Index	SMILES	Probability	Label
Compound_1	COC(=O)C(=O)c1ccc(cc1)O	0.83	1.0
Compound_2	COCCN(c1ccc(c(c1)C)N)CC	0.73	1.0
Compound_3	CCCCC(=O)NN	0.85	1.0
Compound_4	[O-]C(=O)CC(=O)OC	0.24	0.0
Compound_5	CCCCCCCc1ccc(cc1)C(=O)O	0.73	1.0
Compound_6	Brc1cnc(=O)[nH]c1	0.05	0.0
Compound_7	[S-]c1cc(C)cc(c1)C	0.95	1.0
Compound_8	CCOC(=O)C(Cl)(F)F	0.96	1.0
Compound_9	CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.51	1.0
Compound_10	C=CCOC(=O)C(F)(F)F	0.97	1.0
Compound_11	CC(c1ccc2c(c1)CCC2(C)C)(C)C	0.8	1.0
Compound_12	Cc1ccccc1Oc1ccccc1N	0.95	1.0
Compound_13	COc1cc(CCl)cc(c1OC)OC	0.8	1.0
Compound_14	COc1cc(CO)cc(c1OC)OC	0.55	1.0
Compound_15	CC(=O)Nc1cc(Cl)c(cc1Cl)N(=O)=O	0.84	1.0
Compound_16	OC[C@H]1O[C@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)O	0.74	1.0
Compound_17	O=N(=O)c1cc(cc(c1Nc1ccc(cc1)N(=O)=O)N(=O)=O)N(=O)=O	0.94	1.0
Compound_18	ClCCCC(=O)c1ccc(cc1)C	0.92	1.0
Compound_19	CC(Nc1nc(nc2c1nnc1n2nc2c1cc(cc2)N(=O)=O)N(C)C)C	0.76	1.0
Compound_20	CNS(=O)(=O)c1cccc2c1ccc(c2N=Nc1ccc(cc1Cl)N(=O)=O)N	0.63	1.0
Compound_21	Cc1cc(N)nc(c1)N	0.65	1.0
Compound_22	CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)OC	0.96	1.0
Compound_23	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC	0.96	1.0
Compound_24	CCCCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)OC(=O)CCCCC	0.98	1.0
Compound_25	CC(c1[nH][nH]c(=S)n1)(C)C	0.58	1.0
Compound_26	CNC(=S)NNC(=S)NC	0.35	0.0
Compound_27	Clc1ccc(cc1Cl)S(=O)(=O)C	0.99	1.0
Compound_28	O=C1C=CC(=NNc2ccc(cc2)Nc2ccc(cc2N(=O)=O)S(=O)(=O)O)C(=C1)C	0.76	1.0
Compound_29	Clc1ccc(c(c1)Cl)Oc1ccccc1N(=O)=O	0.97	1.0
Compound_30	CCOc1cc(ccc1OCC)CC(=O)O	0.72	1.0
Compound_31	CCN(C(=O)N(c1ccc(cc1)N(=O)=O)CC)c1ccc(cc1)N(=O)=O	0.74	1.0
Compound_32	CCNc1ccc(cc1N(=O)=O)N(=O)=O	0.65	1.0
Compound_33	Cc1ccnc2c1cccc2O	0.97	1.0
Compound_34	COc1cccc(c1C#N)N(=O)=O	0.96	1.0
Compound_35	O=C(OC(=O)C)CCCCC(=O)OC(=O)C	0.62	1.0
Compound_36	NCCCNCc1ccccc1C	0.07	0.0
Compound_37	N#Cc1ccc(cc1N)Cl	0.97	1.0
Compound_38	CC1(C)CC(C)(C)CC(C1)(C)O	0.4	0.0
Compound_39	CCCCOOCCCC	0.97	1.0
Compound_40	COc1cc(C)ccc1N(=O)=O	0.97	1.0
Compound_41	Brc1c(OCc2ccccc2)c(Br)c(c(c1Br)Br)Br	0.98	1.0
Compound_42	CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CC=C2C(=O)C)C)C1)C	0.37	0.0
