	0.03	0.0
Compound_179	CC(=O)C(C(=O)C)(Cl)Cl	0.97	1.0
Compound_180	OC(=O)COc1cc(ccc1N)c1ccc(c(c1)OCC(=O)O)N	0.05	0.0
Compound_181	CCCSSC(C)C	0.92	1.0
Compound_182	Cc1ccccc1N1CCN(CC1)c1ccccc1C	0.17	0.0
Compound_183	CCCCCCCN1C(=O)/C(=C\C=C\C=c\2/sc3c(n2CC)ccc2c3cccc2)/N(C1=S)c1ccccc1	0.12	0.0
Compound_184	COc1cc(CO)ccc1OCc1ccccc1	0.97	1.0
Compound_185	COc1ccc(cc1N(=O)=O)Br	0.97	1.0
Compound_186	OC(=O)Cc1ccc(c(c1)Cl)O	0.69	1.0
Compound_187	CCC(c1cccc(c1)C(CC)(C)C)(C)C	0.97	1.0
Compound_188	CCC(c1ccccc1C(CC)(C)C)(C)C	0.98	1.0
Compound_189	O=C(Nc1ccc(cc1S(=O)(=O)O)N)Nc1ccc(cc1S(=O)(=O)O)N	0.16	0.0
Compound_190	COc1cc(Cl)cc(c1)Cl	0.98	1.0
Compound_191	COc1ccc(cc1NC(=O)C)N(=O)=O	0.64	1.0
Compound_192	Oc1ccc2c(c1)CCCN2	0.17	0.0
Compound_193	O=c1nc2nc[nH]c2c([nH]1)N	0.04	0.0
Compound_194	OCCOC(=O)CC(=O)C	0.87	1.0
Compound_195	NCC(CN1CCCN(C1=O)CC(CN)(C)C)(C)C	0.03	0.0
Compound_196	CCCc1cc(ccn1)C#N	0.66	1.0
Compound_197	CNCCS	0.5	0.0
Compound_198	O=C(c1ccccc1)CCCCC(=O)c1ccccc1	0.94	1.0
Compound_199	CCN(c1ccccc1)C(=O)Cl	0.95	1.0
Compound_200	CON=C(C)C	0.78	1.0
Compound_201	CC(=NOCc1ccccc1)C	0.56	1.0
Compound_202	COC(=O)C(=C)C(=O)OC	0.5	0.0
Compound_203	NC1CCC(CC1)C(C1CCC(CC1)N)(C)C	0.05	0.0
Compound_204	O=c1[nH]c(=S)[nH]c(=S)[nH]1	0.25	0.0
Compound_205	O=Cc1ccc2c(c1Br)cccc2	0.99	1.0
Compound_206	c1cc(cc(c1)Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_207	COc1cc(=O)oc2c1cc1ccoc1c2	0.92	1.0
Compound_208	CCCCCCCCCCC(CCCCCCCCCC)O	0.93	1.0
Compound_209	OC12CCCCC32OC2(C(O1)(O3)CCCC2)O	0.32	0.0
Compound_210	O=C1C=C(C=C(C1=O)C(C)(C)C)C(C)(C)C	0.87	1.0
Compound_211	OCc1ccccc1C(=O)N	0.19	0.0
Compound_212	CC(=O)Nc1cc(C(C)C)c(cc1C)O	0.94	1.0
Compound_213	ClCCCOc1ccccc1	0.72	1.0
Compound_214	Nc1ccnc(n1)N1CCCC1	0.16	0.0
Compound_215	CCOC(=O)c1c(C)cc(=O)oc1C	0.49	0.0
Compound_216	O=C1c2ccccc2c2c3c1cc(Cl)c1c3c3c(c2)c(Cl)cc2c3c(c1)c1ccccc1C2=O	0.99	1.0
Compound_217	CCCCOc1ccc(cc1)C(=O)Cl	0.86	1.0
Compound_218	OC(=O)c1cocc1C(=O)O	0.16	0.0
Compound_219	CC(CCCCCOC(=O)CCSSCCC(=O)OCCCCCC(C)C)C	0.9	1.0
Compound_220	OC[C@@H]1c2cc(cc(c2O[C@H]1c1ccc(c(c1)OC)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O	0.62	1.0
Compound_221	BrCCc1c[nH]c2c1cccc2	0.68	1.0
Compound_222	COc1cccc2c1CCCC2=O	0.96	1.0
Compound_223	CS(=O)(=O)NCCc1ccccc1	0.11	0.0
Compound_224	CCCCCCCCCCCCCCc1cc(Cl)ccc1O	0.8	1.0
Compound_225	CCCCCCCCCCCCCCCc1cccc(c1)OCCOC(=O)Nc1ccc(cc1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl	0.04	0.0
Compound_226	CCCCCC1=NCCN1CCN	0.09	0.0
Compound_227	C=CCOC(=O)CCn1c(=O)n(CCC(=O)OCC=C)c(=O)n(c1=O)CCC(=O)OCC=C	0.02	0.0
Compound_228	COC(=O)c1cc(Cl)ccc1OC	0.97	1.0
Compound_229	COc1ccc(cc1C(=O)NCCc1ccccc1)Cl	0.06	0.0
Compound_230	OCCCCCCCCCCOCCC	0.98	1.0
Compound_231	OCCCCCCCCCCC#CCC	0.98	1.0
Compound_232	O=Cc1c(OC)cccc1OC	0.98	1.0
Compound_233	CCCCC(CCCC)(O)C	0.8	1.0
Compound_234	Cc1cnc2c(c1C)cccc2N	0.82	1.0
Compound_235	O=C(c1ccccc1)Nc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_236	O1CCOCCOCC[NH2+]CCOCCOCC1	0.06	0.0
Compound_237	ClC(=O)N1c2ccccc2CCc2c1cccc2	0.3	0.0
Compound_238	O=C1OC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O	0.17	0.0
Compound_239	CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@@H](C[C@@H]2O[C@H]([C@@H](C(=O)O[C@H](C[C@H]3O[C@@H]([C@H](C(=O)O1)C)CC3)CC)C)CC2)CC	0.66	1.0
Compound_240	COC(c1ccc(cc1)C)OC	0.9	1.0
Compound_241	COC(=O)CCBr	0.97	1.0
Compound_242	O=N(=O)c1cc2c(=O)c3cc(cc(c3[nH]c2c(c1)N(=O)=O)N(=O)=O)N(=O)=O	0.33	0.0
Compound_243	CCS(=O)(=O)CCS(=O)(=O)CC	0.42	0.0
Compound_244	Clc1cc(Cl)cc(c1c1c(Cl)cc(cc1Cl)Cl)Cl	0.98	1.0
Compound_245	Cc1[nH]nc(c1Br)C	0.96	1.0
Compound_246	COc1ccc(cc1)CNc1ccc(c2c1non2)N(=O)=O	0.27	0.0
Compound_247	Cc1ccc(c(c1C)C(C)C)C	0.96	1.0
Compound_248	CCOC(=O)C1CC(CN1)O	0.03	0.0
Compound_249	NCCC1=CCCCC1	0.19	0.0
Compound_250	CCOC(=O)C(c1ccccc1)(C(=O)OCC)C	0.82	1.0
Compound_251	OCCCCCCCCCCC=CCC	0.93	1.0
Compound_252	COc1ccc2c(c1Br)cccc2	1.0	1.0
Compound_253	Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl	0.96	1.0
Compound_254	Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_255	CCOC(=O)CC(=O)CC(C)C	0.69	1.0
Compound_256	NCCNCCNCCNCCNCCO	0.4	0.0
Compound_257	COC(=O)c1ccccc1CCl	0.98	1.0
Compound_258	ClCc1ccc(cc1)C(=O)OC	0.98	1.0
Compound_259	CCC(C=C)(C)C	0.96	1.0
Compound_260	Clc1ccc(cc1C(=O)c1ccccc1)N(=O)=O	0.97	1.0
Compound_261	Cc1nc2ccccc2c(=O)n1c1ccccc1Cl	0.02	0.0
Compound_262	CNCCN(CCN)C	0.22	0.0
Compound_263	CC(=O)c1cccc(c1)OCc1ccccc1	0.99	1.0
Compound_264	O=C(ON1C(=O)CCC1=O)CCc1ccc(cc1)O	0.33	0.0
Compound_265	BrCCCC1CCCCC1	0.88	1.0
Compound_266	Cc1ccccc1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.78	1.0
Compound_267	CCOC(=O)[C@H](CS)N	0.24	0.0
Compound_268	NC(=O)c1cc(c(cc1N)Cl)S(=O)(=O)N	0.05	0.0
Compound_269	O=N1=N(=O)C(C)(C)C2CCC1(C)CC2	0.3	0.0
Compound_270	O=C=Nc1ccc(c(c1)Cl)C(C)C	0.75	1.0
Compound_271	CCOC(=O)C(=CNc1cccc(c1)Cl)C(=O)OCC	0.29	0.0
Compound_272	CCCCOc1ccc(cc1)CC(=O)N	0.08	0.0
Compound_273	O=C1Nc2c(C1)cc(cc2)O	0.16	0.0
Compound_274	ClCOCC(C)C	0.96	1.0
Compound_275	O=C(c1ccccc1)c1cc(Cl)c(c(c1)Cl)O	0.99	1.0
Compound_276	NC(=Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)oc(=O)cc2C)N	0.17	0.0
Compound_277	CCN(c1ccc(cc1)C=C1C(=O)c2c(C1=O)cccc2)CC	0.54	1.0
Compound_278	Fc1ccccc1C(=O)c1ccccc1F	0.97	1.0
Compound_279	OC(=O)C1=C(C)c2c(C1)cccc2	0.2	0.0
Compound_280	O=Cc1cccc(c1)OC(=O)C	0.97	1.0
Compound_281	CC(N(C(C)C)C(C)C)C	0.08	0.0
Compound_282	CCc1cccc(c1)C=O	0.98	1.0
Compound_283	CCN1C(=S)SC(=CN2CCCCC2)C1=O	0.02	0.0
