Index	SMILES	Probability	Label
Compound_1	O=c1[nH]c2c(o1)cc(cc2)S(=O)(=O)N	0.03	0.0
Compound_2	Clc1ccc2c(c1)oc(=S)[nH]2	0.77	1.0
Compound_3	CCOc1ccc2c(c1)cccn2	0.99	1.0
Compound_4	OC(=O)Cn1cncc1	0.04	0.0
Compound_5	N#Cc1ccc(c(c1)C)C	0.97	1.0
Compound_6	Clc1cncc(c1N)Cl	0.94	1.0
Compound_7	CCCCCCCC(=O)NCCCN(C)C	0.37	0.0
Compound_8	CCCCCCCCCC(=O)NCCCN(C)C	0.37	0.0
Compound_9	OC(=O)c1cc(N(=O)=O)c(c(c1)S(=O)(=O)Cl)Cl	0.79	1.0
Compound_10	OC(=O)c1cc(N(=O)=O)c(c(c1)S(=O)(=O)N)Cl	0.12	0.0
Compound_11	CC(C1CCC(CC1)C(C)C)C	0.93	1.0
Compound_12	CCCCCCC(=O)OCCS	0.98	1.0
Compound_13	CCCCCCCCC(=O)OOC(C)(C)C	0.84	1.0
Compound_14	CC(OC(=O)c1ccc(c(c1)N(=O)=O)C)C	0.94	1.0
Compound_15	COc1ccc(c(c1)C(=O)[O-])Br	0.97	1.0
Compound_16	O=CNc1ccc(cc1Cl)Cl	0.96	1.0
Compound_17	CCOc1cccc(c1)C=O	0.98	1.0
Compound_18	CCCCc1ccc(cc1O)NC(=O)C	0.58	1.0
Compound_19	COc1ccc(cc1N(=O)=O)S(=O)(=O)N	0.68	1.0
Compound_20	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(c1ccccc1)C(=O)c1ccccc1	0.32	0.0
Compound_21	[S-]c1cccc(c1)N	0.88	1.0
Compound_22	Nc1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	0.99	1.0
Compound_23	O=Cc1cn(c2c1cccc2)C(=O)C	0.24	0.0
Compound_24	N#N=N[C@@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.01	0.0
Compound_25	O=C1SCC(=O)N1	0.3	0.0
Compound_26	COC(=O)c1ccc(c(c1)C(=O)OC)OC	0.78	1.0
Compound_27	CCC(=O)c1c(O)cc(cc1O)O	0.92	1.0
Compound_28	c1ccc(cc1)Nc1ccncc1	0.98	1.0
Compound_29	CSc1c(Cl)c(Cl)nc(c1Cl)Cl	0.83	1.0
Compound_30	ClC(=O)C(=O)c1c[nH]c2c1cccc2	0.77	1.0
Compound_31	OC(=O)COc1ccc(cc1)N	0.34	0.0
Compound_32	CCC(=O)Nc1cccc(c1)N	0.54	1.0
Compound_33	OCc1ccc(cc1N(=O)=O)Cl	0.88	1.0
Compound_34	Oc1ccc(cc1)C(c1ccc(c(c1)C(c1ccc(cc1)O)(C)C)O)(C)C	1.0	1.0
Compound_35	OC(=O)c1c(C(=O)O)c(ccc1N(=O)=O)N(=O)=O	0.43	0.0
Compound_36	S=c1[nH]cccc1O	0.65	1.0
Compound_37	Clc1ccc(cc1)Nc1ccccc1N(=O)=O	0.92	1.0
Compound_38	c1ccc2c(c1)c1ccccc1nn2	0.91	1.0
Compound_39	CCC(=O)Cc1ccc2c(c1)OCO2	0.99	1.0
Compound_40	Cc1[nH]cnc1C	0.49	0.0
Compound_41	c1ccc2c(c1)ccc1c2nccc1	1.0	1.0
Compound_42	O=CNNC(=S)N	0.48	0.0
Compound_43	CC(=O)NNC(=S)N	0.44	0.0
Compound_44	Nc1nsc2c1cccc2	0.83	1.0
Compound_45	N#CC1(O)CC(C)(C)NC(C1)(C)C	0.05	0.0
Compound_46	Brc1ccc(cc1)S(=O)(=O)c1ccccc1	0.99	1.0
Compound_47	COC(=O)c1ccc(c(c1)C(=O)OC)C	0.86	1.0
Compound_48	COc1cc(OC)ccc1NC(=O)C	0.86	1.0
Compound_49	O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O	0.99	1.0
Compound_50	CCN(c1ccc(c(c1)O)C(=O)O)CC	0.12	0.0
Compound_51	CN(c1ccc(c(c1)O)C(=O)O)C	0.43	0.0
Compound_52	Cc1ccc(c(c1)N)C(=O)O	0.04	0.0
Compound_53	N1CCC(CC1)Nc1ccccc1	0.05	0.0
Compound_54	C1CCc2c(C1)[nH]nc2	0.16	0.0
Compound_55	COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N	0.82	1.0
Compound_56	CC(=C)Cc1ccc(cc1)Cl	0.86	1.0
Compound_57	OCCCC(OC)OC	0.76	1.0
Compound_58	CCCCCCCCCC(=O)OCCCCCCCC	0.95	1.0
Compound_59	CCc1ccc(o1)C=O	0.89	1.0
Compound_60	CCC(=C)Br	0.98	1.0
Compound_61	N#CC12CC3CC(C2)CC(C1)C3	0.97	1.0
Compound_62	CC(COC1=CC(=O)CCC1)C	0.81	1.0
Compound_63	COc1c(Cl)cc(c(c1C(=O)O)Cl)Cl	0.96	1.0
Compound_64	OC(=O)CCOc1ccc(cc1C)Cl	0.4	0.0
Compound_65	OC(=O)c1c(O)ccc2c1[nH]c1c2cccc1	0.3	0.0
Compound_66	CCCCN1CCC(=O)CC1	0.11	0.0
Compound_67	CC(=O)c1cc(ccc1Cl)N(=O)=O	0.98	1.0
Compound_68	CNC=C	0.87	1.0
Compound_69	OCCNc1nc(nc(n1)NCCO)Nc1ccccc1	0.18	0.0
Compound_70	CC(Br)(Cl)C	0.97	1.0
Compound_71	BrCc1ccc2c(c1)c(=O)c1c(s2)cccc1	0.97	1.0
Compound_72	CCOCCOc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N	0.46	0.0
Compound_73	CCCCCCCCCCCCOc1ccc(cc1)C(=O)O	0.99	1.0
Compound_74	COc1ccc(cc1N(CCOC(=O)C)CCOC(=O)C)NC(=O)C	0.07	0.0
Compound_75	O=N(=O)c1cccc(c1)C(C)(C)C	0.98	1.0
Compound_76	CCc1ccc(cc1)N=C=O	0.76	1.0
Compound_77	O=N(=O)c1c(C)ccc2c1cccn2	0.89	1.0
Compound_78	OCCCCCCCCCl	0.97	1.0
Compound_79	BrCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_80	BrCCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_81	OCCCC(=O)NCCNCCNC(=O)CCCO	0.03	0.0
Compound_82	CCN(C(=O)CCl)CC	0.87	1.0
Compound_83	N#Cc1cc(Br)c(c(c1)Br)OC(=O)C	0.94	1.0
Compound_84	NCCCN1CCCC1	0.07	0.0
Compound_85	CCOc1ccccc1N=C=S	0.78	1.0
Compound_86	S=C=Nc1cc(Cl)c(cc1Cl)Cl	0.65	1.0
Compound_87	S=C=Nc1ccc(cc1C)Cl	0.74	1.0
Compound_88	OCc1cc(Br)ccc1O	0.87	1.0
Compound_89	OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O	0.29	0.0
Compound_90	CC(CCOC(=O)COc1cc(Cl)c(cc1Cl)Cl)C	0.85	1.0
Compound_91	FC(COS(=O)(=O)C(Cl)(Cl)Cl)(F)F	0.98	1.0
Compound_92	O=C1OC2(c3c1cccc3)c1cc(Cl)c(c(c1Oc1c2cc(Cl)c(c1Cl)O)Cl)O	0.96	1.0
Compound_93	Oc1cc2cccc3c2c(c1)c(=O)[nH]c3=O	0.71	1.0
Compound_94	O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1Cl)O)Cl)O	0.97	1.0
Compound_95	COc1ccc(cc1)COC(=O)Oc1cc(Cl)c(cc1Cl)Cl	0.94	1.0
Compound_96	OCc1ccc(c(c1)N(=O)=O)CO	0.87	1.0
Compound_97	CC(=O)Oc1c(Br)cc(cc1C(=S)Nc1ccc(cc1)Br)Cl	0.88	1.0
Compound_98	CCn1/c(=C/C=C\2/SC(=S)N(C2=O)CC(=O)O)/oc2c1cccc2	0.06	0.0
Compound_99	OC(=O)COCCOCC(=O)O	0.38	0.0
Compound_100	CC(=NN(C(=S)N)C)C	0.51	1.0
Compound_101	OC(=O)Cc1[nH]nc(c1C(=O)N)N	0.01	0.0
Compound_102	Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1C)C	0.06	0.0
Compound_103	CC1CS(=O)(=O)CCN1/N=C/c1ccc(o1)N(=O)=O	0.01	0.0
Compound_104	NC(=O)CCCNC(=N)N	0.38	0.0
Compound_105	OS(=O)(=O)c1cccc2c1cccn2	0.81	1.0
Compound_106	NC(=O)NCCNCCNC(=O)N	0.18	0.0
Compound_107	Cc1ccc(cc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.93	1.0
Compound_108	CNC(=O)OCc1cccc(c1Cl)Cl	0.16	0.0
Compound_109	Cc1ccc2c(c1C)C=CC2	0.79	1.0
Compound_110	Cc1ccc2c(c1C)CC=C2	0.68	1.0
Compound_111	O=C1c2cccc(c2C=CC1=N#N)S(=O)(=O)Oc1ccccc1	0.97	1.0
Compound_112	c1ccc2c(c1)ccc1c2cco1	0.99	1.0
Compound_113	CCS(=O)(=O)c1ccc(c(c1)N(=O)=O)N	0.62	1.0
Compound_114	CCN(c1ccc(cc1)C(c1ccc(cc1)N(CC)CC)(c1ccccc1)c1ccccc1)CC	0.61	1.0
Compound_115	CCc1ccccc1NS(=O)(=O)C1=CC(=N#N)C=CC1=NS(=O)(=O)c1ccc(cc1)C	0.28	0.0
Compound_116	CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	0.24	0.0
Compound_117	ClN1CCOCC1	0.54	1.0
Compound_118	N#Cc1cc(cc(c1)C(=O)O)C(=O)O	0.53	1.0
Compound_119	CCN1C(=S)S/C(=C/C=c/2\ccc3c(n2CC)cccc3)/C1=O	0.05	0.0
Compound_120	Brc1cc(cc(c1)C(=O)[O-])C(=O)[O-]	0.93	1.0
Compound_121	CC(=O)Nc1ccc(cc1Br)Br	0.96	1.0
Compound_122	c1ccc(cc1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1ccccc1	0.98	1.0
Compound_123	Clc1cc(Cl)c(c(c1)S(=O)(=O)Cl)O	0.88	1.0
Compound_124	O=C(c1cc(c(cc1N)Cl)S(=O)(=O)N)Nc1ccccc1C	0.09	0.0
Compound_125	O=C(C(C)(C)C)OOC(c1ccccc1)(C)C	0.81	1.0
Compound_126	CCOc1c(Cl)cc(cc1Cl)Cl	0.92	1.0
Compound_127	CCOC(=O)c1ccc2c(c1)COC2=O	0.94	1.0
Compound_128	OC1CCCC(CCC1)O	0.98	1.0
Compound_129	COC(=O)OCCN(c1cc(ccc1OC)NC(=O)C)CCOC(=O)OC	0.11	0.0