Compound_43	COc1ccc(c(n1)Cl)N(=O)=O	0.7	1.0
Compound_44	Cc1c(C)c(C)c(c(c1C)I)C	0.98	1.0
Compound_45	OCCN(c1ccc(cc1)OC)CC	0.55	1.0
Compound_46	CCc1cc(C)ccc1O	0.96	1.0
Compound_47	O=n1ccc(cc1)C(=O)N	0.05	0.0
Compound_48	CCCCOc1ccc(cc1)OCC(=O)O	0.97	1.0
Compound_49	OC(=O)COc1ccc(cc1)OCc1ccccc1	0.79	1.0
Compound_50	O=C1C=CC(=NNc2ccc(cc2)N=Nc2ccc(cc2)N(=O)=O)C=C1	0.89	1.0
Compound_51	CCCCC(OC(=O)C)CCCC	0.85	1.0
Compound_52	BrCC1(CBr)COP(OC1)Cl	0.96	1.0
Compound_53	BrCC1(CBr)COP(=O)(OC1)Oc1c(Br)cc(cc1Br)Br	0.97	1.0
Compound_54	CC(OC(=O)N(C)C)C	0.85	1.0
Compound_55	Cc1c(CSCCN)nc[nH]1	0.04	0.0
Compound_56	Nc1ccc(cc1)C(=N)N	0.23	0.0
Compound_57	O=C1CCC(=O)C1	0.94	1.0
Compound_58	Clc1cccc2c1c(=O)c1c(s2)cccc1	0.89	1.0
Compound_59	CCCCCCCC(=O)Nc1ccc(cc1OC)C(c1ccc(cc1C)N(CC)CC)c1ccc(cc1C)N(CC)CC	0.45	0.0
Compound_60	CCCCNCCCCCCN	0.93	1.0
Compound_61	O=C1C(c2ccc3c(n2)ccc(c3)S(=O)(=O)O)C(=O)c2c1cccc2	0.95	1.0
Compound_62	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1OC(=O)C)C	0.02	0.0
Compound_63	O=C1C(=CC(=C(c2ccccc2C(=O)[O-])c2cc(I)c(c(c2)I)[O-])C=C1I)I	0.86	1.0
Compound_64	O=C1NC(=O)c2c1cc(c(c2)Cl)S(=O)(=O)N	0.1	0.0
Compound_65	O=C1CCC2(C(=C1)CCC1C2C(O)CC2(C1CC[C@]2(O)C(=O)COP(=O)(O)O)C)C	0.03	0.0
Compound_66	OCCN(Cc1ccccc1O)CCO	0.09	0.0
Compound_67	CCCCCCCCCCCCc1cccc2c1cccc2	0.92	1.0
Compound_68	N#Cc1ccc2c(c1)Nc1c(S2)cccc1	0.5	0.0
Compound_69	CCN(c1ccc2c(c1)Oc1c(C32c2ccccc2C(=O)N3c2ccccc2)ccc(c1)N(CC)CC)CC	0.4	0.0
Compound_70	COCCN=C=S	0.45	0.0
Compound_71	O=C(c1ccc(c(c1)C)C)C1CC1	0.96	1.0
Compound_72	O=C(c1ccc(cc1)C(C)(C)C)C1CC1	0.99	1.0
Compound_73	CCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.97	1.0
Compound_74	CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.98	1.0
Compound_75	CCCCCCc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.67	1.0
Compound_76	CCCc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.73	1.0
Compound_77	OC(=O)Cc1ccc(c(c1)Br)O	0.9	1.0
Compound_78	BrCCCC=O	0.87	1.0
Compound_79	COC(CN(C)C)OC	0.15	0.0
Compound_80	O=N(=O)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O	1.0	1.0
Compound_81	Clc1ccc(cc1)OP(=O)(Oc1ccc(cc1)Cl)Oc1ccc(cc1)Cl	0.93	1.0
Compound_82	CCOC(=O)CNc1c(CC)cccc1CC	0.38	0.0