Compound_284	CCOC(=O)c1cc(C)ccc1O	0.97	1.0
Compound_285	Cc1c(CC(=O)O)sc(=S)[nH]1	0.19	0.0
Compound_286	COCCCNCc1cc(OC)c(c(c1)OC)OC	0.09	0.0
Compound_287	Oc1cc(Cl)c(cc1O)Cl	0.98	1.0
Compound_288	COC(=O)[C@H](C(S)(C)C)N	0.08	0.0
Compound_289	Brc1cnc(c(c1)C)N	0.9	1.0
Compound_290	Cc1ccncc1N	0.74	1.0
Compound_291	Cc1ccc(c(n1)C)N	0.73	1.0
Compound_292	O=C1CC(=NN1c1c(Cl)cc(cc1Cl)Cl)Nc1ccc(cc1)N(=O)=O	0.14	0.0
Compound_293	S=c1[nH]c(=O)c2c([nH]1)ccc(c2)C(=O)O	0.08	0.0
Compound_294	S=c1[nH]c2ccccc2c(=O)n1c1ccc(cc1)S(=O)(=O)O	0.32	0.0
Compound_295	C=CCN1C(=S)S/C(=c\2/ccccn2C)/C1=O	0.05	0.0
Compound_296	BrCc1ccccc1Br	0.9	1.0
Compound_297	O=C(c1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)Oc1cccc2c1nccc2	0.35	0.0
Compound_298	CC(c1ccc(cc1)c1ccccc1)(O)C	0.99	1.0
Compound_299	Cn1c(c2ccccc2)c(c2c1cccc2)N=Nc1nccs1	0.31	0.0
Compound_300	NCCNCC(C)C	0.36	0.0
Compound_301	CCC(=Cc1ccccc1)C(=O)C	0.89	1.0
Compound_302	Ic1cccs1	0.97	1.0
Compound_303	COc1ccc(cc1C(=O)[O-])Cl	0.92	1.0
Compound_304	c1ccc(cc1)c1ccncn1	0.98	1.0
Compound_305	C=CCCCCCCCCC(O)(C)C	0.55	1.0
Compound_306	Clc1c(Oc2ccccc2)c(N)c2c(c1O)C(=O)c1c(C2=O)cccc1	0.9	1.0
Compound_307	COc1ccc(c(n1)Cl)N	0.84	1.0
Compound_308	O=C(NC1CC(C)(C)NC(C1)(C)C)NC1CC(C)(C)NC(C1)(C)C	0.06	0.0
Compound_309	CCNCCC(=O)OC	0.55	1.0
Compound_310	COC(=O)c1cc(Cl)cc(c1Cl)N(=O)=O	0.88	1.0
Compound_311	C1Cc2c(C1)cc1c(n2)CCC1	0.71	1.0
Compound_312	Cc1cc2ccc3c4c2c(c1)ccc4ccc3	1.0	1.0
Compound_313	Cc1cccc(c1O)C(=O)OCCO	0.34	0.0
Compound_314	OC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1	0.28	0.0
Compound_315	OC(=O)c1cn(C)c2c(c1=O)c1COCOc1cc2	0.03	0.0
Compound_316	C=CC(=O)Nc1ccc(cc1)O	0.93	1.0
Compound_317	CCN(c1ccc(c(c1)C)N=Nc1ccc(c2c1cccc2)N=Nc1ccc(cc1)N(=O)=O)CC	0.91	1.0
Compound_318	COc1c(c2ccccc2)c(=O)c2c3c1ccc1c3c(cc2)oc2c1cccc2	0.98	1.0
Compound_319	CCC(C#N)(CC)O	0.88	1.0
Compound_320	COc1c(c2ccccc2)c(=O)c2c3c1ccc1c3c(cc2)c2c(o1)cccc2	0.98	1.0
Compound_321	C=CC(OCC=C(C)C)(C)C	0.62	1.0
Compound_322	O=CN(CCC#N)CCC#N	0.54	1.0
Compound_323	CC(=C1C=Cc2c1cccc2)C	0.93	1.0
Compound_324	O=C1OCC(=C1)c1ccc2c(c1)c(C)c(o2)C(=O)C	0.68	1.0
Compound_325	COC(=N)CCCCCCC(=N)OC	0.12	0.0
Compound_326	C=CC(=O)Oc1cccc2c1nccc2	0.97	1.0
Compound_327	CCCCCCCC#C	0.99	1.0
Compound_328	CN(c1cccc2c1cccc2S(=O)(=O)F)C	0.99	1.0
Compound_329	COc1ccc2c(c1)ccc(c2)C=O	0.99	1.0
Compound_330	CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC=C1C2CCC2=CC(=O)CCC12C	0.3	0.0
Compound_331	CC(=C)C(=O)OCc1ccco1	0.75	1.0
Compound_332	COC(=O)CCCCCCC1=CCCC1=O	0.84	1.0
Compound_333	COc1ccc(cc1C(=O)O)S(=O)(=O)O	0.21	0.0
Compound_334	Cc1cc(c(c(c1C)Cc1c(C)c(C)cc(c1O)C(C)(C)C)O)C(C)(C)C	0.98	1.0
Compound_335	O=C1c2c(cccc2C(=O)c2c1cccc2N)Nc1cccc2c1C(=O)c1c(C2=O)c(N)ccc1	0.71	1.0
Compound_336	OC(=O)CCCNC(=O)c1cccnc1	0.0	0.0
Compound_337	CCCCCCCCCCCCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.96	1.0
Compound_338	O=C(C(=O)c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.87	1.0
Compound_339	O=C(C(=O)c1ccc(cc1)C)c1ccc(cc1)C	0.65	1.0
Compound_340	CCC(Cc1ccccc1)(CC)O	0.79	1.0
Compound_341	OCC(C(C(C(C(=Cc1ccccc1)O)O)O)O)O	0.55	1.0
Compound_342	[O-]C(=O)[C@@H]1CSC[NH2+]1	0.11	0.0
Compound_343	O=C(OCc1ccccc1)OCc1ccccc1	0.93	1.0
Compound_344	Brc1ccc(c(c1)N(=O)=O)Br	0.9	1.0
Compound_345	Cc1cc(N(=O)=O)c(cc1N)C	0.98	1.0
Compound_346	CCCCCCCCCCCCCCCCCC(=O)OCCCCCC	0.95	1.0
Compound_347	CCOc1ccc(cc1)N=C=S	0.95	1.0
Compound_348	N#CC(=Cc1ccc(cc1C)N(CCSc1nc2c(s1)cccc2)CC)C#N	0.24	0.0
Compound_349	CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC	0.62	1.0
Compound_350	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)c1ccccc1OC(=O)C)C)CCC[C@@H](CCCC(C)C)C	0.79	1.0
Compound_351	S=C(N(C)C)N=C(N(C)C)N(C)C	0.42	0.0
Compound_352	CC(c1ccccc1)(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C	1.0	1.0
Compound_353	OC(=O)Cc1ccccc1Oc1ccc(cc1Cl)Cl	0.83	1.0
Compound_354	ClCCCNc1cc(=O)n(c(=O)n1C)C	0.02	0.0
Compound_355	N#Cc1cc(Cl)ccc1N(=O)=O	0.94	1.0
Compound_356	N#Cc1ccc(cc1N(=O)=O)Cl	0.94	1.0
Compound_357	Brc1ccc(cc1)S(=O)(=O)C	0.98	1.0
Compound_358	c1cnc(nc1)c1ncccn1	0.75	1.0
Compound_359	ClCCCCCCI	0.99	1.0
Compound_360	O=C(c1cccnc1)Oc1cc(cc(c1)OC(=O)c1cccnc1)OC(=O)c1cccnc1	0.64	1.0
Compound_361	CC(=O)Nc1cc(c(cc1C)C)S(=O)(=O)Cl	0.82	1.0
Compound_362	O=C(c1cccnc1)Oc1ccccc1	0.76	1.0
Compound_363	CCCC=CCC1CCCC1O	0.89	1.0
Compound_364	N#CCc1c(C)cc(cc1C)C	0.92	1.0
Compound_365	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC	0.95	1.0
Compound_366	COC(=O)C(c1ccccc1)c1ccccc1	0.92	1.0
Compound_367	c1ccc(cc1)c1c([nH]c2c1cccc2)c1ccccc1	0.97	1.0
Compound_368	COc1ccc2c(c1)cc(cc2)OC	0.99	1.0
Compound_369	Ic1c[nH]nc1	0.95	1.0
Compound_370	O=N(=O)c1cccc2c1CCC2	0.94	1.0
Compound_371	Clc1ccccc1C(=O)c1ccc(cc1)c1ccccc1	0.98	1.0
Compound_372	NNc1ccc(cc1)OC	0.91	1.0
Compound_373	Clc1ccc(c(c1Cl)Cl)S(=O)(=O)Cl	0.99	1.0
Compound_374	CSc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.94	1.0
Compound_375	ClC(=O)OCCOc1ccccc1	0.84	1.0
Compound_376	OCCOc1ccc(cc1)Br	0.85	1.0
Compound_377	O=C1CCCN1CCCCCCN1CCCC1=O	0.1	0.0
Compound_378	Cc1ccnc(c1)c1ccccc1	0.99	1.0
Compound_379	Cc1ccc(o1)CCC=O	0.63	1.0
Compound_380	O=C1C=CC(=O)N1c1cc(N(=O)=O)c(c(c1)N(=O)=O)N(C)C	0.13	0.0
Compound_381	O=C(N(c1c(=O)n(n(c1C)C)c1ccccc1)C)c1cccnc1	0.04	0.0
Compound_382	CCc1ccc(cc1)NC(=O)N	0.86	1.0
Compound_383	O=C(CC(C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1	0.01	0.0
Compound_384	N1CCN(CC1)c1ccccn1	0.01	0.0
Compound_385	ClN1C(=O)c2c(C1=O)cccc2	0.91	1.0
Compound_386	CCCCCCCCCCCCOC	0.97	1.0