Compound_130	COC(=O)OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCOC(=O)OC	0.43	0.0
Compound_131	COC(=O)C(Br)(C)C	0.97	1.0
Compound_132	O=C(N1CCCCC1)CCCCc1ccc2c(c1)OCO2	0.2	0.0
Compound_133	c1ccc2c(c1)c1sccc1cc2	0.98	1.0
Compound_134	CC(CCOc1ccc(cc1)C)C	0.32	0.0
Compound_135	OC(=O)CCC(Cl)(Cl)Cl	0.57	1.0
Compound_136	CC(=O)Oc1ccc(cc1)C(=O)O	0.36	0.0
Compound_137	NC(=O)CC(=O)O	0.02	0.0
Compound_138	O=CCC(=O)C(C)(C)C	0.87	1.0
Compound_139	CC(=O)OCC(=O)C1=CCC2C1(C)CC=C1C2CCC2=CC(=O)CCC12C	0.49	0.0
Compound_140	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	0.3	0.0
Compound_141	CCOC(=O)c1cccn1C	0.33	0.0
Compound_142	ClCc1cc2OCOc2cc1Cl	0.99	1.0
Compound_143	C/C=C/C(=O)OOC(C)(C)C	0.6	1.0
Compound_144	CC(Nc1cccc(c1)O)C	0.85	1.0
Compound_145	CCOC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl	0.26	0.0
Compound_146	CCOC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F	0.12	0.0
Compound_147	CCN(CCOC1(CCNCC1)c1ccccc1)CC	0.04	0.0
Compound_148	CN1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)[nH]c(=C1C=CC(=O)C=C1)[nH]2	0.01	0.0
Compound_149	CCOc1ccc(cc1)c1nc2c([nH]1)cc(cc2)c1nc2c([nH]1)cc(cc2)N1CCN(CC1)C	0.28	0.0
Compound_150	c1ccc2c(c1)n1cccc1cn2	0.82	1.0
Compound_151	S=c1[nH]c(c([nH]1)c1ccccc1)c1ccccc1	0.07	0.0
Compound_152	Oc1ccc(c(c1)C(C)C)O	0.99	1.0
Compound_153	ClCc1c(C)cc(c(c1C)O)C(C)(C)C	0.94	1.0
Compound_154	OCc1cccc(c1)N(C)C	0.47	0.0
Compound_155	CS(=O)(=O)c1ccc2c(c1)Nc1c(S2)cccc1	0.83	1.0
Compound_156	Oc1ccc(c(c1)O)C(C)C	0.99	1.0
Compound_157	CCCCCCCC(=O)OCCOc1ccccc1	0.98	1.0
Compound_158	CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O	0.96	1.0
Compound_159	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)c1ccccc1C(=O)O)CCNC(=O)CCCCCCCCCCCCCCCCC	0.01	0.0
Compound_160	Cc1cccc(c1)N/C=C/C=Nc1cccc(c1)C	0.75	1.0
Compound_161	COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.96	1.0
Compound_162	CC(OCc1ccccc1)OCc1ccccc1	0.91	1.0
Compound_163	Clc1ccc2c(c1)C(=O)c1ccccc1CO2	0.99	1.0
Compound_164	CCCCOc1ccc(cc1)NC(=O)C	0.6	1.0
Compound_165	Clc1ccc(cc1)CSCc1ccc(cc1)Cl	0.91	1.0
Compound_166	CC(CCC(N)(C)C)(N)C	0.07	0.0
Compound_167	c1ccc(cc1)P(c1ccccc1)CCP(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1	0.98	1.0
Compound_168	CCOC(=O)CCNCc1ccccc1	0.39	0.0
Compound_169	O=C(C(=C)C)NCNC(=O)C(=C)C	0.52	1.0
Compound_170	Clc1ccccc1c1noc(c1C(=O)O)C	0.47	0.0
Compound_171	CCC(=O)Oc1ccccc1Br	0.98	1.0
Compound_172	CCC(=O)Oc1ccc(cc1)Br	0.99	1.0
Compound_173	NNC(=O)c1cccs1	0.6	1.0
Compound_174	CCNc1nc(=S)nc([nH]1)N(CC)CC	0.08	0.0
Compound_175	Clc1ccc(c2c1snn2)Cl	0.96	1.0
Compound_176	COc1ccc(cc1)C(=S)N	0.9	1.0
Compound_177	CC(=O)Nc1cc(Cl)c(cc1Cl)Cl	0.95	1.0
Compound_178	O=C(c1ccccc1O)NNC(=O)c1ccccc1O	0.15	0.0
Compound_179	OC(=O)c1ncnc2c1[nH]cn2	0.03	0.0
Compound_180	N#[N+]c1ccc(cc1)Nc1ccccc1	0.98	1.0
Compound_181	CCOc1ccc(cc1)C(=O)OC	0.96	1.0
Compound_182	Nc1cc(N(=O)=O)c(c2c1C(=O)c1ccccc1C2=O)N	0.81	1.0
Compound_183	OC(c1ccc(cc1)Nc1ccccc1)(c1ccc(cc1)Nc1ccccc1)c1ccc(cc1)Nc1ccccc1	0.94	1.0
Compound_184	NCCc1cc(OC)c2c(c1)OCO2	0.78	1.0
Compound_185	CCCCCC(CCCCC)O	0.89	1.0
Compound_186	Oc1ccc2c(c1)c(C)cc(=O)o2	0.7	1.0
Compound_187	CSCCl	0.94	1.0
Compound_188	C=CCC1(CC)C(=O)NC(=O)NC1=O	0.23	0.0
Compound_189	CCN(S(=O)(=O)C)CC	0.74	1.0
Compound_190	CC(c1c(O)c(cc2c1C(C)(C)CC2)C(C)C)C	0.94	1.0
Compound_191	C1CCC(CC1)Nc1cccc2c1cccc2	0.78	1.0
Compound_192	S=c1nc(N)c2c(n1)[nH][nH]c2	0.26	0.0
Compound_193	O=CC(C1CC1)C1CC1	0.87	1.0
Compound_194	COC(=O)Cc1ccc(cc1)C	0.91	1.0
Compound_195	COC(=O)Cc1ccc(cc1)OC	0.86	1.0
Compound_196	OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl	0.07	0.0
Compound_197	CCOC1(OCC)CCCC1	0.96	1.0
Compound_198	Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C	0.93	1.0
Compound_199	N#CC1(O)CCN(CC1)CCc1ccccc1	0.01	0.0
Compound_200	Nc1ncnc2c1cn[nH]2	0.55	1.0
Compound_201	OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)CCC#N	0.11	0.0
Compound_202	OCCc1ccc(c(c1)OC)O	0.83	1.0
Compound_203	NCC1(O)CCN(CC1)CCc1ccccc1	0.0	0.0
Compound_204	Cc1ccc2c3c1ccc1c3c(cc2)ccc1	1.0	1.0
Compound_205	Nc1ccc(cc1)Oc1ccc(cc1N)N	0.99	1.0
Compound_206	ClCc1ccc(c(c1)C)CCl	0.79	1.0
Compound_207	ClCCN1CCNC1=O	0.08	0.0
Compound_208	O=C(CCC(=O)O)NCCNC(=O)CCC(=O)O	0.02	0.0
Compound_209	O=N/C(=C(\c1ccccc1)/NO)/c1ccccc1	0.57	1.0
Compound_210	Nc1c(N=O)c(=O)nc([nH]1)N	0.06	0.0
Compound_211	OCc1cccc(c1C)N(=O)=O	0.88	1.0
Compound_212	O=C(C(Br)(C)C)OC(C)(C)C	0.95	1.0
Compound_213	CC(c1ccc(cc1)C(=C)C)C	0.92	1.0
Compound_214	Clc1nc2ccccc2c(c1)C(=O)Cl	1.0	1.0
Compound_215	OCCCCCCOC(=O)c1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.3	0.0
Compound_216	Nc1ccc2c(c1)cccc2O	1.0	1.0
Compound_217	OC(=O)C(NC(=O)OCc1ccccc1)CCCCNC(=O)OC(C)(C)C	0.01	0.0
Compound_218	CN1CCN(CC1)C(=O)CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.05	0.0
Compound_219	CCOC(=O)c1sc(c(c1C)C#N)NC(=O)C	0.19	0.0
Compound_220	OC(=O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1	0.01	0.0
Compound_221	Clc1ccc(c(c1)Cl)Oc1ccc(cc1N(=O)=O)Cl	0.97	1.0
Compound_222	OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2C(=O)COC(=O)C)C)C	0.04	0.0
Compound_223	OC(=O)CCc1ccc(cc1)N	0.01	0.0
Compound_224	c1ccc2c(c1)c1sc3c(c1cc2)cccc3	1.0	1.0
Compound_225	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccc(cc1)C	0.94	1.0
Compound_226	Sc1cccc(=S)[nH]1	0.7	1.0
Compound_227	OC(=O)c1c[nH]c(=S)[nH]c1=O	0.14	0.0
Compound_228	CCCCOC(=O)CSSCC(=O)OCCCC	0.92	1.0
Compound_229	CCCC1OC(CCC)OC(O1)CCC	0.8	1.0
Compound_230	C#CCCCC#C	0.91	1.0
Compound_231	CC(c1ccc(cc1)S)(C)C	0.99	1.0
Compound_232	Cc1ccc2c(c1)nc(o2)c1ccc(cc1)/C=C/c1ccc(cc1)c1nc2c(o1)ccc(c2)C	0.58	1.0
Compound_233	Cc1cccc(c1Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O)C	0.98	1.0
Compound_234	CCCCN(CCOC(=O)C(=C)C)CCCC	0.32	0.0
Compound_235	CC(=C)C(=O)OCC(C)(C)C	0.79	1.0
Compound_236	[NH2+]1CCOCCOCC[NH2+]CCOCCOCC1	0.06	0.0
Compound_237	COc1ccc2c(c1)ccc(c2)CC(=O)O	0.94	1.0
Compound_238	COC(=O)Cc1ccc2c(c1)ccc(c2)OC	0.86	1.0
Compound_239	COc1cccc(c1)Br	0.98	1.0
Compound_240	O=[NH]1=CC=CC(=C1)C(=O)O	0.14	0.0
Compound_241	COC(=O)C(CC)(CC)Br	0.98	1.0
Compound_242	N#CCCn1ccnc1c1ccccc1	0.04	0.0
Compound_243	CCCCCCCCCCCc1nccn1CCC#N	0.12	0.0
Compound_244	COc1ccc2c(c1)oc(n2)C	0.9	1.0
Compound_245	Clc1c(Cl)cccc1I	0.96	1.0
Compound_246	COc1ccc(c(c1)N)Cl	0.97	1.0
Compound_247	Cc1cnccc1Cc1ccccc1	0.98	1.0
Compound_248	Nc1ncccc1OCc1ccccc1	0.28	0.0
Compound_249	O=c1c(cccn1Cc1ccccc1)OCc1ccccc1	0.07	0.0
Compound_250	CCCCCOc1cccnc1	0.89	1.0
Compound_251	Clc1ccccn1=O	0.77	1.0
Compound_252	N#Cc1ccccn1=O	0.6	1.0