Compound_83	Cc1cc2Oc3ccccc3Cc2c(c1)C	0.98	1.0
Compound_84	Cc1cc2Cc3ccccc3Oc2c(c1)C	0.99	1.0
Compound_85	COc1ccc(cc1)c1nnc(o1)c1cccc2c1cccc2	0.63	1.0
Compound_86	COc1ccc(cc1)c1nnc(o1)c1ccc2c(c1)cccc2	0.63	1.0
Compound_87	N#[N+]c1c(Cl)cccc1Cl	0.99	1.0
Compound_88	Clc1cc(ccc1N=Nc1c(N)ccc2c1cccc2S(=O)(=O)N)N(=O)=O	0.54	1.0
Compound_89	CC1CC2C(CC1O)C2(C)C	0.25	0.0
Compound_90	CC(C1CCCC1)C	0.59	1.0
Compound_91	Cc1ccc2c(c1C)c(C)ccc2	0.99	1.0
Compound_92	CCOC(=O)C1=C(CCCC1)NCc1ccccc1	0.25	0.0
Compound_93	OCCSCc1ccccc1	0.87	1.0
Compound_94	COC(=O)CCC(=O)O	0.15	0.0
Compound_95	Cc1ccc(c(c1)C(=O)Cl)N(=O)=O	0.85	1.0
Compound_96	ClC(=O)c1ccc(c(c1)N(=O)=O)Cl	0.77	1.0
Compound_97	O=C1c2ccccc2c2c1cccn2	0.96	1.0
Compound_98	CCOc1nc(C)nc(n1)N	0.72	1.0
Compound_99	NCCNCCNC(=O)CCCO	0.12	0.0
Compound_100	CCCS(=O)(=O)c1c(Cl)cnc(c1Cl)Cl	0.74	1.0
Compound_101	CCOC(=O)N(CO)CO	0.73	1.0
Compound_102	OCCNc1cc(C)c(c(n1)NCCO)C#N	0.01	0.0
Compound_103	BrCCCC(=O)C	0.93	1.0
Compound_104	CC(Cc1ccc(cc1)C(=O)C)C	0.99	1.0
Compound_105	[O-]c1cc(C)nc2[n+]1cn[nH]2	0.09	0.0
Compound_106	CN(CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O)C	0.02	0.0
Compound_107	CCCCCCCCCCCCCCCCCC(=O)N(C)C	0.96	1.0
Compound_108	CCCCCCCCCCCCCCCC(=O)N(C)C	0.96	1.0
Compound_109	CCCCCNC(=O)N	0.53	1.0
Compound_110	COCC(=O)Cl	0.96	1.0
Compound_111	Brc1c[nH+]c(c(c1)N)N	0.65	1.0
Compound_112	CCCCCCCCN(CCCCCCCC)CCCN	0.65	1.0
Compound_113	OP(=O)(C=Cc1ccccc1)O	0.71	1.0
Compound_114	CC(c1cc(ccc1c1ccccc1)Nc1ccc(c(c1)C(C)C)c1ccccc1)C	0.99	1.0
Compound_115	CCCCCCCCCCCCCCCCCCNC(=O)N1CC1	0.52	1.0
Compound_116	CC(Nc1scnn1)(C)C	0.53	1.0
Compound_117	COC(=O)C(C(=O)C)(C)C	0.64	1.0
Compound_118	Oc1c(cccc1Cl)Cc1ccccc1	0.93	1.0
Compound_119	OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.05	0.0
Compound_120	COC(=O)C(=O)C(C)(C)C	0.6	1.0
Compound_121	Cn1c(C)n[nH]c1=S	0.22	0.0
Compound_122	Nc1ccc(cc1)OCCN1CCCCC1	0.19	0.0
Compound_123	CC(CN(C(=O)Cl)CC(C)C)C	0.8	1.0
Compound_124	O=c1nc(C)[nH]c(c1OS(=O)(=O)O)N	0.06	0.0
Compound_125	CCN(c1ccccc1)CCOC(=O)C	0.76	1.0
Compound_126	CCOc1c(cnn(c1=O)C)N1CCOCC1	0.01	0.0
Compound_127	O=C(CC(C)(C)C)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.67	1.0
Compound_128	O=C(c1ccc(cc1)I)N[C@H](C(=O)O)CCC(=O)O	0.04	0.0