Compound_387	CN(CCOC(=O)C1CCC(=O)N1)C	0.04	0.0
Compound_388	O=Cc1ccc(c(c1)Br)OC	0.99	1.0
Compound_389	BrCc1cscc1	0.99	1.0
Compound_390	N#Cc1cnc2c(c1)cccc2	0.97	1.0
Compound_391	O=C(c1cc(oc1C)C)NC1CCCCC1	0.05	0.0
Compound_392	C=CN1C(=O)c2c(C1=O)cccc2	0.38	0.0
Compound_393	OC(=O)c1ccccc1Nc1ccncc1	0.05	0.0
Compound_394	COCC(Cl)Cl	0.94	1.0
Compound_395	ClCCC(C(Cl)Cl)(Cl)Cl	0.97	1.0
Compound_396	CN(c1c(C)cc(c(c1C(C)(C)C)O)C(C)(C)C)C	0.95	1.0
Compound_397	CCCC/C=C(/CCC)\C=O	0.45	0.0
Compound_398	NCCCN1CCNCC1	0.05	0.0
Compound_399	ClC(Oc1ccccc1)(Cl)Cl	0.98	1.0
Compound_400	Cc1ccc(cc1)OP(=O)(Oc1ccc(cc1)C)Oc1ccccc1	0.98	1.0
Compound_401	CC(C(=O)c1ccc(cc1)O)C	1.0	1.0
Compound_402	O=C1c2cc(ccc2c2c1cc(cc2)C(=O)CCCN1CCCCC1)C(=O)CCCN1CCCCC1	0.1	0.0
Compound_403	CCN1CCN(CC1)N	0.06	0.0
Compound_404	N#CCc1ccc(c(c1)Cl)OC(C)C	0.95	1.0
Compound_405	O=C(c1ccc2c(c1)Cc1c2ccc(c1)C(=O)CCCN1CCCCC1)CCCN1CCCCC1	0.05	0.0
Compound_406	CCC(SSC(CC)(C)C)(C)C	0.95	1.0
Compound_407	ClP(=S)(c1ccccc1)Cl	0.98	1.0
Compound_408	O=N(=O)c1cccc(c1)S(=O)(=O)F	0.96	1.0
Compound_409	Clc1ccc(c(c1)S(=O)(=O)Cl)C	1.0	1.0
Compound_410	CCOc1ccc(cc1NC(=O)C(=O)Nc1ccc(cc1CC)C(C)(C)C)C(C)(C)C	0.16	0.0
Compound_411	CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C	0.16	0.0
Compound_412	O=C=NC1CC1c1ccccc1	0.1	0.0
Compound_413	O=C(OCC(N(=O)=O)(N(=O)=O)F)CCCCC(=O)OCC(N(=O)=O)(N(=O)=O)F	0.72	1.0
Compound_414	CCCC(=O)c1ccccc1C	0.88	1.0
Compound_415	OOC(=O)CCC(=O)O	0.05	0.0
Compound_416	CCCCCCCCCCCc1ncc([nH]1)C	0.18	0.0
Compound_417	O=C1CCC2(O1)CCC(=O)O2	0.25	0.0
Compound_418	CN(CCC(=O)c1ccccc1)C	0.03	0.0
Compound_419	CC(=O)Oc1cccc(c1)Br	0.99	1.0
Compound_420	CC(=O)CCc1cccc2c1cccc2	0.89	1.0
Compound_421	COc1cccc(c1)C(=O)CCN(C)C	0.01	0.0
Compound_422	BrC1CCC(CC1)Br	0.94	1.0
Compound_423	CCCCCCCCCCCCCCCCCBr	0.99	1.0
Compound_424	ClC(C1(O)CCCCC1)(Cl)Cl	0.67	1.0
Compound_425	Brc1ccc(cn1)C	0.99	1.0
Compound_426	CCOC(=O)c1cc(Cl)ccc1Cl	0.97	1.0
Compound_427	COC(=O)c1ccc(cc1Cl)Cl	0.97	1.0
Compound_428	Cc1ccccc1OOc1ccccc1C	0.84	1.0
Compound_429	CSCC#N	0.89	1.0
Compound_430	CCOC(=O)C1(Br)CCC1	0.96	1.0
Compound_431	Nc1cc(C)nc(c1)C	0.89	1.0
Compound_432	OCC(=C)CO	0.76	1.0
Compound_433	O=CC1CC(C)C=CC1C	0.75	1.0
Compound_434	CCCCC=CCCCCCCCCO	0.97	1.0
Compound_435	O=CCCC#N	0.95	1.0
Compound_436	CCCCCC1OCCO1	0.9	1.0
Compound_437	CCCCCNCCO	0.93	1.0
Compound_438	CCCCCCNC	0.95	1.0
Compound_439	CNCC#C	0.63	1.0
Compound_440	COc1ccc(cc1)C1=CC(=O)OC1	0.87	1.0
Compound_441	BrCc1cc(C)c(cc1C)CBr	0.87	1.0
Compound_442	BrCc1c(C)c(C)c(c(c1C)C)CBr	0.79	1.0
Compound_443	O=C(c1ccccc1O)CCc1ccccc1	0.98	1.0
Compound_444	c1ccc(cc1)c1nnc(nc1c1ccccc1)c1ccnc(c1)c1nnc(c(n1)c1ccccc1)c1ccccc1	0.51	1.0
Compound_445	CCC(c1ccncc1)CC	0.9	1.0
Compound_446	CCCCCCCCCCCCCCCCCCCCCC(NC(=O)c1cc(Cl)c2c(c1O)cccc2)(CC)CC	0.24	0.0
Compound_447	CCCCCCCCCCCCCCCCCCCCCC(CC)(CC)O	0.81	1.0
Compound_448	ClCS(=O)(=O)Cl	0.98	1.0
Compound_449	OC1CCN(CC1)CCc1ccccc1	0.01	0.0
Compound_450	CCN1CCC(CC1)O	0.15	0.0
Compound_451	NS(=O)(=O)c1ccc2c(c1)CCC2	0.02	0.0
Compound_452	CCCCCC/C(=C/C(=O)O)/C	0.55	1.0
Compound_453	NCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_454	NC(=O)NS(=O)(=O)c1ccccc1	0.09	0.0
Compound_455	C=CCOC(OCC=C)(C)C	0.82	1.0
Compound_456	CCOC(=O)CC(=O)C(F)F	0.95	1.0
Compound_457	COc1ccc2c(c1)oc(=O)cc2CBr	0.94	1.0
Compound_458	O=CCCCCCCCCC/C=C/CC	0.96	1.0
Compound_459	COc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1	0.94	1.0
Compound_460	C=CCCC(C)C	0.56	1.0
Compound_461	C=CCC1CCCC1	0.97	1.0
Compound_462	O=c1nc[nH]c(c1)C	0.18	0.0
Compound_463	N#CCCc1cc(OC)c(cc1Br)OC	0.78	1.0
Compound_464	O=C(NC(C(=O)O)CCCN=C(N)N)CNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccc(cc1)N=Nc1ccccc1	0.04	0.0
Compound_465	CCOc1cc(Cl)c(cc1N)OCC	0.87	1.0
Compound_466	[O-]C(=O)CC(c1ccc(cc1)Cl)CC(=O)[O-]	0.9	1.0
Compound_467	OCCOC(=O)CCl	0.93	1.0
Compound_468	CCCCCCOc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.81	1.0
Compound_469	O=C1CCSc2c1cccc2	0.83	1.0
Compound_470	Nc1ccnn1C1CCCCC1	0.08	0.0
Compound_471	Nc1ccnn1Cc1ccccc1	0.18	0.0
Compound_472	OCCCCCCCCCCC=C	0.94	1.0
Compound_473	[NH3+]CCC[NH+]1CCCCC1	0.04	0.0
Compound_474	CCCCN(CCCC)CCN	0.55	1.0
Compound_475	COc1cc(N)c(cc1C(=O)O)Br	0.51	1.0
Compound_476	NCCCCN(C)C	0.47	0.0
Compound_477	CCN(c1nc(SNC2CCCCC2)nc(n1)SNC1CCCCC1)CC	0.17	0.0
Compound_478	CCN(c1nc(SNC(C)(C)C)nc(n1)SNC(C)(C)C)CC	0.37	0.0
Compound_479	CCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCCCC	0.65	1.0
Compound_480	C=CC(=O)OCCc1ccccc1	0.99	1.0
Compound_481	OC(=O)CCN=C(N)N	0.05	0.0
Compound_482	CCCCCCCCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.65	1.0
Compound_483	CCCCCCCCCCCCCCCCCCN(C(=S)SSC(=S)N(C(C)C)CCCCCCCCCCCCCCCCCC)C(C)C	0.9	1.0
Compound_484	CCOc1ccc(cc1OC)C(=O)O	0.79	1.0
Compound_485	COc1cc(ccc1OC)C(=O)Cl	0.93	1.0
Compound_486	COC(=O)C(=C)NC(=O)C	0.48	0.0
Compound_487	COC(=O)C(C(=O)OC)(CC=C)CC=C	0.71	1.0
Compound_488	NC(=O)COc1ccccc1Cl	0.13	0.0
Compound_489	NC(=O)COc1ccc2c(c1)cccc2	0.16	0.0
Compound_490	O=CCCCCCC(=O)OC	0.85	1.0
Compound_491	CCCCCCOCCOP(=O)(OCCOCCCCCC)O	0.95	1.0
Compound_492	CCCC(=O)NN	0.85	1.0
Compound_493	ClC(=O)c1cc(O)c(c(c1)O)O	0.93	1.0
Compound_494	CN(CCCNc1ccccn1)C	0.03	0.0
Compound_495	Oc1cc(cc2c1c(N)ccc2)S(=O)(=O)O	0.98	1.0
Compound_496	CC(n1c(=O)[nH][nH]c1=O)(C)C	0.24	0.0
Compound_497	O=C(C(=C)C)OCCSCCOC(=O)C(=C)C	0.82	1.0
Compound_498	C/C=C/C=C/C(=O)OCCc1ccccc1	0.97	1.0
Compound_499	O=C(C1CCC(=O)N1)OC(C)(C)C	0.02	0.0
Compound_500	N#CNC(=O)CCCCC(=O)NC#N	0.11	0.0