Compound_253	CCCCNCc1ccccc1	0.73	1.0
Compound_254	CCOC(c1ccc(cc1)C)OCC	0.91	1.0
Compound_255	OCCCc1nc2c([nH]1)cccc2	0.18	0.0
Compound_256	BrC1CCCCCC1	0.78	1.0
Compound_257	c1ccc(cc1)c1cscc1	0.98	1.0
Compound_258	Cc1oc(cc(=O)c1O)C(=O)OCC	0.27	0.0
Compound_259	OC(=O)c1ccc(s1)Cl	0.88	1.0
Compound_260	Oc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)N(=O)=O	0.93	1.0
Compound_261	BrCCCC(=O)c1ccccc1	0.92	1.0
Compound_262	Clc1nc2c(s1)cc(cc2)N(=O)=O	0.96	1.0
Compound_263	OC1(CCCCC1)OOC1(O)CCCCC1	0.6	1.0
Compound_264	CCCCCCCCOc1ccc(cc1)C=O	0.98	1.0
Compound_265	O=C(c1ccccc1)CSCc1ccccc1	0.87	1.0
Compound_266	CCOC(=O)CC(=C)C(=O)OCC	0.8	1.0
Compound_267	COc1cccnc1Br	0.98	1.0
Compound_268	CCCCCCCN(CCCCCCC)CCCCCCC	0.71	1.0
Compound_269	COC(=O)c1cccc(c1O)O	0.92	1.0
Compound_270	NCCNCC(=O)O	0.14	0.0
Compound_271	CCOC(=O)C(C(=O)OCC)(C(C)C)OCc1ccccc1	0.67	1.0
Compound_272	O=C(c1ccccc1)OC1CCCCC1	0.98	1.0
Compound_273	CCCOC(c1ccccc1)(C)C	0.76	1.0
Compound_274	O=C1CN2C[C@H](O[C@]2(c2c(N1)ccc(c2)Cl)c1ccccc1)C	0.01	0.0
Compound_275	CCCCCCCN1C(=O)CN(C1=S)c1ccccc1	0.13	0.0
Compound_276	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O	0.45	0.0
Compound_277	Clc1ccc(cc1)C(=O)Cn1cncc1	0.42	0.0
Compound_278	CC(c1ccc(c2c1cccc2)C(C)C)C	1.0	1.0
Compound_279	O=C(Nc1ccc(cc1)C)CC(=O)C	0.28	0.0
Compound_280	O=C(Nc1cccc(c1)Cl)CC(=O)C	0.95	1.0
Compound_281	OC(=O)[C@@H]1N2C(=O)C([C@H]2SC1(C)C)(Br)Br	0.09	0.0
Compound_282	C=Cc1ccc(cc1Br)Br	0.99	1.0
Compound_283	BrCC1(OCCO1)c1ccc(c(c1Cl)Cl)Cl	0.83	1.0
Compound_284	BrCC1(OCCO1)c1ccccc1OC	0.92	1.0
Compound_285	Oc1c(cccc1C(C)(C)C)c1ccccc1	1.0	1.0
Compound_286	OCCN(c1ccc(cc1)N=Nc1sc2c(n1)ccc(c2)S(=O)(=O)C)CCC#N	0.13	0.0
Compound_287	O=Cc1ccc(cc1)N=N#N	0.74	1.0
Compound_288	BrCc1ccc(cc1)C(=O)OC	0.99	1.0
Compound_289	BrCCC#N	0.72	1.0
Compound_290	COC(=O)[C@@H](CO)N	0.03	0.0
Compound_291	CCOC(=O)[C@H](CC(=O)N)N	0.03	0.0
Compound_292	CC(c1cccc2c1c(ccc2)C(C)C)C	1.0	1.0
Compound_293	Clc1cc(Cl)cc(c1)N1C(=O)OC(C1=O)(C)C	0.87	1.0
Compound_294	O=Cc1ccc(c(c1)Cl)O	0.98	1.0
Compound_295	CCCCCC=CC=CCCCCCCCCC(=O)O	0.65	1.0
Compound_296	OCCNC(=O)c1ccccc1O	0.04	0.0
Compound_297	OCCNC(=O)c1ccc(cc1O)O	0.04	0.0
Compound_298	O=C1OC(=O)c2c1cc(cc2)c1ccc2c(c1)C(=O)OC2=O	0.88	1.0
Compound_299	N#CS(=O)(=O)C	0.76	1.0
Compound_300	CCOC(=O)C1CCN(CC1)Cc1ccccc1	0.08	0.0
Compound_301	O=N(=O)c1cc(C)c(c(c1)C)O	0.96	1.0
Compound_302	CCOC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1	0.03	0.0
Compound_303	OC(=O)/C=C/C(=O)OCC=C	0.85	1.0
Compound_304	O=C(OC1CCCCC1)/C=C/C(=O)O	0.71	1.0
Compound_305	CCCCCCCCCCCCOC(=O)/C=C/C(=O)O	0.77	1.0
Compound_306	CCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)O	0.73	1.0
Compound_307	CCOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl	0.9	1.0
Compound_308	C=COC(=O)C(C)C	0.93	1.0
Compound_309	Nc1ccc(cc1)c1nnc(o1)c1ccc(cc1)N	0.28	0.0
Compound_310	CCN(CCOC(=O)C=C)CC	0.89	1.0
Compound_311	COc1cc(C=O)ccc1OCc1ccccc1	0.97	1.0
Compound_312	ClP1OCC(CO1)(C)C	0.93	1.0
Compound_313	SCC(=O)OC1CCC(CC1)C(C1CCC(CC1)OC(=O)CS)(C)C	0.45	0.0
Compound_314	OCCOCCC#N	0.85	1.0
Compound_315	NCCSCCO	0.48	0.0
Compound_316	CCCCCCCCCCCCc1ccc(cc1O)O	0.93	1.0
Compound_317	Cc1ccc(cc1)C(=O)C(=O)c1ccccc1	0.8	1.0
Compound_318	OC(=O)CSC(C)(C)C	0.6	1.0
Compound_319	OCn1nnc2c(c1=O)cccc2	0.02	0.0
Compound_320	CCC(=O)Nc1cccc(c1)N(CCOC(=O)C)CCOC(=O)C	0.42	0.0
Compound_321	COc1c(OC)cc(cc1OC)N	0.96	1.0
Compound_322	COc1ccc(cc1)COC(=O)c1ccc(cc1)OC	0.96	1.0
Compound_323	CCN(C(=O)Cc1ccccc1)CC	0.82	1.0
Compound_324	Cc1cc(Cl)c(c(c1)Cl)O	0.98	1.0
Compound_325	OCC1c2ccccc2c2c1cccc2	0.95	1.0
Compound_326	CCCSC(=O)CC	0.94	1.0
Compound_327	c1ccc2c(c1)cc1c(c2)[nH]c2c1cccc2	1.0	1.0
Compound_328	CCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCC	0.8	1.0
Compound_329	CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC	0.8	1.0
Compound_330	CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC	0.63	1.0
Compound_331	O=C1NCc2c(C1)cccc2	0.17	0.0
Compound_332	COCC(OC)OC	0.9	1.0
Compound_333	CCCCCCCCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_334	Cc1nsc(c1)N	0.87	1.0
Compound_335	CCC#CC(=O)OC	0.91	1.0
Compound_336	c1ccc2c(c1)cc1c(c2)oc2c1cccc2	1.0	1.0
Compound_337	NCc1c(Cl)c(Cl)c(c(c1Cl)Cl)CN	0.63	1.0
Compound_338	Cn1c(N)cc(=O)[nH]c1=O	0.04	0.0
Compound_339	c1ccc2c(c1)cc1c(c2)sc2c1cccc2	1.0	1.0
Compound_340	BrC1=C(Br)C(=O)C(=O)C(=C1Br)Br	0.57	1.0
Compound_341	O=C1CCC2(C(=C1)CCC1[C@@H]2CCC2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)c1ccccc1)C(=O)C)C)C	0.6	1.0
Compound_342	N1C(=O)C(=N#N)C=NC1=O	0.05	0.0
Compound_343	CN(c1ccc2c(c1)cccc2)C	0.95	1.0
Compound_344	O=N(=O)c1ccccc1c1ccccc1N(=O)=O	1.0	1.0
Compound_345	NC(=O)Nc1nc2c([nH]1)cccc2	0.27	0.0
Compound_346	CCNc1ccc2c(c1)cccc2	0.9	1.0
Compound_347	OC(=O)c1cccc2c1cccc2O	0.99	1.0
Compound_348	Brc1cc(Br)c(c(c1O)Br)O	0.98	1.0
Compound_349	CCCCCCCCCCCC=C	0.97	1.0
Compound_350	Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl	0.98	1.0
Compound_351	CCCCCCCCNC	0.96	1.0
Compound_352	COc1ccccc1C(=O)N	0.42	0.0
Compound_353	CCOC(=O)c1cccc(c1)Br	0.98	1.0
Compound_354	O=C1NC(=O)c2c1c(Br)c(c(c2Br)Br)Br	0.8	1.0
Compound_355	Cc1cc2occc2cc1C	0.98	1.0
Compound_356	S=C1NCCCN1C	0.07	0.0
Compound_357	OCC(=O)CCl	0.92	1.0
Compound_358	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_359	Nc1ccc2c(c1)CCC2	0.94	1.0
Compound_360	CCNCC#N	0.72	1.0
Compound_361	CCc1ccc(cc1)OCC(=O)O	0.92	1.0
Compound_362	CC(=O)Oc1csc2c1cccc2	0.96	1.0
Compound_363	Oc1ccc2c(c1)Cc1c2cccc1	1.0	1.0
Compound_364	N#CCc1cccn1C	0.41	0.0
Compound_365	Oc1ccc(cc1)OC(=O)c1ccccc1	0.99	1.0
Compound_366	CC(=O)OC(CBr)Br	0.96	1.0
Compound_367	Oc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	1.0	1.0
Compound_368	OC(=O)Cc1ccccc1Cl	0.74	1.0
Compound_369	C=Cc1c2ccccc2cc2c1cccc2	1.0	1.0
Compound_370	CNc1ccc(cc1)S(=O)(=O)O	0.58	1.0
Compound_371	CCCCCCCCCCCC1=NC(CO1)(CO)CO	0.12	0.0
Compound_372	O=C1NC(=O)NC(=O)C1(C)C	0.4	0.0
Compound_373	Cc1ccc2c(c1)oc(=O)cc2	0.96	1.0
Compound_374	O=Nc1ccc(cc1)NCC(N(=O)=O)(C)C	0.62	1.0
Compound_375	CCCCCCCCCCCCOC(=O)Cl	0.99	1.0
Compound_376	ClCc1c2ccccc2cc2c1cccc2	0.99	1.0
Compound_377	O=C(Nc1ccccc1)CCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC1CCCCC1	0.05	0.0
Compound_378	CCCCCCCCCCCCCCCCCC(=O)OCCCCCCC	0.95	1.0
Compound_379	CCCCCCc1ccc(cc1)O	0.97	1.0
Compound_380	O=C(C(C)(C)C)COc1ccc(cc1)Cl	0.83	1.0
Compound_381	CCCCCCSCCO	0.98	1.0
Compound_382	N#CC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1	0.43	0.0
Compound_383	c1ccc2c(c1)[nH]c1c2cccn1	0.84	1.0
Compound_384	Clc1ccc(c(c1)Cl)C(=O)N	0.84	1.0