Compound_129	CCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCOC(=O)c1ccccc1	0.89	1.0
Compound_130	CCCCCCCCCC1(C)OCCO1	0.95	1.0
Compound_131	COc1ccc(c(c1C)C)C=O	0.99	1.0
Compound_132	O=N(=O)c1ccc2c(c1O)C(=O)c1c(C2=O)c(ccc1O)N(=O)=O	0.87	1.0
Compound_133	CC=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.92	1.0
Compound_134	COc1c(cc2c(c1Cc1c(OC)c(cc3c1cccc3)C(=O)Cl)cccc2)C(=O)Cl	0.95	1.0
Compound_135	CCCCc1ccc2c(c1C)cccc2	0.9	1.0
Compound_136	CC(c1ccc2c(c1)ccc(c2)C(C)(C)C)(C)C	1.0	1.0
Compound_137	O=C(c1ccc(c(c1)N)N)c1ccccc1	0.86	1.0
Compound_138	ClCC(=O)CC(=O)Nc1ccccc1	0.42	0.0
Compound_139	NC(=O)CC(=O)CCl	0.32	0.0
Compound_140	NC1=C(Cl)C(=O)C(=C(C1=O)Cl)N	0.05	0.0
Compound_141	NNS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C	0.43	0.0
Compound_142	CCN(c1ccccc1)C(=O)CCl	0.94	1.0
Compound_143	Cc1cc(C)[nH]c(=O)c1C(=O)N	0.07	0.0
Compound_144	SCc1ccc(cc1)C(=O)[O-]	0.86	1.0
Compound_145	CC(C(=O)Cl)C1CCCCC1	0.97	1.0
Compound_146	N#CCc1cc(C)cc(c1)C	0.87	1.0
Compound_147	CCOC(=O)c1c[nH]c2c(c1=O)ccc(c2)C(F)(F)F	0.39	0.0
Compound_148	ClCC(=O)Nc1ccc(cc1C)C	0.86	1.0
Compound_149	NNC(=O)c1cccc(c1)Br	0.96	1.0
Compound_150	CCCN1C(=S)SCC1=O	0.34	0.0
Compound_151	OCCNc1ccccc1O	0.05	0.0
Compound_152	BrCc1ccc(o1)C=O	0.97	1.0
Compound_153	BrCc1cc(ccc1OC)N(=O)=O	0.97	1.0
Compound_154	CCC(c1ccccc1)(N(C)C)COC(=O)c1cc(OC)c(c(c1)OC)OC	0.04	0.0
Compound_155	Nc1ncc(s1)c1ccccc1	0.93	1.0
Compound_156	Oc1ccccc1Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_157	Clc1ccc(cc1)Oc1ccccc1N(=O)=O	0.97	1.0
Compound_158	Clc1ccc(c(c1)Oc1ccc(cc1)N(=O)=O)Cl	1.0	1.0
Compound_159	Nc1c(Br)cc(cc1Br)S(=O)(=O)N	0.03	0.0
Compound_160	CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ccc2c(c1O)cccc2	0.18	0.0
Compound_161	O=C(CN1C(=O)c2c(C1=O)cccc2)NCC(=O)O	0.0	0.0
Compound_162	C=COCC=C	0.96	1.0
Compound_163	CCNc1cccc(n1)C	0.93	1.0
Compound_164	CCOC(=O)CCOC(=O)C=C	0.77	1.0
Compound_165	CC(=O)Nc1ccc(c(c1C)N(=O)=O)C	0.84	1.0
Compound_166	ClC(CC(Cl)(Cl)C)Cl	0.98	1.0
Compound_167	BrCCC(c1ccccc1)(c1ccccc1)C#N	0.97	1.0
Compound_168	CNCc1cccc(c1)Cl	0.53	1.0
Compound_169	CCNC(=NN(=O)=O)N	0.84	1.0
Compound_170	Clc1cccc(c1c1noc(c1C(=O)O)C)Cl	0.29	0.0
Compound_171	CSCC(=O)C(C)(C)C	0.78	1.0