Compound_501	OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1cc(Cl)c(cc1C)Cl	0.08	0.0
Compound_502	CC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1cc(Cl)c(cc1C)Cl	0.11	0.0
Compound_503	C=CS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1cc(Cl)c(cc1C)Cl	0.29	0.0
Compound_504	CN(CCOCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1cc(Cl)c(cc1C)Cl)C	0.09	0.0
Compound_505	N#CCc1ccc(cc1)N	0.95	1.0
Compound_506	CC(NNC(=O)COc1ccc(cc1)Cl)C	0.05	0.0
Compound_507	OCOCOCc1ccccc1	0.93	1.0
Compound_508	OCOCOCOCc1ccccc1	0.92	1.0
Compound_509	[O-]C(=O)CCC(=O)OCC(C(c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.09	0.0
Compound_510	CC(=O)NCCc1ccc(cc1)S(=O)(=O)Cl	0.15	0.0
Compound_511	O=CCC1CC(C)C(O)C=CC=CCC(OC(=O)CC(C(C1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)O)OC(=O)CC)OC)OC(=O)CC)C	0.02	0.0
Compound_512	N#[N+]c1ccc(cc1C)N=Nc1ccccc1C	0.91	1.0
Compound_513	CCN(c1ccccc1O)CC	0.37	0.0
Compound_514	CCN(c1ccc(cc1)S(=O)(=O)O)CC	0.7	1.0
Compound_515	Brc1cnc(c(c1)Br)N	0.88	1.0
Compound_516	COC(=O)C1=C(O)c2c(S(=O)(=O)N1)cccc2	0.02	0.0
Compound_517	COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C	0.16	0.0
Compound_518	O=C1OCC(C)(C)COC(=O)c2c1cccc2	0.7	1.0
Compound_519	NCCCCNCCN	0.13	0.0
Compound_520	CCOC(=O)N(CC)CC	0.89	1.0
Compound_521	CCOC(=O)Cc1cccc(c1)OC	0.97	1.0
Compound_522	Oc1cc(O)c(c(c1)O)C(=O)c1ccccc1	1.0	1.0
Compound_523	C=CN=C=O	0.52	1.0
Compound_524	COC1(NC(=O)Cc2cccs2)C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C	0.0	0.0
Compound_525	CCCCCCCCCCCCCCCCCC(=O)NCCCN	0.35	0.0
Compound_526	ClCCC(OCC)OCC	0.98	1.0
Compound_527	CCCCCCCCCCCC(=O)OCC12COCN2COC1	0.52	1.0
Compound_528	NC(=O)Oc1ccccc1O	0.27	0.0
Compound_529	Cn1c(cc2c1cccc2)c1ccccc1	0.67	1.0
Compound_530	c1cc(nc(c1)c1ccccc1)c1ccccc1	0.99	1.0
Compound_531	CCCCCCCCCCCCCCSCCCCCCCCCCCCCC	0.98	1.0
Compound_532	CCNC(=O)OC(C)C	0.32	0.0
Compound_533	C(Sc1ccccc1)Sc1ccccc1	0.96	1.0
Compound_534	COc1cc(cc(c1OC)OC)C(=S)N1CCOCC1	0.57	1.0
Compound_535	[O-]C(=O)c1cccnc1Oc1ccccc1	0.73	1.0
Compound_536	CCN(C1=C[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)ccc(c1)N(CC)CC)CC	0.27	0.0
Compound_537	O=C(Nc1ccc(cc1)S(=O)(=O)N)CCC(=O)O	0.08	0.0
Compound_538	CNc1nc(nc(n1)Nc1ccccc1)Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(NC)nc(n1)Nc1ccccc1	0.84	1.0
Compound_539	COCCOCCC#N	0.89	1.0
Compound_540	CC(CC(O)(C)C)OC(C(Cl)(Cl)Cl)O	0.73	1.0
Compound_541	CCCC(c1cc(c(cc1C)O)C(C)(C)C)(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C	0.98	1.0
Compound_542	COC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CCOC(=O)OC	0.63	1.0
Compound_543	O=Nc1ccc(c2c1cccn2)O	0.53	1.0
Compound_544	ClC(=O)c1ccc(c(c1)C)N(=O)=O	0.87	1.0
Compound_545	O=C1C=CC(=C(c2ccc(c(c2)C)O)c2ccc(cc2)O)C=C1	0.99	1.0
Compound_546	Cc1ccc(c(n1)Cl)O	0.98	1.0
Compound_547	OCCCc1c[nH]c2c1cccc2	0.15	0.0
Compound_548	O=C1CC(C)(C)C(=O)C(=C1O)C	0.21	0.0
Compound_549	OC1Cc2c(CC1O)cccc2O	0.92	1.0
Compound_550	N#Cc1ccc(cc1)NC(=O)C	0.92	1.0
Compound_551	ClCCOS(=O)(=O)C	0.77	1.0
Compound_552	CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.72	1.0
Compound_553	CCCNCCCCCCC(C)C	0.84	1.0
Compound_554	CN(CCOC(c1ccccc1)(c1ccccc1)C)C	0.03	0.0
Compound_555	Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CC1CC1	0.11	0.0
Compound_556	COC(=O)C(Cc1ccccc1)NC(=O)CC(C(=O)O)NC(=O)OCc1ccccc1	0.02	0.0
Compound_557	ICOc1ccccc1	0.99	1.0
Compound_558	C=COC(=O)C(C(F)(F)F)(F)F	0.97	1.0
Compound_559	CCCCCCCCc1ccc(cc1)C(=O)O	0.73	1.0
Compound_560	CCC1(CC)C(=O)NC(=O)N(C1=O)c1ccccc1	0.17	0.0
Compound_561	CC(=O)C1=CCC(=CC1)C(=O)C	0.35	0.0
Compound_562	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)cccc2)CC	0.2	0.0
Compound_563	CCN(c1ccc(cc1)/C=C/1\SC(=S)NC1=O)CC	0.22	0.0
Compound_564	CC(c1ccc(cc1)I)(C)C	0.99	1.0
Compound_565	NC(=O)Cc1nc2c(o1)ccc(c2)C	0.01	0.0
Compound_566	COc1c(OC)c(OC)cc2c1nc(Cl)nc2N	0.57	1.0
Compound_567	CCN1C(=S)OC(=CC=C2SCCN2C)C1=O	0.15	0.0
Compound_568	CCCCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12	0.6	1.0
Compound_569	O=C1c2ccccc2S(=O)(=O)N1Br	0.9	1.0
Compound_570	COC(=O)c1ccc(cc1)OC(C)C	0.96	1.0
Compound_571	O=C(C(=C)C)OCCn1c(=O)n(CCOC(=O)C(=C)C)c(=O)n(c1=O)CCOC(=O)C(=C)C	0.03	0.0
Compound_572	COc1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.87	1.0
Compound_573	Cc1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.93	1.0
Compound_574	Cc1cccc(c1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.9	1.0
Compound_575	O=C1c2c(Nc3ccccc3)c(O)cc(c2C(=O)c2c1cccc2)Nc1ccccc1	0.73	1.0
Compound_576	ClC(c1nc2c([nH]1)cccc2)(Cl)Cl	0.81	1.0
Compound_577	Clc1ccc2c(c1)[nH]c(n2)C(Cl)(Cl)Cl	0.83	1.0
Compound_578	CCCC(C(=O)OCC)NC(=O)C(NC(=O)C(C(c1ccccc1)N(CCCl)CCCl)N)CCCN=C(NN(=O)=O)N	0.27	0.0
Compound_579	C#CCC1(CCCCC1)OC(=O)N	0.31	0.0
Compound_580	CC(CCCOC(=O)C(C)C)C	0.88	1.0
Compound_581	Nc1cccc(c1)Oc1ccccc1	0.98	1.0
Compound_582	CN(CP(=O)(O)O)C	0.41	0.0
Compound_583	COCC(O)(C)C	0.68	1.0
Compound_584	CCCCOCC(O)(C)C	0.67	1.0
Compound_585	Brc1cccc2c1C(=O)c1cc(Cl)c3c4c1c2cc1c4c2c(c3)c3ccccc3C(=O)c2cc1Cl	1.0	1.0
Compound_586	Nc1ccc(cc1O)S(=O)(=O)N	0.1	0.0
Compound_587	OC(=O)Cc1ccc(cc1)C1CCCCC1	0.11	0.0
Compound_588	Clc1cccc(c1Nc1ccccc1)N(=O)=O	0.8	1.0
Compound_589	O=C(c1ccccc1)OCC1OC(CC1OC(=O)c1ccccc1)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_590	OCCN(c1ccc(cc1)N=O)CCO	0.18	0.0
Compound_591	O=CCCCCCC(=O)O	0.27	0.0
Compound_592	Oc1ccc(cc1)C(=O)c1cccnc1	0.96	1.0
Compound_593	CCN1C=C[NH+](C1)C	0.09	0.0
Compound_594	CCCCCCC(=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	0.1	0.0