Compound_385	O=C(Oc1ccccc1)N=NC(=O)Oc1ccccc1	0.31	0.0
Compound_386	c1ccc2c(c1)Cc1c2nccc1	0.99	1.0
Compound_387	OC(=O)CCCC(C)(C)C	0.16	0.0
Compound_388	CCCCOC(=O)c1cc(C(=O)OCCCC)c(cc1C(=O)OCCCC)C(=O)OCCCC	0.88	1.0
Compound_389	S=c1[nH]c(=O)c2c(n1)[nH][nH]c2	0.2	0.0
Compound_390	Clc1ccc2c(c1)N(CCCN1CCC3(CC1)SCC(=O)N3)c1c(S2)cccc1	0.01	0.0
Compound_391	OCCN(c1cc(ccc1OC)NC(=O)C)CCO	0.02	0.0
Compound_392	ClC1CCCCCC1	0.98	1.0
Compound_393	CCCCCCCCCCCCCCCC(=O)NCO	0.96	1.0
Compound_394	CCCCCCCCCOC(=O)c1ccccc1C(=O)O	0.82	1.0
Compound_395	CC(=O)Oc1cccc(c1)C(=O)C	0.94	1.0
Compound_396	CC(C1=CC(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C	0.89	1.0
Compound_397	O=C(c1cc(Br)c(cc1O)Br)Nc1ccccc1	0.96	1.0
Compound_398	O=C(c1cc(Br)c(c(c1O)Br)Br)Nc1ccccc1	0.96	1.0
Compound_399	CCCCCCCCCOCCCCCCCCC	0.96	1.0
Compound_400	CCCCCCCCCCOCCCCCCCCCC	0.96	1.0
Compound_401	NCCCN1CCCCCC1=O	0.02	0.0
Compound_402	C1CCN(C1)c1cc[nH+]cc1	0.17	0.0
Compound_403	CCCNC(=O)NS(=O)(=O)c1ccc(cc1)C	0.02	0.0
Compound_404	Nc1ccc(c(c1)Cl)C(=O)O	0.14	0.0
Compound_405	OCc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O	0.87	1.0
Compound_406	OC(=O)c1ccc(c(c1)N)C	0.04	0.0
Compound_407	COc1ccc(cc1)[C@H](C(=O)O)N	0.08	0.0
Compound_408	Brc1cc(C)c(c(c1)C)N	0.99	1.0
Compound_409	COc1ccc(c(c1)C)OC	0.89	1.0
Compound_410	O=Cc1ccc(cc1O)N(=O)=O	0.98	1.0
Compound_411	O=Cc1cc(cc(c1[O-])N(=O)=O)N(=O)=O	0.92	1.0
Compound_412	C=CC(=O)NCP(=O)(OC)OC	0.89	1.0
Compound_413	ICCCCCCCCCI	0.99	1.0
Compound_414	OC(=O)c1cc(SSc2ccc(c(c2)C(=O)O)O)ccc1O	0.19	0.0
Compound_415	OC(=O)c1cc2c([nH]1)cccc2Cl	0.57	1.0
Compound_416	O=C1CCc2c1cc(cc2)N(=O)=O	0.94	1.0
Compound_417	O=C1CCc2c1cccc2N(=O)=O	0.88	1.0
Compound_418	NNC(=O)CN1CCN(CC1)C	0.18	0.0
Compound_419	Clc1ccc2c(c1)C(O)(C(=O)O)c1c2cccc1	0.61	1.0
Compound_420	CC(CCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1)C	0.95	1.0
Compound_421	N#CCCOC(COCCC#N)COCCC#N	0.69	1.0
Compound_422	O=Cc1cccc(c1O)O	0.98	1.0
Compound_423	CC(=O)C(C(=O)C)N=Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)n1nc2c(n1)c1ccccc1c(c2)S(=O)(=O)O	0.84	1.0
Compound_424	S=C1N=CC=N1	0.35	0.0
Compound_425	O=C(c1ccccc1)N1CCC(=O)CC1	0.05	0.0
Compound_426	SCCCCS(=O)(=O)O	0.12	0.0
Compound_427	O=C(C(=C)C)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)C	0.65	1.0
Compound_428	CCCCCCCCCCCCSCCCCCCCCCCCC	0.98	1.0
Compound_429	O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)Nc1nc(nc(n1)Oc1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1	0.25	0.0
Compound_430	CC(=O)CC#N	0.97	1.0
Compound_431	CC1=NN(C(=O)C1=CC=Cc1c(C)[nH]n(c1=O)c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O	0.22	0.0
Compound_432	COc1ccc2c(c1)ccc(c2)C(=O)O	0.93	1.0
Compound_433	COc1ccc2c(c1)CCC(=O)C2	0.97	1.0
Compound_434	CCCCCCCCCCl	0.98	1.0
Compound_435	CCCCCCCCCCCCCCCCCC(=O)N(CCO)CC	0.82	1.0
Compound_436	SCCCc1ccccc1	0.9	1.0
Compound_437	C=CCC1(O)c2ccccc2CCc2c1cccc2	0.74	1.0
Compound_438	O=C(c1ccccc1)c1ccc(cc1)N1CCOCC1	0.75	1.0
Compound_439	[O-]S(=O)(=O)c1cccc2c1c(ccc2N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)[O-])Nc1ccccc1	0.98	1.0
Compound_440	Clc1ccc(c(c1)C(=O)C)Cl	0.96	1.0
Compound_441	OCC(c1ccccc1)(CO)C	0.52	1.0
Compound_442	ICCCCCCCCI	0.99	1.0
Compound_443	O=C(c1ccccc1O)OCCCc1ccccc1	0.97	1.0
Compound_444	Oc1cc(Cl)c(c2c1C(=O)c1ccccc1C2=O)N	0.96	1.0
Compound_445	CCN(c1ccc(cc1)C(=C(C#N)C#N)C#N)CC	0.74	1.0
Compound_446	CC(c1ccc(cc1)N)(c1ccc(cc1)N)C	0.97	1.0
Compound_447	O=N(=O)c1ncn[nH]1	0.89	1.0
Compound_448	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc(c(c1O)O)C(=O)c1ccccc1	0.89	1.0
Compound_449	O=N(=O)c1ccc2c(c1)cc(cc2)N(=O)=O	1.0	1.0
Compound_450	CCN(C(=O)N(c1ccccc1)CC)c1ccc(cc1)N(=O)=O	0.78	1.0
Compound_451	CCNc1nc(SSc2nc(NCC)nc(n2)N(CC)CC)nc(n1)N(CC)CC	0.18	0.0
Compound_452	OCCN(C(=O)c1ccccc1C(=O)c1ccccc1)C	0.02	0.0
Compound_453	COC(=O)CN(=O)=O	0.79	1.0
Compound_454	OS(=O)(=O)c1ccc(cc1)N=Nc1ccccc1	0.98	1.0
Compound_455	Cn1cn[nH]c1=S	0.17	0.0
Compound_456	O=N(=O)c1cc(ccc1O)S(=O)(=O)N	0.33	0.0
Compound_457	Brc1ccc2c3c1cccc3c(=O)[nH]2	0.83	1.0
Compound_458	CCOP(=O)(O)O	0.73	1.0
Compound_459	Cc1scc(n1)c1ccc(cc1)c1ccccc1	0.98	1.0
Compound_460	OC(=O)c1ccc(c(c1)C)N	0.04	0.0
Compound_461	OC(=O)c1ccc(c(c1)Cl)N	0.23	0.0
Compound_462	CCc1c(N)nc(nc1N)N	0.62	1.0
Compound_463	COc1cc(N)ccc1C(=O)O	0.07	0.0
Compound_464	O=C1CCC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)COC(=O)C(C)(C)C)C)C	0.06	0.0
Compound_465	CCCC(=O)Oc1ccccc1N(=O)=O	0.83	1.0
Compound_466	CN[C@H](C(=O)O)Cc1cnc[nH]1	0.02	0.0
Compound_467	FS(=O)(=O)c1cccc(c1)S(=O)(=O)Cl	0.99	1.0
Compound_468	CNC(=S)N(C)C	0.76	1.0
Compound_469	Clc1ccc(cc1)Oc1ccc(cc1Cl)N	0.99	1.0
Compound_470	Clc1ccc2c(c1)c(=O)c1c([nH]2)c(=O)c2c(c1=O)[nH]c1c(c2=O)cc(cc1)Cl	0.8	1.0
Compound_471	Oc1ccc(cc1)C(=O)Cc1ccccc1	0.99	1.0
Compound_472	Clc1ccc(cc1)c1nnc(o1)c1ccc(cc1)Cl	0.89	1.0
Compound_473	O=C=Nc1ccc(cc1)Br	0.48	0.0
Compound_474	O=N(=O)c1cc(cc(c1N(C)C)N(=O)=O)N(=O)=O	0.97	1.0
Compound_475	NCCN1CCCC1=O	0.05	0.0
Compound_476	CCCCCCCCOc1ccc(cc1)C(=O)O	0.99	1.0
Compound_477	CCCCCCCCCCCCCCCCCC1=Nn2c(C1)nc1c2ccc(c1)S(=O)(=O)O	0.34	0.0
Compound_478	OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)Cl	0.77	1.0
Compound_479	CC(N(C(C)C)Cl)C	0.98	1.0
Compound_480	Nc1ccc(c(c1)C)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.95	1.0
Compound_481	O=N(=O)c1ccc(cc1)CCNS(=O)(=O)C	0.28	0.0
Compound_482	Oc1ccc(cc1N)S(=O)(=O)N(C)C	0.19	0.0
Compound_483	O=Cc1cccc(c1)C#N	0.98	1.0
Compound_484	O=Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C	0.86	1.0
Compound_485	OCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.68	1.0
Compound_486	CCN(c1cccc(c1)C)CCN1C(=O)CCC1=O	0.11	0.0
Compound_487	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(nc1=O)N	0.0	0.0
Compound_488	CCOC(=O)c1cc2c([nH]1)ccc(c2)O	0.76	1.0
Compound_489	CCCCCCCOC(=O)C=C	0.99	1.0
Compound_490	c1ccc(nc1)C1=NCCN=C1c1ccccn1	0.02	0.0
Compound_491	CC(OC(=O)C(Cl)Cl)C	0.96	1.0
Compound_492	O=Cc1cc(Br)ccc1OC	0.99	1.0
Compound_493	C/C=C(\COC(=O)C)/C=O	0.62	1.0
Compound_494	CCCCC(=O)c1ccc(cc1)Cl	0.98	1.0
Compound_495	CC(P)(C)C	0.99	1.0
Compound_496	ClC1(Cl)c2ccccc2c2c1cccc2	0.91	1.0
Compound_497	ClC(=O)Cc1ccc(cc1)Cl	0.95	1.0
Compound_498	O=N(=O)c1ccc(c(c1)C(=S)N)N	0.91	1.0
Compound_499	S=C=NCCC1CCC(CC1)CCN=C=S	0.73	1.0
Compound_500	COc1cc(ccc1O)CC(=O)C	0.94	1.0
Compound_501	O=C(c1cccnc1)NCc1ccccc1	0.32	0.0
Compound_502	N#CCCN(c1ccccc1)CCOC(=O)c1ccccc1	0.19	0.0
Compound_503	ClCc1ccc2c(c1)cccc2	0.99	1.0
Compound_504	CCCCCCCCCCCCCCCC(=O)NCCNCCO	0.84	1.0