Compound_172	ClCc1cnccn1	0.89	1.0
Compound_173	O=c1sc2c([nH]1)c(Cl)ccc2	0.79	1.0
Compound_174	Clc1cc(cc(c1O)C1CCCCC1)N(=O)=O	0.85	1.0
Compound_175	O=N(=O)NC(=O)c1ncccc1O	0.17	0.0
Compound_176	COC(=O)c1ccc(cc1F)N(=O)=O	0.92	1.0
Compound_177	CCCCCCCCCCOP(=O)(O)O	0.93	1.0
Compound_178	CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1C	0.02	0.0
Compound_179	COCCCNCCO	0.96	1.0
Compound_180	CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2OC)C	0.78	1.0
Compound_181	CC(c1nnc(s1)N)(C)C	0.8	1.0
Compound_182	ClCCCCCCCCCCCCCl	0.95	1.0
Compound_183	O=c1cc[nH]c2c1ccc1c2[nH]ccc1=O	0.36	0.0
Compound_184	CCOP(=O)(Cc1ccc(cc1)Cl)OCC	0.99	1.0
Compound_185	COC(=O)C(=C(F)F)F	0.84	1.0
Compound_186	COc1ccccc1OC(=O)c1ccco1	0.76	1.0
Compound_187	N#Cc1cc(Br)ccc1N	0.95	1.0
Compound_188	CCCCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCCCC	0.92	1.0
Compound_189	COC(=O)C(C(=O)OC)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.94	1.0
Compound_190	CCOC(=O)C(=C(F)F)F	0.87	1.0
Compound_191	[O-]C(=O)C12CC3CC(C1)CC(C2)(C3)C(=O)[O-]	0.4	0.0
Compound_192	OCc1ccc2c(c1)OCCO2	0.62	1.0
Compound_193	Nc1ccccc1S(=O)(=O)F	0.98	1.0
Compound_194	OCCCc1ccc(c(c1)OC)OC	0.74	1.0
Compound_195	NC(=O)c1ccccc1I	0.54	1.0
Compound_196	c1ccc(cc1)Oc1ccc(cc1)c1ccccc1	0.99	1.0
Compound_197	Clc1ccnc(n1)Cl	0.98	1.0
Compound_198	Oc1ccc(c(c1O)O)c1ccccc1	1.0	1.0
Compound_199	COc1ccc(c(c1O)O)C(=O)O	0.61	1.0
Compound_200	COc1cc(cc(c1O)O)C(=O)O	0.74	1.0
Compound_201	COc1cc(C=O)cc(c1O)O	0.98	1.0
Compound_202	OCCCCCCCCCO	0.97	1.0
Compound_203	OC(=O)CS(=O)(=O)c1ccc(cc1)C	0.23	0.0
Compound_204	CCOC(=O)C(C)(C)C	0.94	1.0
Compound_205	COCC(=O)OCC	0.97	1.0
Compound_206	CNC(=O)Oc1ccccc1Cl	0.84	1.0
Compound_207	COC(=O)c1ccccc1F	0.98	1.0
Compound_208	CCOC(=O)c1ccc(c(c1)OC)OC	0.89	1.0
Compound_209	CCOC(=O)c1cc(O)ccc1O	0.91	1.0
Compound_210	CC(OCCOC(C)C)C	0.74	1.0
Compound_211	ClCCC(=O)c1ccc(cc1)Cl	0.95	1.0
Compound_212	BrCC(=O)Nc1cc(ccc1O)N(=O)=O	0.5	0.0
Compound_213	Brc1ccc(c(c1)N)C	0.96	1.0
Compound_214	CCOC(=O)c1c[nH]c2c(c1=O)ccc1c2[nH]cc(c1=O)C(=O)OCC	0.24	0.0
Compound_215	O=C1C(=O)C=C1c1ccccc1	0.83	1.0
Compound_216	ClCCCN1c2cc(ccc2Sc2c1cccc2)C(=O)C	0.43	0.0
Compound_217	CC(=O)c1cc2ccccc2oc1=O	0.95	1.0
Compound_218	C1CNC2C(C1)CCC2	0.07	0.0