Compound_595	FC(=O)C(=O)F	0.79	1.0
Compound_596	Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(N)ccc1	0.69	1.0
Compound_597	Nc1ccc(c(c1)I)C	0.91	1.0
Compound_598	CCOc1ccc(c(c1)NCC)OCC	0.54	1.0
Compound_599	CCOc1ccc(c(c1)N(CC)CC)OCC	0.62	1.0
Compound_600	CC(c1ccc(c(c1)O)C(C)C)C	0.99	1.0
Compound_601	O=N(=O)c1cc(SSc2ccc(c(c2)N(=O)=O)Cl)ccc1Cl	0.94	1.0
Compound_602	S=C=Nc1cc(OC)c(c(c1)OC)OC	0.89	1.0
Compound_603	O=N(=O)c1ccc2c(c1N)cccn2	0.92	1.0
Compound_604	COc1ccc2c(c1)C(C)(C)C(=C)N2C	0.69	1.0
Compound_605	CCn1/c(=C/C(=O)c2ccccc2)/sc2c1c1ccccc1cc2	0.5	0.0
Compound_606	OCc1ccc(cc1)c1ccccc1	0.7	1.0
Compound_607	Cc1cc(O)c(cc1c1cc(O)c(cc1C)O)O	0.99	1.0
Compound_608	OC1CC2CC(C1C)C2(C)C	0.6	1.0
Compound_609	COP(=S)(Oc1ccc(cc1N(=O)=O)C)NC(C)C	0.98	1.0
Compound_610	OCCCCCC(=O)NCCCCCCNC(=O)CCCCCO	0.06	0.0
Compound_611	ONC(=O)OC(C)(C)C	0.32	0.0
Compound_612	O=C(OC(C)(C)C)NOS(=O)(=O)c1c(C)cc(cc1C)C	0.86	1.0
Compound_613	ClC(=O)Oc1ccc(c(c1)C)C	0.99	1.0
Compound_614	ClC(=O)Oc1cc(C)cc(c1)C	0.99	1.0
Compound_615	O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C	0.05	0.0
Compound_616	Nc1cccc2c1c(Cl)ccc2Cl	0.99	1.0
Compound_617	CC(c1ccc2c(c1)C(C)(C)CC2)(C)C	0.8	1.0
Compound_618	Cc1c(C)c(Br)c(c(c1Br)Br)Br	0.98	1.0
Compound_619	COc1cc(C)c(cc1N(=O)=O)N(=O)=O	0.92	1.0
Compound_620	CN1CCC(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O	0.0	0.0
Compound_621	COc1ccc2c(c1)[nH]cc2CC[NH3+]	0.13	0.0
Compound_622	CCCCCCCCCCCCNP(=O)(N(C)C)N(C)C	0.57	1.0
Compound_623	CC[NH+]1CCC(=O)CC1	0.28	0.0
Compound_624	O=C1CCN(CC1)Cc1ccccc1	0.04	0.0
Compound_625	O=C1OC(=O)C=C1c1ccccc1	0.91	1.0
Compound_626	c1ccc2c(c1)c(Cc1ccccc1)c1c(c2Cc2ccccc2)cccc1	1.0	1.0
Compound_627	CC(=O)Nc1ccc(cc1)OCCOCCOc1ccc(cc1)NC(=O)C	0.07	0.0
Compound_628	NNc1ccc(nn1)C(=O)N	0.42	0.0
Compound_629	Clc1sc(c(c1)C(=O)C)Cl	0.97	1.0
Compound_630	CCOC(CN1CCCCC1)OCC	0.49	0.0
Compound_631	OCC1=CCN(CC1)C	0.21	0.0
Compound_632	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O	0.01	0.0
Compound_633	O=C(N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccccc1)OCc1ccccc1	0.01	0.0
Compound_634	CCOc1cc(N=Nc2ccc(cc2N(=O)=O)N(=O)=O)c(cc1N(CCOC(=O)C)CCOC(=O)C)NC(=O)C	0.35	0.0
Compound_635	NNC(=O)c1ccc(cc1)C	0.87	1.0
Compound_636	Cc1ccc(cc1)C(=O)c1ccccc1N	0.91	1.0
Compound_637	O=Cc1ccc(cc1)OC(=O)C(=C)C	0.93	1.0
Compound_638	SCCC(=O)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(c1=O)CCOC(=O)CCS	0.01	0.0
Compound_639	COc1cc2c(cc1O)CC[n+]1c2cc2ccc(c(c2c1)OC)OC	0.02	0.0
Compound_640	COCCCCl	0.8	1.0
Compound_641	Clc1ccc2c(c1)sc(n2)Cl	0.99	1.0
Compound_642	Clc1nc2c(s1)cccc2Cl	0.99	1.0
Compound_643	Brc1sc2c(n1)c(Cl)ccc2	1.0	1.0
Compound_644	NC(=O)NCc1cccnc1	0.35	0.0
Compound_645	OCCCCOC(=O)COc1ccc(cc1Cl)Cl	0.43	0.0
Compound_646	CCOC(=O)CC(=O)Cl	0.87	1.0
Compound_647	BrCCC(OC)OC	0.96	1.0
Compound_648	COc1ccc(cc1)C1(CCCCC1)C#N	0.93	1.0
Compound_649	N#CCc1ccccc1NC(=O)C	0.69	1.0
Compound_650	N#CCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.78	1.0
Compound_651	O=C(c1cc(Cl)c2c(c1O)cccc2)Oc1ccccc1	0.97	1.0
Compound_652	N#CCN(c1ccccc1)Cc1ccccc1	0.55	1.0
Compound_653	CN1CCC(CC1)(C#N)c1ccccc1	0.07	0.0
Compound_654	O=CC12CCC(c3c1cccc3)c1c2cccc1	0.9	1.0
Compound_655	CCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.82	1.0
Compound_656	O=C1C=CC(=O)C=C1c1ccccc1	0.99	1.0
Compound_657	N#CC(C#N)(C#N)N	0.54	1.0
Compound_658	BrC(c1cccc(c1)C(Br)Br)Br	0.99	1.0
Compound_659	CC(=C)C(=O)Nc1ccc2c(c1)nn(n2)c1ccccc1O	0.13	0.0
Compound_660	C=Cc1c(Br)cc(cc1Br)Br	0.99	1.0
Compound_661	COCCOC(=O)CCNc1cc(ccc1OC)NC(=O)C	0.05	0.0
Compound_662	CCCCCCCCCCCCCCCCNCCC#N	0.88	1.0
Compound_663	CCCCCCCNC	0.95	1.0
Compound_664	CCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCC	0.8	1.0
Compound_665	CCCCCCOC(=O)CCCC(=O)OCCCCCC	0.86	1.0
Compound_666	Cc1ccc(cn1)C(=O)C	0.86	1.0
Compound_667	OC(=O)Cc1csc(=S)[nH]1	0.19	0.0
Compound_668	OCCOCCOCCOCCOc1ccccc1	0.91	1.0
Compound_669	NCCNCCNC(=O)O	0.2	0.0
Compound_670	OCC1CCCC1	0.95	1.0
Compound_671	Brc1ccc(c(c1)N)Br	0.98	1.0
Compound_672	CCC(C(=O)[O-])(CC)O	0.21	0.0
Compound_673	C=CCC1(O)CCCC1	0.58	1.0
Compound_674	COc1ccc(c(c1)Cl)Cl	0.99	1.0
Compound_675	CCCCOc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.83	1.0
Compound_676	Nc1nc([nH]n1)C(=O)O	0.14	0.0
Compound_677	COC(=O)c1nc(n[nH]1)N	0.13	0.0
Compound_678	O=C(c1ccccc1O)Nc1ncn[nH]1	0.29	0.0
Compound_679	[NH3+]CCSCc1ccco1	0.09	0.0
Compound_680	CCCCN(CCCCl)CCCC	0.68	1.0
Compound_681	N#[N+]c1ccc(c(c1)C)N1CCCC1	0.29	0.0
Compound_682	C=C1N(C)c2c(C1(C)C)cc(cc2)N(=O)=O	0.63	1.0
Compound_683	Oc1cccc(c1)OCCOc1ccccc1	0.98	1.0
Compound_684	CC(=O)c1cc(C)c(cc1O)C	0.99	1.0
Compound_685	ClCC(=O)Nc1c(Cl)cccc1Cl	0.95	1.0
Compound_686	OCCOC(=O)c1ccc(cc1)C(=O)OC	0.66	1.0
Compound_687	N#N=C1C=C(c2c(C1=O)cccc2)S(=O)(=O)Cl	0.67	1.0
Compound_688	OP(=O)(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O	0.29	0.0
Compound_689	SCc1ccc(c(c1)Cl)Cl	0.78	1.0
Compound_690	CCOC(=O)Oc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.77	1.0
Compound_691	CCOc1ccc(cc1)NC(=O)N(C)C	0.84	1.0
Compound_692	CC(c1[nH]c2c(c1C(=O)c1cccnc1)cccc2)C	0.79	1.0
Compound_693	OC(=O)c1cnc(=O)[nH]c1N	0.02	0.0
Compound_694	COc1c(O)ccc(c1Br)C=O	0.98	1.0
Compound_695	CCCCCCCCCCCC(=O)OCCCCCCCCCC	0.95	1.0
Compound_696	Cc1ccc2c(c1)[nH]c1c2cccc1	1.0	1.0
Compound_697	C1CCc2c(C1)cncc2	0.87	1.0
Compound_698	OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl	0.3	0.0
Compound_699	Cc1cc2CSCSCc2cc1C	0.42	0.0