Compound_505	COc1ccc(cc1N(Cc1ccccc1)Cc1ccccc1)NC(=O)C	0.19	0.0
Compound_506	COc1cc(N=Nc2c(Br)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(Cc1ccccc1)Cc1ccccc1)NC(=O)C	0.48	0.0
Compound_507	O=N(=O)c1cc(cc(c1S(=O)(=O)O)N(=O)=O)N(=O)=O	0.62	1.0
Compound_508	OCCCCC[NH3+]	0.59	1.0
Compound_509	ClC(=O)c1ccc(o1)N(=O)=O	0.6	1.0
Compound_510	CCOC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C	0.19	0.0
Compound_511	COCc1ccc(cc1)Oc1ccc(cc1)COC	0.96	1.0
Compound_512	Brc1ccc(cc1)C1CCCCC1	0.95	1.0
Compound_513	N#CC(=Cc1ccccc1)c1ccccc1	0.96	1.0
Compound_514	O=CN1CCCCCC1	0.26	0.0
Compound_515	N#CC1(CCC(=O)CC1)c1ccccc1	0.9	1.0
Compound_516	CCOc1cccc(c1)C#N	0.93	1.0
Compound_517	CCOc1ccc(cc1)N=Nc1cc(OC)c(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O	0.91	1.0
Compound_518	OCC(OCC=C)CO	0.85	1.0
Compound_519	O[C@@H]1CCC[C@H]1C	0.53	1.0
Compound_520	O=C(C(Cl)(Cl)Cl)OCCOC(=O)C(Cl)(Cl)Cl	0.95	1.0
Compound_521	N#CC(N=NC(C)(C)C)(C)C	0.79	1.0
Compound_522	N#CC1(CCCCC1)N=NC(C)(C)C	0.51	1.0
Compound_523	CCCCCCCCCCCCCCCCCCNC(=O)CCCCC(=O)NCCCCCCCCCCCCCCCCCC	0.59	1.0
Compound_524	OCCC1CNCCN1	0.02	0.0
Compound_525	CC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@@]3([C@@H]12)CO3)OC(=O)CC(OC(=O)C)(C)C)COC(=O)C)C	0.45	0.0
Compound_526	[NH3+]CC1CC1	0.07	0.0
Compound_527	Clc1ccc(c(c1)C(=O)O)N(=O)=O	0.77	1.0
Compound_528	COc1cc(CCC(=O)O)cc(c1OC)OC	0.35	0.0
Compound_529	CCCCCC(=O)OCCOCCOCCOC(=O)CCCCC	0.84	1.0
Compound_530	O=C1CCCN1Cc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.02	0.0
Compound_531	CC(CCOC(=O)C1CCCCC1)C	0.97	1.0
Compound_532	O/N=C/c1c(Cl)cccc1Cl	0.38	0.0
Compound_533	CC(Nc1ccc(cc1)N(=O)=O)C	0.9	1.0
Compound_534	Clc1ccc(c(c1)C(=O)c1ccccc1Cl)Cl	0.99	1.0
Compound_535	CCC1C(=O)NC(=O)NC1=O	0.17	0.0
Compound_536	C=CCC(CC=C)(O)C	0.81	1.0
Compound_537	CC(=CCC1CCCC1=O)C	0.45	0.0
Compound_538	OCCN(C=O)CCO	0.77	1.0
Compound_539	O=C(c1ccccc1)COC(=O)C(C)(C)C	0.91	1.0
Compound_540	CC1c2ccccc2c2c1cccc2	1.0	1.0
Compound_541	Cc1ccc2c(c1)c1ccccc1C2	1.0	1.0
Compound_542	Clc1cccc2c1cc[nH]2	0.99	1.0
Compound_543	CCCOP(=S)(OCCC)Cl	0.94	1.0
Compound_544	CCCC(=O)c1ccc2c(c1)Nc1c(S2)cccc1	0.51	1.0
Compound_545	CCOC(=O)c1ccccn1	0.52	1.0
Compound_546	COc1ccc(c(c1)Br)OC	0.99	1.0
Compound_547	Nc1ccc(cc1)N1CCOCC1	0.36	0.0
Compound_548	CSc1cccc(c1)N(=O)=O	0.94	1.0
Compound_549	Oc1cc(cc2c1cc(cc2)Nc1cccc(c1)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_550	OCC(CCC#N)(C)C	0.59	1.0
Compound_551	CCCCCCN=C=O	0.76	1.0
Compound_552	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCCN(C)C	0.02	0.0
Compound_553	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)CC	0.46	0.0
Compound_554	CCOCCCN(C)C	0.54	1.0
Compound_555	Oc1ccc(c2c1C(=O)c1c(C2=O)c(O)cc(c1N)Br)NCc1ccccc1	0.76	1.0
Compound_556	CCCCCOP(=O)(OCCCCC)OCCCCC	0.98	1.0
Compound_557	CCCCCCOP(=O)(OCCCCCC)OCCCCCC	0.99	1.0
Compound_558	CCOCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.48	0.0
Compound_559	OC(=O)CN(Cc1cc(ccc1O)C1(OC(=O)c2c1cccc2)c1ccc(c(c1)CN(CC(=O)O)CC(=O)O)O)CC(=O)O	0.03	0.0
Compound_560	CCc1ccc(cc1)I	0.99	1.0
Compound_561	CCc1ccc(cc1)C#N	0.98	1.0
Compound_562	[S-]c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)[S-]	0.9	1.0
Compound_563	CCSC(=O)COc1ccc(cc1C)Cl	0.95	1.0
Compound_564	Oc1c(Cl)cc(cc1Cl)S(=O)(=O)O	0.67	1.0
Compound_565	CN1c2cc(ccc2Sc2c1cccc2)C(=O)C	0.73	1.0
Compound_566	CCCCCCCCCCCCCCCCCc1nc(N)nc(n1)N	0.54	1.0
Compound_567	CCCCCCCCCCCc1nc(N)nc(n1)N	0.57	1.0
Compound_568	CCCCCCCCC=CCCCCCCCC(=O)OC1COC2C1OCC2O	0.91	1.0
Compound_569	CN1CCS(=O)(=O)CC1	0.08	0.0
Compound_570	C(CN=C/C=C/c1ccccc1)CN=C/C=C/c1ccccc1	0.05	0.0
Compound_571	c1ccc2c(c1)cnnc2	0.9	1.0
Compound_572	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)(CO)CO	0.43	0.0
Compound_573	CCCCCCCS(=O)CCCCCCC	0.9	1.0
Compound_574	CCCCCCCCCc1ccc2c(c1CCCCCCCCC)cccc2	0.95	1.0
Compound_575	ONC(C)(C)C	0.89	1.0
Compound_576	Cc1ccc2c(c1)sc(n2)N	0.96	1.0
Compound_577	Clc1ccc2c(c1)[nH]c(=S)[nH]2	0.61	1.0
Compound_578	CCCCCCCCCCCCCCCCCCP(=O)(OC)O	0.92	1.0
Compound_579	CCOP(=O)(CC#N)OCC	0.97	1.0
Compound_580	CCCC/C=C/C(=O)O	0.9	1.0
Compound_581	c1ccc(cc1)c1cc2n(c1)cccc2	0.91	1.0
Compound_582	Clc1cccc2c1cns2	0.99	1.0
Compound_583	c1ccc2c(c1)ncnc2	0.98	1.0
Compound_584	COc1ccccc1OC(C)C	0.79	1.0
Compound_585	OC(=O)COc1ccccc1C(=O)N	0.02	0.0
Compound_586	CCOc1ccc(cc1O)C=O	0.96	1.0
Compound_587	CCCCCCCCCCCCCCCCc1ccccc1O	0.14	0.0
Compound_588	OC(=O)CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.59	1.0
Compound_589	NC(=N)c1ccc(cc1)N(=O)=O	0.89	1.0
Compound_590	Cc1c2ccc3c(c2cc2c1cccc2)cccc3	1.0	1.0
Compound_591	CCCCCCCCCCCCCCCCCCNc1ccccc1	0.7	1.0
Compound_592	CCCCCNC	0.95	1.0
Compound_593	C1OCc2c(O1)cccc2	0.92	1.0
Compound_594	C1=CC2=C(CC1)N=CCC2	0.4	0.0
Compound_595	CC(CCCCCCCCCC(=O)O)C	0.67	1.0
Compound_596	Ic1ncnc2c1[nH]cn2	0.47	0.0
Compound_597	Clc1cc(Cc2cc(Cl)c(c(c2)Cl)N)cc(c1N)Cl	0.98	1.0
Compound_598	COc1ccc(cc1)COC(=O)N=N#N	0.14	0.0
Compound_599	ClS(=O)(=O)C(Cl)(Cl)Cl	0.98	1.0
Compound_600	c1ccc(cc1)CN1CN(CN(C1)Cc1ccccc1)Cc1ccccc1	0.12	0.0
Compound_601	c1ccc2c(c1)nncn2	0.76	1.0
Compound_602	ClCC(=O)OC=C	0.97	1.0
Compound_603	CCCCc1ccccc1C(=O)C	0.77	1.0
Compound_604	CCC1CN1	0.05	0.0
Compound_605	CCC(C(=O)OOC(C)(C)C)CC	0.84	1.0
Compound_606	[O-]C(=O)C1CCN(CC1)C(=O)C	0.05	0.0
Compound_607	O=c1[nH]c(=O)c2c1cc1c(=O)[nH]c(=O)c1c2	0.46	0.0
Compound_608	CCc1nc2ccccc2c(=O)n1c1c(Cl)cccc1Cl	0.04	0.0
Compound_609	N#CCCN(c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)N(=O)=O)CC	0.69	1.0
Compound_610	O=C(c1ccc(cc1)F)C1CCNCC1	0.09	0.0
Compound_611	COc1ccccc1C(=O)c1ccccc1	0.99	1.0
Compound_612	Clc1cc(cc(c1O)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(c(c1)Br)O	0.95	1.0
Compound_613	BrCCCCCC(=O)OCC	0.96	1.0
Compound_614	Clc1ccc(c(c1)O)NC(=O)N(C)C	0.65	1.0
Compound_615	CN(c1ccc(cn1)N(=O)=O)C	0.81	1.0
Compound_616	CCCCCCCCCc1ccccc1OC(=O)CCCCC(=O)Oc1ccccc1CCCCCCCCC	0.93	1.0
Compound_617	COc1ccc2c(c1)oc(=O)cc2C	0.95	1.0
Compound_618	O=C=NC1CCC(CC1)N=C=O	0.23	0.0
Compound_619	CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC	0.93	1.0
Compound_620	c1ccc(cc1)NC(=Nc1ccccc1)c1ccccc1	0.43	0.0
Compound_621	COC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1	0.02	0.0
Compound_622	NNC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1	0.03	0.0
Compound_623	O=C1OCCC1(Br)Br	0.92	1.0
Compound_624	C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)\C	0.21	0.0
Compound_625	O=C1CCCCCCCCC(=O)O1	0.95	1.0
Compound_626	O=N(=O)C1=CCCCC1	0.76	1.0
Compound_627	O=N(=O)C1CCCC1	0.77	1.0
Compound_628	Clc1nc(Cl)c2c(n1)nc([nH]2)Cl	0.83	1.0
Compound_629	CCC(=O)Nc1ccccc1C(=O)OC	0.3	0.0
Compound_630	Cc1cc(cc(c1O)O)C(CC(C)(C)C)(C)C	0.98	1.0
Compound_631	C=CCOC(=O)c1cccnc1	0.93	1.0
Compound_632	ClC(c1ccccc1C(Cl)Cl)Cl	0.86	1.0
Compound_633	OC(=O)CN1C(=S)S/C(=C(\C=C/2\SCCN2C)/C)/C1=O	0.1	0.0
Compound_634	C=CCOC(COCC=C)COCC=C	0.94	1.0
Compound_635	C=CCC1C(=O)NC(=O)NC1=O	0.18	0.0
Compound_636	O=C1CC(=O)N(C(=O)N1)C	0.01	0.0
Compound_637	Clc1ccc2c(c1)CCN2	0.33	0.0
Compound_638	CCSc1nnc(s1)N	0.77	1.0
Compound_639	CCCCCCCCCCCCCCCCCCSc1ccccc1N1N=C(CC1=O)NC(=O)c1ccccc1S(=O)(=O)O	0.28	0.0
Compound_640	NC(=NC(=O)c1nc(Cl)cnc1NCC1CC1)N	0.02	0.0
Compound_641	ClCC=C(Cl)Cl	0.96	1.0
Compound_642	c1ccc2c(c1)C=Cc1c(C2)cccc1	0.95	1.0
Compound_643	ClCC1OCCO1	0.88	1.0
Compound_644	CCC1OCCO1	0.93	1.0
Compound_645	CCCCCCCCCCCCCCCN	0.8	1.0
Compound_646	c1ccc2c(c1)Oc1ccccc1C=N2	0.23	0.0
Compound_647	COc1cc(ccc1NC(=O)Nc1ccc(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O)N=Nc1cccc(c1)S(=O)(=O)O	0.96	1.0
Compound_648	O=C(c1ccc(c(c1)C)C)c1ccccc1	0.98	1.0
Compound_649	OCCCC=O	0.88	1.0
Compound_650	COc1cc(OC)cc(c1C#N)OC	0.93	1.0
Compound_651	CCCCN(CCC#N)CCCC	0.48	0.0
Compound_652	CCCCCCCCCCCCCCCCN1CCOCC1	0.71	1.0
Compound_653	CCCCCCCCCCCCCCN1CCOCC1	0.71	1.0
Compound_654	CCCCCCCCCCN1CCOCC1	0.7	1.0
Compound_655	CCCCCCCCCCCCCCNCCO	0.93	1.0
Compound_656	OC(=O)CCN1CC1	0.02	0.0
Compound_657	CN(CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)C)C	0.02	0.0
Compound_658	Nc1cccc(c1)OS(=O)(=O)N(C)C	0.92	1.0
Compound_659	O=C1OC(=N/C/1=C/c1ccc(cc1)/C=C\1/N=C(OC1=O)c1ccccc1)c1ccccc1	0.21	0.0
Compound_660	O=N(=O)c1cccc2c1nccc2c1ccccc1	0.91	1.0
Compound_661	Brc1cc(Br)c(c(c1)C(=O)Nc1ccccc1)O	0.96	1.0
Compound_662	Clc1ccc(c(c1)Nc1ccccc1)N(=O)=O	0.94	1.0
Compound_663	O=N(=O)c1cnc(c(c1)N(=O)=O)Cl	0.53	1.0
Compound_664	ClC(=O)c1cc(ccc1Cl)N(=O)=O	0.94	1.0
Compound_665	COC(=O)OCCN(c1cccc(c1)C)CCOC(=O)OC	0.6	1.0
Compound_666	O=CC#Cc1ccccc1	0.99	1.0
Compound_667	OCCNS(=O)(=O)c1cc(N)cc(c1C)C	0.05	0.0
Compound_668	COc1ccc2c(c1)n(CC(=O)O)c(c2C(=O)c1ccc(cc1)Cl)C	0.13	0.0
Compound_669	O=C(c1ccc(cc1)O)OC(C)(C)C	0.97	1.0
Compound_670	OCCN1CNC(=O)NC1	0.02	0.0
Compound_671	CCC(=O)NO	0.29	0.0
Compound_672	OCCS(=O)(=O)CCO	0.32	0.0
Compound_673	CCOC(=O)C(C(=O)OCC)Cc1ccc(c(c1)Cl)N	0.35	0.0
Compound_674	NC(=Nc1nc2c(s1)cccc2)N	0.41	0.0
Compound_675	CCCCOn1c(=O)c2cccc3c2c(c1=O)ccc3OC	0.16	0.0
Compound_676	C=CCC(C(=O)O)C(=O)O	0.35	0.0
Compound_677	Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N	0.91	1.0
Compound_678	CN(c1ccccc1)C(=O)CC(=O)C	0.24	0.0
Compound_679	O=C(Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O	0.49	0.0
Compound_680	Cc1ccc2c(c1Br)cccc2	0.99	1.0
Compound_681	CCCC#CCC	0.95	1.0
Compound_682	CCN(CCc1ccccn1)CC	0.08	0.0
Compound_683	CSCCSP(=O)(OC)OC	0.6	1.0
Compound_684	O=S(Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O	0.94	1.0
Compound_685	NCCCNCCCCCCCCCCCCCCCCCCc1ccccc1	0.06	0.0
Compound_686	CCCCC(=O)c1ccc(cc1)O	0.99	1.0
Compound_687	CCCCCCCC(=O)c1ccc(cc1)O	0.97	1.0
Compound_688	CCCCCCCCCCCCCCCCc1ccc(cc1)O	0.97	1.0
Compound_689	OC(=O)c1cc(S)c(cc1S)C(=O)O	0.33	0.0
Compound_690	CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1Br)NC(=O)C)Br	0.46	0.0
Compound_691	Oc1cccc(c1)N1CCCC1	0.17	0.0
Compound_692	Cc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.81	1.0
Compound_693	c1ccc(cc1)Cc1ccnc(c1)Cc1ccccc1	0.93	1.0
Compound_694	CCC(CN(C)C)(CO)CO	0.02	0.0
Compound_695	CCCNc1ccc(c[nH+]1)N(=O)=O	0.47	0.0
Compound_696	OCCNc1ccc(cn1)N(=O)=O	0.25	0.0
Compound_697	OCCN(c1ccc(cn1)N(=O)=O)C	0.12	0.0
Compound_698	CN1COCN(C1=S)C	0.35	0.0
Compound_699	[O-]P(=O)(C(=O)N)OCC	0.24	0.0
Compound_700	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cc(cc(c1C)N)S(=O)(=O)O	0.8	1.0
Compound_701	OCCNS(=O)(=O)c1cc(cc(c1C)C)N(=O)=O	0.04	0.0
Compound_702	Clc1ccc2c(c1)N(C(=O)C)c1ccccc1CC2	0.44	0.0
Compound_703	CCn1c(=CC=C2SC(=S)N(C2=O)CC(=O)O)sc2c1cccc2	0.13	0.0
Compound_704	CCN1C(=S)SC(=CC=c2oc3c(n2CC)cccc3)C1=O	0.12	0.0
Compound_705	CCn1ccc(=C2SC(=S)N(C2=O)CC)cc1	0.06	0.0
Compound_706	CCn1/c(=C/2\SC(=S)N(C2=O)c2ccccc2)/oc2c1cccc2	0.12	0.0
Compound_707	Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O	0.69	1.0
Compound_708	Clc1nc(Oc2ccc(cc2)S(=O)(=O)O)nc(n1)Nc1c(C)c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)c(c(c1C)S(=O)(=O)O)C	0.95	1.0
Compound_709	COc1cc(ccc1C(=O)O)N(=O)=O	0.41	0.0
Compound_710	ClP(C(C)(C)C)Cl	0.98	1.0
Compound_711	Clc1ccc2c(c1)C(C)(C)C(=N2)C	0.82	1.0
Compound_712	CC(=O)Oc1cccc2c1nccc2	0.93	1.0
Compound_713	CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1	0.2	0.0
Compound_714	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Br)cc(cc1S(=O)(=O)C)N(=O)=O)CC	0.74	1.0
Compound_715	COC(=O)c1cccoc1=O	0.6	1.0
Compound_716	C#CC1(O)C(C)CCCC1(C)C	0.24	0.0
Compound_717	Brc1c(Br)c(Br)c2c(c1Br)C(=O)n1c2nc2c3c1cccc3ccc2	0.05	0.0
Compound_718	OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCC#N	0.09	0.0
Compound_719	CC(=O)N1CN(CN(C1)C(=O)C)C(=O)C	0.14	0.0
Compound_720	CCOC(=O)C(C(=O)OCC)Cc1ccc(c(c1)Cl)N(=O)=O	0.94	1.0
Compound_721	Cc1cc(C)c(c(c1C)C(=O)O)C	0.63	1.0
Compound_722	COC(=O)c1cc(OC)c(c(c1)OC)Br	0.96	1.0
Compound_723	COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_724	CCOC(=O)C(=O)CC(C)C	0.82	1.0
Compound_725	CN(c1ccc2c(c1)[nH]c(=O)cc2C)C	0.14	0.0
Compound_726	CNc1cc2oc(=O)cc(c2cc1C)C	0.95	1.0
Compound_727	C[NH+]1CCCN(CC1)C(=S)SSC(=S)N1CCC[NH+](CC1)C	0.04	0.0
Compound_728	CC(OC(=O)Nc1cccc(c1)C)C	0.93	1.0
Compound_729	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)NC(=O)CC(=O)C(C)(C)C)Cl)C(CC)(C)C)(C)C	0.09	0.0
Compound_730	NCC(=O)OC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl	0.02	0.0
Compound_731	CC(NS(=O)(=O)Cl)C	0.9	1.0
Compound_732	CCOc1cc(C)ccc1OCC	0.64	1.0
Compound_733	OC(=O)C(c1ccccc1)C(=O)O	0.08	0.0
Compound_734	O=Cc1cc(O)cc(c1)O	0.95	1.0
Compound_735	CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC	0.46	0.0
Compound_736	N#CCCN1CCCC1	0.34	0.0
Compound_737	Clc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O	0.7	1.0
Compound_738	O=C(Nc1ccc(cc1)N)CCCCC(=O)Nc1ccc(cc1)N	0.62	1.0
Compound_739	CCCCCCCCCCCC#C	0.99	1.0
Compound_740	CC(=O)OCCN(c1cccc(c1)N)CCOC(=O)C	0.12	0.0
Compound_741	Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)C(=O)O	0.17	0.0
Compound_742	c1ccc2c(c1)Sc1c(N2)nccc1	0.59	1.0
Compound_743	Nc1cc(N(=O)=O)c(cc1Cl)N	0.75	1.0
Compound_744	ClCC(=O)N(c1ccccc1)C	0.89	1.0
Compound_745	O=N(=O)c1ccc2c(c1)OCO2	0.96	1.0
Compound_746	NCc1ccc2c(c1)OCO2	0.57	1.0
Compound_747	c1ccc2c(c1)Oc1c(O2)cccc1	0.99	1.0
Compound_748	CC(c1ccc(cc1)Cl)C	0.97	1.0