Compound_700	COc1cc([N+]#N)ccc1N1CCCC1	0.13	0.0
Compound_701	CC(=O)Oc1c(C)cc(c(c1C)C)O	0.94	1.0
Compound_702	N#Cc1ccc(cc1)Nc1ccc(cc1)C#N	0.98	1.0
Compound_703	ClCCOc1ccc(cc1)NC(=O)C	0.37	0.0
Compound_704	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC	0.95	1.0
Compound_705	OCC(C(c1ccc(cc1)SC)O)N	0.05	0.0
Compound_706	CCCCc1ccc(c(c1)N(=O)=O)NC(=O)C	0.59	1.0
Compound_707	CCCCc1ccc(c(c1)N(=O)=O)N	0.83	1.0
Compound_708	CCCCc1ccc(c(c1)N)N	0.44	0.0
Compound_709	Nc1onc(n1)c1ccccc1	0.08	0.0
Compound_710	CC(=C)C(=O)Nc1ccc(c(c1)O)NS(=O)(=O)C	0.54	1.0
Compound_711	OCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1	0.96	1.0
Compound_712	NC(=O)c1cc2ccccc2cc1O	0.73	1.0
Compound_713	CCNc1ccc(cc1)N(=O)=O	0.81	1.0
Compound_714	O=Cc1cn(nc1c1ccc(cc1)Cl)c1ccccc1	0.96	1.0
Compound_715	CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	0.95	1.0
Compound_716	C=CCC(C(=O)OC)(C(=O)C)CC=C	0.8	1.0
Compound_717	BrC(/C(=C(/C(Br)Br)\Br)/Br)Br	0.86	1.0
Compound_718	CCCCCCCCCCOC(=O)c1ccccc1	0.98	1.0
Compound_719	Oc1ccc(c(c1)O)C(=O)Cc1ccccc1	0.99	1.0
Compound_720	OCCCCCCCCCCC(=O)[O-]	0.37	0.0
Compound_721	O=C(Cc1ccccc1)OCc1ccco1	0.8	1.0
Compound_722	BrC(c1cc(Br)c(cc1Br)C(Br)Br)Br	0.93	1.0
Compound_723	COc1ccccc1C(C)(C)C	0.97	1.0
Compound_724	O=C1c2ccccc2C(=O)C1N(=O)=O	0.92	1.0
Compound_725	CCC(CBr)(Br)Br	0.98	1.0
Compound_726	CCCCOC(=O)C(F)(F)F	0.97	1.0
Compound_727	NCCCC(c1ccccc1)c1ccccc1	0.02	0.0
Compound_728	Nc1ccc2c(c1)C(=O)NC2=O	0.45	0.0
Compound_729	CCN(c1cccc(c1)C)CCCS(=O)(=O)O	0.23	0.0
Compound_730	Cc1ccnc(c1)Cl	0.98	1.0
Compound_731	CCc1cc(Cl)ccn1	0.96	1.0
Compound_732	c1ccc(cc1)C(c1ccccn1)c1ccccc1	0.99	1.0
Compound_733	c1ccc(cc1)C(c1cccnc1)c1ccccc1	0.99	1.0
Compound_734	c1ccc(cc1)C(c1ccncc1)c1ccccc1	0.99	1.0
Compound_735	CCN(c1cccc(c1)C)CCN(C)C	0.21	0.0
Compound_736	CN1CCC(=Nc2ccccc2)CC1	0.01	0.0
Compound_737	Clc1ccc(cc1)NC(=O)c1cc(Br)ccc1O	0.97	1.0
Compound_738	Clc1ccc2c(c1)N(C(=O)Cl)c1c(S2)cccc1	0.78	1.0
Compound_739	CC(CC1(C)CC(C)(C)OOC(C1)(C)C)C	0.92	1.0
Compound_740	C=CS(=O)(=O)C	0.76	1.0
Compound_741	S=C=NCc1cccnc1	0.07	0.0
Compound_742	O=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O	0.97	1.0
Compound_743	c1ccc(nc1)c1nc(nc(n1)c1ccccn1)c1ccccn1	0.76	1.0
Compound_744	CC(Oc1ccc(cc1)C(=O)Cl)C	0.99	1.0
Compound_745	CCCCCOc1ccc(cc1)C(=O)Cl	0.88	1.0
Compound_746	O=C(CC(O)(C)C)CC(O)(C)C	0.58	1.0
Compound_747	CC(=C)C(=O)OCCCc1ccccc1	0.99	1.0
Compound_748	CCCCCCCCCCCCCCCCCCNC(=O)N(CCO)CCO	0.66	1.0
Compound_749	C=CC(=O)OCCCCCOC(=O)C=C	0.97	1.0
Compound_750	FS(=O)(=O)c1ccccc1	0.99	1.0
Compound_751	Clc1ccc(cc1N)S(=O)(=O)F	0.97	1.0
Compound_752	BrCc1ccc(cc1)Oc1ccccc1	0.98	1.0
Compound_753	COc1ccc2c3c1O[C@@H]1[C@@]43CCN(=O)([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.11	0.0
Compound_754	COc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC	0.86	1.0
Compound_755	COc1cc(OC)c(cc1C(=O)c1ccccc1)OC	0.93	1.0
Compound_756	OCCNS(=O)(=O)c1cc(cc(c1C)C)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.1	0.0
Compound_757	O=C1C=CC(=O)N1c1ccc(cc1)S(=O)(=O)Cl	0.76	1.0
Compound_758	C=CC(=O)OCc1c(Cl)c(COC(=O)C=C)c(c(c1Cl)Cl)Cl	0.9	1.0
Compound_759	CCCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-]	0.58	1.0
Compound_760	Clc1ccc(c(c1)C(=O)c1ccccc1)n1cnnc1C	0.61	1.0
Compound_761	CCOc1ccccc1NC(=O)c1cc2oc3c(c2cc1O)cccc3	0.4	0.0
Compound_762	Clc1nc(nc2c1nc(nc2Cl)N1CCCCC1)N1CCCCC1	0.28	0.0
Compound_763	COC(=O)c1ccc(cc1C(=O)O)C(=O)c1ccc(c(c1)C(=O)O)C(=O)OC	0.89	1.0
Compound_764	ICC(=O)NCCNc1cccc2c1cccc2S(=O)(=O)O	0.14	0.0
Compound_765	ICC(=O)NCCNc1cccc2c1c(ccc2)S(=O)(=O)O	0.2	0.0
Compound_766	CC(CC(NSc1nc2c(s1)cccc2)(C)C)(C)C	0.73	1.0
Compound_767	CCOC(=O)NCNC(=O)OCC	0.67	1.0
Compound_768	O=N(=O)c1cccc(c1N)N	0.92	1.0
Compound_769	CCc1ccc(cc1N)S(=O)(=O)O	0.46	0.0
Compound_770	CC(=CCCC1(C)OCCO1)C	0.17	0.0
Compound_771	SC(c1ccccc1)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_772	NC(=S)Nc1ccc(cc1)N(=O)=O	0.93	1.0
Compound_773	NC(=S)Nc1ccc(cc1)Cl	0.76	1.0
Compound_774	CCCCCC(=O)CP(=O)(OC)OC	0.96	1.0
Compound_775	CC(OC(=O)C(=O)CC(=O)C)C	0.69	1.0
Compound_776	Clc1cc(Cl)c(cc1N(=O)=O)N(=O)=O	0.96	1.0
Compound_777	CN(CCOCOCCN(C)C)C	0.71	1.0
Compound_778	CCCCCCCCCCCCNCCNCCN	0.7	1.0
Compound_779	CCCCCCCCCCCCNCCNCCNCc1cc(cc(c1O)CNCCNCCNCCCCCCCCCCCC)C(=O)O	0.04	0.0
Compound_780	CCN1C(=O)CN(C1=S)c1ccccc1	0.04	0.0
Compound_781	CN(CC/C=C/1\c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C	0.05	0.0
Compound_782	CN(CCCC1c2ccccc2Sc2c1cccc2)C	0.02	0.0
Compound_783	CCOC(=O)CC(=O)C(Cl)(Cl)Cl	0.92	1.0
Compound_784	CCOC(=O)c1[nH]c2c(c1)cc(cc2)OCc1ccccc1	0.76	1.0
Compound_785	CCOC(=O)C(=CNc1cccc(c1)C(F)(F)F)C(=O)OCC	0.34	0.0
Compound_786	Clc1ccc(cc1)C(c1ccccc1)OCCN1CCCCC1	0.09	0.0
Compound_787	O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.69	1.0
Compound_788	NC(=O)OCC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)Cc1cccs1	0.0	0.0
Compound_789	O=C(c1ccccc1C(=O)O)OOC(=O)c1ccccc1C(=O)O	0.04	0.0
Compound_790	c1ccc(cc1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1ccccc1	0.98	1.0
Compound_791	O=N(=O)c1cc2[nH]c(=O)[nH]c2cc1N(=O)=O	0.4	0.0
Compound_792	CCN(c1ccc2c(c1)Oc1c(N2C(=O)c2ccccc2)ccc(c1)N(CC)CC)CC	0.29	0.0
Compound_793	C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl	0.12	0.0
Compound_794	ClC(=O)CC(c1ccccc1)c1ccccc1	0.94	1.0
Compound_795	O=C1OC(C)(C)OC(=O)C1C	0.67	1.0
Compound_796	CNCCc1ccc(cc1)O	0.02	0.0
Compound_797	CC(=C)c1ccc2c(c1)cccc2	0.99	1.0
Compound_798	N#CC(=C1CCCCC1)C(=O)O	0.57	1.0
Compound_799	CCCCCCSc1ncnc2c1[nH]cn2	0.13	0.0
Compound_800	OC(=O)C(CN1CCCN(C1=O)CC(C(=O)O)(C)C)(C)C	0.01	0.0
Compound_801	Clc1c(Cl)cc(c(c1Cl)N(=O)=O)Cl	0.6	1.0
Compound_802	BrCC(=O)c1cc(Cl)c(c(c1)Cl)N	0.98	1.0
Compound_803	CC(=O)c1cc(Cl)c(c(c1)Cl)N	0.98	1.0
Compound_804	CCCCOC(=O)CF	0.98	1.0
Compound_805	CCOS(=O)(=O)F	0.95	1.0
Compound_806	Ic1cc(Br)c2c(c1O)nccc2	0.97	1.0
Compound_807	O/N=C/c1ccccc1Cl	0.36	0.0
Compound_808	CC(NP(=O)(NC(C)C)F)C	0.73	1.0
Compound_809	OC(=O)C1CCC1	0.28	0.0
Compound_810	COC(=O)CC=C	0.97	1.0
Compound_811	[O-]P(=O)(SCCN)O	0.08	0.0
Compound_812	CCCCCC(=O)F	0.97	1.0
Compound_813	NCCCCCC(=O)N	0.24	0.0
Compound_814	CC(CCC(O)(C)C)C	0.47	0.0
Compound_815	Cc1ccccc1N=Nc1ccc(cc1)N(C)C	0.73	1.0
Compound_816	NCc1ccccn1	0.65	1.0
Compound_817	NCc1cccnc1	0.69	1.0
Compound_818	NCc1ccncc1	0.62	1.0
Compound_819	CCOP(=O)(OCC)SCC(=O)NC(C#N)(C)C	0.78	1.0
Compound_820	CCOP(=O)(OCC)SCCN(CC)CC	0.47	0.0
Compound_821	CSC(=S)N(C)C	0.96	1.0
Compound_822	O=C(N(c1ccc(cc1)OC(=O)c1ccco1)C)C(Cl)Cl	0.17	0.0
Compound_823	O=C1N(c2ccccc2)N(C(=O)C1CCSc1ccccc1)c1ccccc1	0.07	0.0
Compound_824	NCC(F)(F)F	0.68	1.0
Compound_825	OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)Cl	0.91	1.0
Compound_826	CCCCCC1CCCC1	0.96	1.0
Compound_827	COP1OCCO1	0.84	1.0
Compound_828	CC(=O)OCC(=O)C1=CCC2C1(C)CC=C1C2CCC2=CC(=O)C=CC12C	0.49	0.0
Compound_829	O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CC(C2C(=O)COC(=O)c1cccc(c1)S(=O)(=O)[O-])C)C)C	0.75	1.0
Compound_830	ICC12CCC(CC1=CCC1C2CCC2(C1CCC2C(CCCC(C)C)C)C)O	0.75	1.0
Compound_831	C=CC(=O)Oc1c(Br)cc(cc1Br)Br	0.98	1.0
Compound_832	C=CC1CCCC1	0.97	1.0
Compound_833	Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)O	0.41	0.0
Compound_834	CCCCCCCCCCCCOC(=O)CS	0.96	1.0
Compound_835	CCCCCCCCCOC(=O)CS	0.96	1.0
Compound_836	O=C(NC1c2ccccc2Oc2c1cccc2)NC1c2ccccc2Oc2c1cccc2	0.28	0.0
Compound_837	COc1ccc(c2c1CCC(=O)C2)OC	0.81	1.0
Compound_838	COc1ccc(cc1NC(=O)C)S(=O)(=O)Cl	0.9	1.0
Compound_839	CCc1cc(CC)c(c(c1O)C(=O)C)O	0.91	1.0
Compound_840	OCCNC(=O)Nc1ccccc1	0.2	0.0
Compound_841	Cc1nc(C)c(cc1C)C	0.96	1.0
Compound_842	N#CCCSc1nnnn1c1ccccc1	0.84	1.0
Compound_843	CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.2	0.0
Compound_844	COC(=O)CC(=O)Cl	0.9	1.0
Compound_845	S=c1sc(nn1c1ccccc1)Sc1nc2c(s1)cccc2	0.49	0.0
Compound_846	c1ccc(cn1)Oc1nc2c(s1)cccc2	0.89	1.0
Compound_847	O=C(C=C(C)C)OCc1ccccc1	0.81	1.0
Compound_848	CCCCCCCCCCc1ccc(cc1)N	0.97	1.0
Compound_849	OC(=O)c1ccc(cc1)OCCOc1ccc(cc1)C(=O)O	0.83	1.0
Compound_850	CC(=O)Oc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N	0.81	1.0
Compound_851	NC1C2SCC(=C(N2C1=O)C(=O)O)CSc1cn[nH]n1	0.02	0.0
Compound_852	Oc1ccc(cc1C(=O)NO)Cl	0.31	0.0
Compound_853	Cc1nc(c(s1)c1ccccc1)c1ccccc1	0.98	1.0
Compound_854	O=C(N1c2ccccc2Sc2c1cccc2)CN1CCN(CC1)Cc1ccc2c(c1)OCO2	0.03	0.0
Compound_855	CC(COC(=O)CCC(=O)C)C	0.87	1.0
Compound_856	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.92	1.0
Compound_857	CCCOC(=O)C(Cl)Cl	0.98	1.0
Compound_858	O=C(NC1C(=O)N2C1S(=O)C(C2C(=O)OC(c1ccccc1)c1ccccc1)(C)C)COc1ccccc1	0.07	0.0
Compound_859	N#CCc1ccccc1C#N	0.93	1.0
Compound_860	CCCCCCCc1ccc(cc1)C(=O)C	0.87	1.0
Compound_861	ClC(=O)Oc1cccc2c1cccc2	0.99	1.0
Compound_862	CC1=CCCC(=CCC1)C	0.55	1.0
Compound_863	NC(=O)C1(CCNCC1)Nc1ccccc1	0.0	0.0
Compound_864	CCN(CCNC(=O)c1ccc(cc1OC)N)CC	0.01	0.0
Compound_865	CC1(O)CCCCCC1	0.49	0.0
Compound_866	NC1CCC(CC1)CC1CCCCC1	0.2	0.0
Compound_867	CCOP(=O)(Cc1ccc(cc1)C)OCC	0.99	1.0
Compound_868	CCOC(=O)c1c[nH]nc1	0.69	1.0
Compound_869	CCCCCCCCCCCCCCCc1nc(N)nc(n1)N	0.54	1.0
Compound_870	O=C(c1ccc(cc1)N(=O)=O)Nc1ccc(cc1N(=O)=O)N(=O)=O	0.88	1.0
Compound_871	Clc1cc(Cl)nc(n1)Cl	0.98	1.0
Compound_872	NCCc1c[nH]c2c1cc(Cl)cc2	0.22	0.0
Compound_873	CCOC(=O)N1CCC(CC1)Nc1ccc(cc1)Cl	0.22	0.0
Compound_874	CCSc1nc(=O)cc([nH]1)N	0.1	0.0
Compound_875	NNC(=S)NCC=C	0.65	1.0
Compound_876	CCOC(=O)N1CCC(=O)N(c2c1ccc(c2)Cl)c1ccccc1	0.03	0.0
Compound_877	CCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_878	CCCCCCCCCOC(=O)C1CCC(=O)N1	0.23	0.0
Compound_879	CCCCCCCCCCOC(=O)C1CCC(=O)N1	0.23	0.0
Compound_880	CCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_881	CCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_882	CCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_883	CCCCCCCCCCCCCCC(OC(=O)C1CCC(=O)N1)C	0.04	0.0
Compound_884	CCCCCCCCCCCCCC(OC(=O)C1CCC(=O)N1)CC	0.05	0.0
Compound_885	CCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_886	CCCCCCCCCCCCCCCC(OC(=O)C1CCC(=O)N1)CC	0.05	0.0
Compound_887	CCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_888	CCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_889	CCCCCCCCCCC(COC(=O)C1CCC(=O)N1)CCCCCCCC	0.05	0.0
Compound_890	CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_891	CCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_892	CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_893	CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.29	0.0
Compound_894	Clc1ccc2c(c1)C(=O)CCO2	0.84	1.0
Compound_895	CCOC(=O)[C@H]1CCCNC1	0.15	0.0
Compound_896	O=C1c2ccccc2C(=O)c2c1c(ccc2N)Sc1nc2c(s1)cccc2	0.9	1.0
Compound_897	BrCC1=CCCCC1	0.75	1.0
Compound_898	O=C1C=Cc2c(/C/1=N/Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)cccc2	0.96	1.0
Compound_899	CCCCCCCCOc1ccccc1N(=O)=O	0.86	1.0
Compound_900	CCN(C(=O)NC1CN(C)[C@H]2C(C1)c1cccc3c1c(C2)c[nH]3)CC	0.02	0.0
Compound_901	CC(=O)Nc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)NC(=O)C)N(=O)=O)N(=O)=O	0.75	1.0
Compound_902	CCOC(=O)c1[nH]nc(c1)C(=O)OCC	0.08	0.0