Compound_749	CCCCCCCCCC(=O)CCC	0.96	1.0
Compound_750	CC(=O)Nc1cc(Cl)ccc1Cl	0.95	1.0
Compound_751	NNc1ccc(cc1C(=O)O)S(=O)(=O)O	0.76	1.0
Compound_752	Cc1ccc(cc1)OCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.58	1.0
Compound_753	C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N	0.16	0.0
Compound_754	C1CCC(CC1)P(C1CCCCC1)C1CCCCC1	0.98	1.0
Compound_755	C=CC1=CCCCC1	0.97	1.0
Compound_756	Cn1c(nc2c1cccc2)c1ccccc1	0.09	0.0
Compound_757	CCCCc1ccc(cc1)N=Cc1ccc(cc1)OC	0.84	1.0
Compound_758	CC(=O)Nc1ccc(cc1)OC(=O)C	0.91	1.0
Compound_759	Cc1ccc(c2c1nccc2)C	0.99	1.0
Compound_760	BrCCCC(=O)O	0.69	1.0
Compound_761	ClCCNC(=O)CC(=O)C	0.23	0.0
Compound_762	ClNC(C)C	0.97	1.0
Compound_763	CCCCCCCCCCCC(=O)Oc1c(Cl)cc(cc1Cl)Cl	0.92	1.0
Compound_764	COCC(C=O)(C)C	0.71	1.0
Compound_765	CCC(OO)(OO)C	0.64	1.0
Compound_766	O=Cc1ccccc1I	0.99	1.0
Compound_767	CNC(=O)Oc1ccccc1C(C)(C)C	0.97	1.0
Compound_768	S=C=NCCCc1ccccc1	0.4	0.0
Compound_769	NC1=NC(=NC(=O)C1)N	0.05	0.0
Compound_770	C=CC(=O)NCN(C)C	0.48	0.0
Compound_771	Clc1cc(Cl)c(c(c1)S(=O)(=O)[O-])O	0.56	1.0
Compound_772	C=Cc1ccc(cc1)OC(=O)C	0.97	1.0
Compound_773	CCSCC(C(=O)O)N	0.01	0.0
Compound_774	OCCCc1ccncc1	0.23	0.0
Compound_775	CCCCCCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.92	1.0
Compound_776	CCCCCCCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.93	1.0
Compound_777	Cc1[nH]c(=O)[nH]c(=O)c1C	0.1	0.0
Compound_778	Clc1ccc(c(c1)Cl)Oc1ccccc1N	0.98	1.0
Compound_779	CCCCCc1ccc(cc1)C(=O)OC	0.94	1.0
Compound_780	Clc1c(N(=O)=O)c(Cl)c(c(c1N(=O)=O)Cl)N(=O)=O	0.96	1.0
Compound_781	BrCC(=O)c1ccc(cc1Cl)Cl	0.94	1.0
Compound_782	O=Cc1cc(I)cc(c1O)I	0.99	1.0
Compound_783	BrCC(=O)c1ccc(cc1)OC	0.99	1.0
Compound_784	CCOC(=O)C(CO)N	0.05	0.0
Compound_785	COC(=O)[C@H](CCCCN)N	0.06	0.0
Compound_786	Brc1ccc2c(c1)OCO2	1.0	1.0
Compound_787	CCCCCCCOc1ccc(cc1)N=N(=O)c1ccc(cc1)OCCCCCCC	0.69	1.0
Compound_788	OC(=O)CCN1CCCCC1	0.02	0.0
Compound_789	S=c1cccc[nH]1	0.54	1.0
Compound_790	S=c1ccc2c([nH]1)cccc2	0.66	1.0
Compound_791	CCOC(=O)CC(=O)c1ccncc1	0.7	1.0
Compound_792	COCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCOC	0.47	0.0
Compound_793	NC(=N)Sc1c[nH]c2c1cccc2	0.44	0.0
Compound_794	Clc1cc(Cl)c(c(c1O)Cl)O	0.94	1.0
Compound_795	ClCCNC(=O)c1ccccc1	0.33	0.0
Compound_796	CCCCOC(=O)c1ccc(cc1)C(=O)OCc1ccccc1	0.95	1.0
Compound_797	CCCNCC1CC1	0.88	1.0
Compound_798	BrC=C(Br)C	0.93	1.0
Compound_799	COc1cccnc1C	0.94	1.0
Compound_800	CCCCCCCCCOC(=O)CCC	0.95	1.0
Compound_801	COc1ccc(cc1NCCC#N)NC(=O)C	0.08	0.0
Compound_802	CCCN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)CCC	0.09	0.0
Compound_803	N#CCC(=C)CCC=C(C)C	0.33	0.0
Compound_804	NCCCN1C(=O)N(C(C1=O)(C)C)CCCN	0.04	0.0
Compound_805	O=S1(=O)CCCS(=O)(=O)C1	0.6	1.0
Compound_806	OCC(COC(=O)C=C)(C)C	0.83	1.0
Compound_807	CC(=O)c1ccc(c(c1)Cl)Cl	0.95	1.0
Compound_808	Nc1cc2c(c3c1cccc3)ccc1c2cccc1	1.0	1.0
Compound_809	CCOC(=O)CN(CC)CC	0.33	0.0
Compound_810	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCc1ccccc1	0.61	1.0
Compound_811	CCCCCCCCCCCCCCCCCC(=O)OC1C(COC1C(CO)O)OC(=O)CCCCCCCCCCCCCCCCC	0.5	0.0
Compound_812	OC(=O)CNC(=O)c1ccc(cc1)N(=O)=O	0.12	0.0
Compound_813	n1ccc(cc1)SSc1ccncc1	0.59	1.0
Compound_814	Clc1ccnc(c1)Cl	0.98	1.0
Compound_815	CCN(c1cccc(c1)C)CCOC(=O)CCCCC(=O)OCCN(c1cccc(c1)C)CC	0.41	0.0
Compound_816	CC(=O)Nc1cc(Cl)ccc1O	0.58	1.0
Compound_817	C=CC(=C)CCCC(Cl)(C)C	0.64	1.0
Compound_818	OC1CC(C)(C)CC(C1)(C)C	0.54	1.0
Compound_819	OCCS(=O)(=O)c1ccc(cc1)NN	0.6	1.0
Compound_820	ClCCCCOc1ccccc1	0.75	1.0
Compound_821	CC1=CC=CC1	0.88	1.0
Compound_822	OCC=C1CCCC(C1)(C)C	0.09	0.0
Compound_823	CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC	0.08	0.0
Compound_824	CCCCCCCCCCCCCCCCCC(=O)OC1COC2C1OCC2O	0.89	1.0
Compound_825	NCCCCCC(CCCCCN)N	0.27	0.0
Compound_826	CC(OCCOC(C)(C)C)(C)C	0.54	1.0
Compound_827	CCCCCNc1ccccc1	0.51	1.0
Compound_828	CCOC(=O)SCl	0.96	1.0
Compound_829	COC(=O)SCl	0.88	1.0
Compound_830	CCOc1cccc(c1)Cl	0.88	1.0
Compound_831	CCOc1cccc(c1)Br	0.94	1.0
Compound_832	Nc1ccc(cc1)Oc1cccc(c1)N	0.98	1.0
Compound_833	Cc1cc(c(cc1S(=O)(=O)O)N)S(=O)(=O)O	0.51	1.0
Compound_834	CN1CCN(CC1)c1ccc(cc1)C(=O)C	0.02	0.0
Compound_835	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)Br	0.08	0.0
Compound_836	CC(=O)Oc1ccc(cc1)C(C)C	0.98	1.0
Compound_837	CCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_838	CCCCCCCCCCCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_839	NC(=O)CCN(CCC(=O)N)CCC(=O)N	0.03	0.0
Compound_840	NCCCNCCCCCCNCCCN	0.46	0.0
Compound_841	CCCOc1nc(Cl)nc(n1)Cl	0.85	1.0
Compound_842	C=CCOc1nc(Cl)nc(n1)Cl	0.69	1.0
Compound_843	CC(CCCCCOC(=O)CCSCCC(=O)OCCCCCC(C)C)C	0.92	1.0
Compound_844	Clc1ccc(c(c1)Cl)N=C(Cl)Cl	0.7	1.0
Compound_845	COc1cc(N)c(cc1S(=O)(=O)CCOS(=O)(=O)O)OC	0.54	1.0
Compound_846	C=Cc1c2=Cc3[nH]c(c(c3C=O)CC)C=C3N=C(C(=C4N=C(C=c(c1C)[nH]2)[C@@H](C)[C@@H]4CCC(=O)O)CC(=O)O)C(=C3C)C(=O)O	0.02	0.0
Compound_847	OCCC(c1ccncc1)CCO	0.16	0.0
Compound_848	O=C1CCCCCN1C(=O)c1ccc(cc1)C(=O)N1CCCCCC1=O	0.02	0.0
Compound_849	CCCCCCCCCCOc1ccc(cc1OCC)NC=C(C(=O)OCC)C(=O)OCC	0.49	0.0
Compound_850	CC(=O)OCCN(c1cccc(c1)Cl)CCOC(=O)C	0.84	1.0
Compound_851	COCN1CCN(C1=O)COC	0.42	0.0
Compound_852	O=C1CCc2c(O1)ccc(c2)O	0.98	1.0
Compound_853	CCCCN1CNC(=S)NC1	0.26	0.0
Compound_854	CN(C(=O)CCCOC(=O)C(Oc1ccc(cc1)Cl)(C)C)C	0.29	0.0
Compound_855	CCC(C(=O)OC)C(=O)OC	0.61	1.0
Compound_856	CCCCCCCCCCCCCCCC(=O)OCCCCCCC	0.95	1.0
Compound_857	CCCCCCCCCCCCCCCCCCC(=O)OCCCC	0.95	1.0
Compound_858	CCCCCCCCCCCCCCCCCCCC(=O)OCC(C)C	0.94	1.0
Compound_859	CCCCCCCCCCCCCCCCCCCC(=O)OCCCC	0.95	1.0
Compound_860	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC	0.95	1.0
Compound_861	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(C)C	0.94	1.0
Compound_862	CCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCCC	0.83	1.0
Compound_863	CCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCC	0.8	1.0
Compound_864	CCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCC	0.8	1.0
Compound_865	CCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCC	0.8	1.0
Compound_866	CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCC	0.8	1.0
Compound_867	CCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCC	0.8	1.0
Compound_868	CCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCC	0.8	1.0
Compound_869	CCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCC	0.8	1.0
Compound_870	CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCC	0.8	1.0
Compound_871	CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCC	0.8	1.0