Compound_903	COc1ccc(c(c1O)Cl)C=O	0.95	1.0
Compound_904	BrCCCCCCCCCCCCCCBr	0.93	1.0
Compound_905	Clc1cc(N(=O)=O)c(c(c1O)Cl)C	0.92	1.0
Compound_906	O=N(=O)c1ccn(=O)c(c1C)C	0.9	1.0
Compound_907	CCOC(=O)c1cc2c([nH]1)cccc2	0.72	1.0
Compound_908	COc1cc(OC)cc(c1C(=O)c1ccccc1)OC	0.98	1.0
Compound_909	O=C(c1ccccc1)c1cccc(c1)C(=O)c1ccccc1	0.91	1.0
Compound_910	COc1ccc2c(c1)sc(n2)N=Nc1ccc(cc1)N(C)C	0.56	1.0
Compound_911	CCN(c1cccc(c1)C)CCNS(=O)(=O)C	0.11	0.0
Compound_912	OC(=O)c1c[nH]nc1	0.05	0.0
Compound_913	O=C(C(=C)C)Oc1c(Br)cc(cc1Br)Br	0.85	1.0
Compound_914	Cc1cc(CCCCc2cc(C)cc(c2O)C)c(c(c1)C)O	0.72	1.0
Compound_915	CC(N1CCCC1=O)C	0.5	0.0
Compound_916	CCC(C(=O)O)COCCOc1c(I)cc(c(c1I)NC(=O)C)I	0.1	0.0
Compound_917	Clc1cc(Cl)c(cc1S)Cl	0.85	1.0
Compound_918	ClC(=O)SCc1ccccc1	0.95	1.0
Compound_919	c1ccc(cc1)Cn1ccnc1c1ccccc1	0.23	0.0
Compound_920	BrCCC(c1ccccc1)(c1ccccc1)C(=O)O	0.72	1.0
Compound_921	N#CSc1ccc(cc1C)O	0.88	1.0
Compound_922	CC(c1ccc(cc1)Nc1ccccc1)(c1ccc(cc1)C(c1ccc(cc1)Nc1ccccc1)(C)C)C	0.99	1.0
Compound_923	C=C(COC(=O)C)COC(=O)C	0.58	1.0
Compound_924	CCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O	0.12	0.0
Compound_925	CC(CC(C(=O)O)OC(=O)C1CCC(=O)N1)C	0.01	0.0
Compound_926	O=C1CCCN1c1scc(n1)C	0.12	0.0
Compound_927	O=C1C(Cl)(Cl)CCCC1(Cl)Cl	0.91	1.0
Compound_928	CN(C(Cc1ccccc1)C)Cc1ccco1	0.03	0.0
Compound_929	CCOC(=O)C(C(C(=O)OCC)(F)F)(F)F	0.8	1.0
Compound_930	CCCCCCc1ccco1	0.85	1.0
Compound_931	N#Cc1ccc(cc1)/C=C/c1cc2c(o1)cccc2	0.98	1.0
Compound_932	CCOC(=O)Cc1cscc1	0.97	1.0
Compound_933	CCOC(=O)C1(CCC1)C(=O)OCC	0.69	1.0
Compound_934	CCCCCCCCOc1ccc(cc1)O	0.99	1.0
Compound_935	CCOc1ccccc1CN	0.36	0.0
Compound_936	CCCCCCCCCCCCCCCCCC(=O)NC1CC(C)(C)NC(C1)(C)C	0.13	0.0
Compound_937	ClC(=O)c1cc(cc(c1)S(=O)(=O)Cl)S(=O)(=O)Cl	0.95	1.0
Compound_938	OC(=O)c1[nH][nH]c(=O)c1	0.05	0.0
Compound_939	BrCC(=O)OCCOC(=O)CBr	0.96	1.0
Compound_940	CN1CCC(=C2c3ccccc3Oc3c2cccn3)CC1	0.0	0.0
Compound_941	N#CC(=Cc1ccc(cc1)O)C#N	0.9	1.0
Compound_942	CCOc1ccc2c(c1)[nH]cc2	0.95	1.0
Compound_943	CC(CC1CCCC1)C	0.81	1.0
Compound_944	CCC(=O)c1ccc(cc1Cl)Cl	0.96	1.0
Compound_945	COc1cc(Br)c(cc1OC)Br	0.96	1.0
Compound_946	COc1ccc(cc1Cl)C(=O)[O-]	0.99	1.0
Compound_947	COC(=O)c1ccc(c(c1)Cl)OC	0.98	1.0
Compound_948	CCCCc1ccc(cc1)C(=O)C	0.89	1.0
Compound_949	O=C1C=CC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)O)C)C	0.17	0.0
Compound_950	CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)O	0.16	0.0
Compound_951	CNC(=O)CCCO	0.22	0.0
Compound_952	COc1ccc(cc1O)Br	0.99	1.0
Compound_953	CCC(=O)c1cccc(c1)OC	0.98	1.0
Compound_954	N#CCCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O	0.15	0.0
Compound_955	CCOCCNc1ccccc1	0.67	1.0
Compound_956	CNCc1ccc(cc1)N	0.39	0.0
Compound_957	OCc1ccc(c(n1)CO)O	0.38	0.0
Compound_958	OCC1OC(C(C1O)O)n1cnc2c1ncnc2SCc1ccc(cc1)N(=O)=O	0.03	0.0
Compound_959	Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)c1ccc(cc1)C(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccccc1	0.99	1.0
Compound_960	OCCOC(=O)c1ccccc1C(=O)OCCOC(=O)C=C	0.89	1.0
Compound_961	CCOC(=O)c1ccc(nc1C)CCC	0.32	0.0
Compound_962	COc1ccc(c(c1)OC)C	0.88	1.0
Compound_963	CCOP(=O)(CSc1ccccc1)OCC	0.99	1.0
Compound_964	CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N(C)C	0.05	0.0
Compound_965	Cc1ccc(cc1SSc1cc(C)ccc1C)C	0.98	1.0
Compound_966	Clc1cc(Cl)c(cc1SSc1cc(Cl)c(cc1Cl)Cl)Cl	0.95	1.0
Compound_967	OC(=O)c1cc(ccc1C(=O)O)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc(c(c1)C(=O)O)C(=O)O)(C)C	0.64	1.0
Compound_968	COC(=O)c1c(C)cc(c(c1O)Cl)O	0.82	1.0
Compound_969	O=C(c1cccs1)Nc1ncc(s1)N(=O)=O	0.24	0.0
Compound_970	OC(COc1ccccc1C)CNCCOc1ccc(cc1)C(=O)N	0.01	0.0
Compound_971	OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C	0.07	0.0
Compound_972	[O-]C(=O)c1ccc([nH]c1=O)C	0.09	0.0
Compound_973	OC(=O)c1cc2ccccc2cc1C(=O)c1ccccc1	0.84	1.0
Compound_974	CC(CCOC(=O)c1ccc(cc1)N(=O)=O)C	0.91	1.0
Compound_975	CC(CCOC(=O)c1ccc(cc1)N)C	0.36	0.0
Compound_976	Nc1ccc(cc1Cl)Cc1cccc(c1N)Cl	0.97	1.0
Compound_977	Oc1ccc2c(c1)ccc(c2O)C(=O)O	0.91	1.0
Compound_978	CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)ccc(c2O)C(=O)O	0.92	1.0
Compound_979	CC(CCC(=O)Cl)C	0.94	1.0
Compound_980	CCC(CBr)CC	0.97	1.0
Compound_981	OCc1nnc(n1c1ccc(cc1C(=O)c1ccccc1)Cl)C	0.66	1.0
Compound_982	Nc1ccc2c(c1)C(=O)c1c3c2ccc(c3ccc1)c1ccc2c3c1cccc3C(=O)c1c2ccc(c1)N	0.97	1.0
Compound_983	CCCCCCCCCCCCSCCC=O	0.99	1.0
Compound_984	COC(=O)c1ccccc1NC(=O)C(C)C	0.55	1.0
Compound_985	NC(=O)c1cc(cc(c1)N(=O)=O)C(=O)N	0.79	1.0
Compound_986	OCC(C=O)(CO)CO	0.44	0.0
Compound_987	Oc1cc(C)c(c(c1)C(C)(C)C)Sc1c(C)cc(cc1C(C)(C)C)O	0.89	1.0
Compound_988	COc1ccc2c(c1CN1CCOCC1)oc(c(c2=O)C)C	0.1	0.0
Compound_989	OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C	0.0	0.0
Compound_990	Clc1cccc(c1)C(=O)NNC(=O)c1cccc(c1)Cl	0.73	1.0
Compound_991	CC(c1ccccc1)(c1ccc2c(c1)Sc1c(N2)ccc(c1)C(c1ccccc1)(C)C)C	0.93	1.0
Compound_992	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(s1)cccc2)CC	0.8	1.0
Compound_993	CC(=O)N[C@H](C(=O)Nc1ccc(cc1)C(=O)O)Cc1ccc(cc1)O	0.04	0.0
Compound_994	Cc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)NC(=O)CC(=O)c1ccccc1)CCCc1ccccc1	0.33	0.0
Compound_995	Cc1cc(nc(c1)C(C)(C)C)C(C)(C)C	0.98	1.0
Compound_996	OCNc1nc(N)nc(n1)N(CO)CO	0.24	0.0
Compound_997	OCN(c1nc(nc(n1)N)N(CO)CO)CO	0.14	0.0
Compound_998	O=N(=O)c1cc(cc(c1Nc1ccccc1N(=O)=O)N(=O)=O)N(=O)=O	0.94	1.0
Compound_999	O=C1c2cc(c(cc2C(=O)N1C1CCCCC1)Cl)S(=O)(=O)N	0.04	0.0
Compound_1000	CCOc1ccc(cc1Cl)N=C=O	0.83	1.0