Compound_872	CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCC	0.83	1.0
Compound_873	CCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCC	0.83	1.0
Compound_874	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC	0.95	1.0
Compound_875	COC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC	0.87	1.0
Compound_876	COc1cc(OC)ccc1NC(=O)c1cc2ccccc2cc1O	0.78	1.0
Compound_877	NCC(CO)(C)C	0.05	0.0
Compound_878	O=C(OOC(C)(C)C)CCC(C)(C)C	0.6	1.0
Compound_879	C=CS(=O)(=O)COCS(=O)(=O)C=C	0.87	1.0
Compound_880	OCCNC(=O)c1cc(CC=C)cc(c1O)OC	0.11	0.0
Compound_881	COc1c(OC)cc(cc1OC)Br	0.94	1.0
Compound_882	ClCC(=O)N(C)C	0.8	1.0
Compound_883	COC(=O)c1cc(OC)c(cc1N)OC	0.95	1.0
Compound_884	OC(=O)CSc1ccc(cc1C(=O)O)N(=O)=O	0.24	0.0
Compound_885	COC(=O)c1cc(ccc1SCC(=O)OC)N(=O)=O	0.88	1.0
Compound_886	CCCc1ccc2c(c1S(=O)(=O)O)cccc2	0.73	1.0
Compound_887	CCCCCCCCc1ccc(cc1)OP(=O)(O)O	0.58	1.0
Compound_888	Nc1ccc(cc1N)Oc1ccc(c(c1)N)N	0.84	1.0
Compound_889	Cc1cccc(c1)N(C(=O)N)C(C)C	0.54	1.0
Compound_890	O=N(=O)c1cc(Cl)c(c(c1Cl)N(=O)=O)Cl	0.84	1.0
Compound_891	COc1cc2c3c4c1c1c(OC)cc5c6c1c(c4ccc3c(c1c2cccc1)OS(=O)(=O)O)ccc6c(c1c5cccc1)OS(=O)(=O)O	0.84	1.0
Compound_892	COC(=O)c1cc(OC)c(cc1N(=O)=O)OC	0.92	1.0
Compound_893	COc1cc(SCC(=O)O)c(cc1OC)C(=O)O	0.25	0.0
Compound_894	CCCCCCC(=O)CBr	0.95	1.0
Compound_895	O=C1NCCS1	0.16	0.0
Compound_896	O=C(C(Cl)(Cl)Cl)OCc1ccccc1	0.94	1.0
Compound_897	N#Cc1ccc(cc1N(=O)=O)C	0.95	1.0
Compound_898	N#Cc1ccc(cc1N)C	0.97	1.0
Compound_899	CCC1=C(CC)C2=Cc3[nH]c(c(c3CC)CC)C=c3[nH]c(=CC4=NC(=CC1=N2)C(=C4CC)CC)c(CC)c3CC	0.55	1.0
Compound_900	O=c1ncnc2c1n[nH][nH]2	0.04	0.0
Compound_901	ClCCC(=O)Nc1cccc(c1)N(CC)CC	0.59	1.0
Compound_902	CC(CC(C#N)(N)C)C	0.48	0.0
Compound_903	Oc1cccc2c1c1nc3ccc4c(c3[nH]c1cc2)c(=O)ccc4	0.88	1.0
Compound_904	Cc1csc(n1)Cl	0.99	1.0
Compound_905	CC(CC1=NCCS1)C	0.24	0.0
Compound_906	CC(CCCCCCOS(=O)(=O)[O-])C	0.7	1.0
Compound_907	Cc1ccc(cc1)S(=O)(=O)Nc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N	0.42	0.0
Compound_908	Oc1ccc(cc1)c1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)cc(c1O)S(=O)(=O)O	0.98	1.0
Compound_909	ClC/C=C/c1ccccc1	0.93	1.0
Compound_910	OC(=O)CCNC1CCCCC1	0.01	0.0
Compound_911	C=CCN1CCCC1=O	0.14	0.0
Compound_912	O=C1Oc2c(C1)cc(cc2)O	0.97	1.0
Compound_913	Oc1cc(cc(c1)C(C)C)C(C)C	0.96	1.0
Compound_914	NCCNC(=O)c1cc2ccccc2cc1O	0.03	0.0
Compound_915	CCCCCCCCSCCCCCCCC	0.98	1.0
Compound_916	COc1ccc(cc1)c1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)cc(c1O)S(=O)(=O)O	0.98	1.0
Compound_917	Nc1ccc(c(c1)N(=O)=O)Cc1ccc(cc1N(=O)=O)N	0.88	1.0
Compound_918	COC1(C)CCC(CC1)C(OC)(C)C	0.55	1.0
Compound_919	COC1(C)CCC(CC1)C(=C)C	0.36	0.0
Compound_920	BrCCCCC=C	0.91	1.0
Compound_921	BrCCCCCCC=C	0.89	1.0
Compound_922	N#CCCNNc1ccccc1	0.19	0.0
Compound_923	OCCN1CNC(=S)NC1	0.09	0.0
Compound_924	CCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_925	CCCc1ccc(cc1)N	0.96	1.0
Compound_926	CCCCc1ccccc1N	0.18	0.0
Compound_927	COC(CNc1ccccc1)OC	0.19	0.0
Compound_928	OCCCCS(=O)(=O)O	0.09	0.0
Compound_929	BrCCS(=O)(=O)[O-]	0.81	1.0
Compound_930	O=CC1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.04	0.0
Compound_931	CCOC(=O)COc1ccc(cc1C)Cl	0.86	1.0
Compound_932	CCCOC(=O)COc1ccc(cc1C)Cl	0.83	1.0
Compound_933	CC(OC(=O)COc1ccc(cc1C)Cl)C	0.76	1.0
Compound_934	N#CC(=Cc1ccccc1)C#N	0.93	1.0
Compound_935	O=CN(C(C)C)C(C)C	0.7	1.0
Compound_936	CCC(=O)c1ccc2c(c1)ccc(c2)OC	0.98	1.0
Compound_937	COC(=O)c1ccc(cc1)/C=C/c1oc2c(n1)cc(c(c2)C)C	0.7	1.0
Compound_938	O=C1C=CC(=O)N1c1ccc(cc1)c1nc2c([nH]1)cccc2	0.02	0.0
Compound_939	CC(=O)Nc1ccc(cc1)S(=O)(=O)N=CNNc1oc(c(n1)C)C	0.18	0.0
Compound_940	ONC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl	0.01	0.0
Compound_941	O=C(c1ccccc1)N1C=CC(C=C1)c1c[nH]c2c1cccc2	0.19	0.0
Compound_942	CC(=O)OCCN(c1cccc(c1)NC(=O)C)CCOC(=O)C	0.17	0.0
Compound_943	S=C=Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O	0.83	1.0
Compound_944	N#Cc1cc(C)c(n(c1=O)C)O	0.07	0.0
Compound_945	CCCN(C(=O)Cl)CCC	0.87	1.0
Compound_946	CCCCN(CCCC)CCCCCCN(CCCC)CCCC	0.74	1.0
Compound_947	CC(c1nnc(s1)N)C	0.77	1.0
Compound_948	NCCc1c[nH]c2c1cc(F)cc2	0.02	0.0
Compound_949	OCc1cc(C)cc(c1)C	0.41	0.0
Compound_950	CCC(C(=O)OC)(C(=O)OC)CC	0.78	1.0
Compound_951	COc1ccc(cc1)N(c1ccc(cc1)OC)C	0.98	1.0
Compound_952	c1ccc2c(c1)noc2	0.8	1.0
Compound_953	ClCCc1ccc(c(c1)OC)OC	0.77	1.0
Compound_954	c1cnc2c(c1)cc[nH]2	0.69	1.0
Compound_955	Cc1cc(C)c(c2c1cccc2)C	0.99	1.0
Compound_956	CCn1c(=CC=C2SC(=NC2=O)N(c2ccccc2)c2ccccc2)sc2c1cccc2	0.06	0.0
Compound_957	CC(=O)Nc1ccc(cc1)C(=O)C	0.96	1.0
Compound_958	CC(=O)Nc1nccs1	0.35	0.0
Compound_959	S=C=Nc1ccc(cc1)C#N	0.75	1.0
Compound_960	CCCCCCCCCc1cccc2c1cccc2	0.9	1.0
Compound_961	c1ncc2c(c1)scc2	0.97	1.0
Compound_962	NCCCNCCCOCCCCCC(C)C	0.43	0.0
Compound_963	C=C(C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	0.99	1.0
Compound_964	CC(CCCCCCCCCCC(=O)O)C	0.67	1.0
Compound_965	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C	0.0	0.0
Compound_966	O=c1ccc2c(o1)ccc(c2)N(=O)=O	0.96	1.0
Compound_967	Cc1cn2nc(nc2n(c1=O)CCC)N	0.04	0.0
Compound_968	Oc1cccc(c1)N1CCOCC1	0.48	0.0
Compound_969	CCCC(=O)Nc1c(I)cc(c(c1I)CC(C(=O)O)CC)I	0.03	0.0
Compound_970	c1ccc2c(c1)non2	0.54	1.0
Compound_971	c1ccc2c(c1)nsn2	0.88	1.0
Compound_972	CCCCC1(CN2CCN(CC2)C)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.02	0.0
Compound_973	c1cnc2c(c1)[nH]cn2	0.4	0.0
Compound_974	CCc1cc2c(c3c1cccc3)ccc1c2cccc1	0.99	1.0
Compound_975	COC(CN1C(=O)c2c(C1=O)cccc2)OC	0.22	0.0
Compound_976	c1ccc2c(c1)ocn2	0.84	1.0
Compound_977	CCCCOc1ccccn1	0.54	1.0
Compound_978	CCC(C(=O)Cl)CC	0.97	1.0
Compound_979	c1ccc2c(c1)snn2	0.84	1.0
Compound_980	CCNC(C(C)C)C	0.25	0.0
Compound_981	CNc1n[nH]c(=S)s1	0.2	0.0
Compound_982	Cn1c2ccccc2c2c1CCCC2=O	0.15	0.0
Compound_983	CCCCOC(=O)CCCl	0.97	1.0
Compound_984	N#CCc1ccccn1	0.96	1.0
Compound_985	CCOC(=O)Cc1ccccn1	0.29	0.0
Compound_986	B1Oc2c(O1)cccc2	0.67	1.0
Compound_987	CNC(=S)NCc1ccccc1	0.29	0.0
Compound_988	CC(Oc1ccccc1)C	0.98	1.0
Compound_989	N#CCCOCCN(c1ccccc1)CCC#N	0.49	0.0
Compound_990	ClC(=O)c1cccc(c1)C(Cl)(Cl)Cl	0.9	1.0
Compound_991	NCCCCN(CC)CC	0.56	1.0
Compound_992	CCC(=O)Cc1ccccc1OC	0.92	1.0
Compound_993	CCCCOC(=O)CNC(=O)C	0.39	0.0
Compound_994	Oc1ccc2c(c1CN1CCOCC1)cccc2	0.03	0.0
Compound_995	OC(=O)Cc1ccco1	0.36	0.0
Compound_996	N#CCCN(c1ccc(c(c1)C)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)O)CC	0.89	1.0
Compound_997	ClCc1cc(Cl)ccc1Cl	0.89	1.0
Compound_998	BrCc1ccc(cc1)OC	0.99	1.0
Compound_999	Cc1nnc(s1)C	0.88	1.0
Compound_1000	CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.01	0.0