Compound_219	CC(=O)Nc1ccc(cc1C)O	0.72	1.0
Compound_220	Cc1cc(no1)C(=O)Cl	0.72	1.0
Compound_221	COc1cc(OC)cc(c1)C(O)(C)C	0.98	1.0
Compound_222	NNC(=O)OC(c1cc(OC)cc(c1)OC)(C)C	0.69	1.0
Compound_223	Cc1ccccc1N1CCNCC1	0.02	0.0
Compound_224	COC(=O)C(C(=O)OC)CC(C)C	0.56	1.0
Compound_225	CCCOC(=O)C(=O)CC(=O)C	0.71	1.0
Compound_226	OC(=O)CN(Cc1cc2c(c(c1O)O)C(=O)c1c(C2=O)cccc1)CC(=O)O	0.06	0.0
Compound_227	CCCCNCCCCC	0.96	1.0
Compound_228	COc1cc(C)ccc1N	0.99	1.0
Compound_229	CCN1C(=S)S/C(=C/Nc2ccccc2)/C1=O	0.11	0.0
Compound_230	ClCc1cc(Cl)c(cc1Cl)Cl	0.76	1.0
Compound_231	OC(=O)CCC(=O)c1ccccc1O	0.54	1.0
Compound_232	Nc1ncc(s1)S(=O)(=O)c1ccc(cc1)N(=O)=O	0.8	1.0
Compound_233	Nc1ccc2c(n1)nc(cc2C)C	0.74	1.0
Compound_234	CCN(c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC)CC	0.59	1.0
Compound_235	O=CCCCCCCCCCCC(=O)O	0.39	0.0
Compound_236	OCc1c(Cl)c(CO)c(c(c1Cl)Cl)Cl	0.27	0.0
Compound_237	OCc1c(Br)c(Br)c(c(c1Br)Br)CO	0.46	0.0
Compound_238	ClCc1c(Br)c(Br)c(c(c1Br)Br)CCl	0.73	1.0
Compound_239	BrCc1c(Br)c(Br)c(c(c1Br)Br)CBr	0.84	1.0
Compound_240	Clc1cccc2c1nc(s2)Oc1ccccc1	0.99	1.0
Compound_241	COc1ccccc1Oc1nccs1	0.91	1.0
Compound_242	S=c1sc(nn1c1ccccc1)Sc1ccc(cc1)N(=O)=O	0.89	1.0
Compound_243	CC(=O)c1ccc(cc1)Sc1nc2c([nH]1)cccc2	0.63	1.0
Compound_244	CC(=O)c1ccc(cc1)Oc1cccnc1	0.88	1.0
Compound_245	OCc1cc(cc(c1O)CO)C(c1cc(CO)c(c(c1)CO)O)(C)C	0.64	1.0
Compound_246	ClCCCN1CCN(CC1)c1cccc(c1)Cl	0.05	0.0
Compound_247	Brc1sc(c(c1Br)Br)Br	0.98	1.0
Compound_248	OCCS(=O)(=O)c1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.68	1.0
Compound_249	CCCCCCCOC(=O)CS	0.97	1.0
Compound_250	BrCc1cccc(c1)N(=O)=O	0.93	1.0
Compound_251	BrCc1ccccc1N(=O)=O	0.9	1.0
Compound_252	NCc1ccc(cc1)Br	0.72	1.0
Compound_253	Cc1cc(cc(c1)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O	0.04	0.0
Compound_254	O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC23C1(CCC(C2)OC1CC(O)C(C(O1)C)O)COC(O3)(C)C)O	0.1	0.0
Compound_255	O=N(=O)c1cc(C(=O)Cl)c(c(c1)N(=O)=O)C	0.92	1.0
Compound_256	CN(C(=O)NC)C(=O)CC#N	0.17	0.0
Compound_257	COC(=O)c1cc(ccc1C(=O)OC)N(C)C	0.88	1.0
Compound_258	NNC(=O)c1ccc2c(c1)cccc2	0.88	1.0
Compound_259	NC(=O)C1(CC[NH2+]CC1)[NH+]1CCCCC1	0.0	0.0
Compound_260	NNC(=O)c1ccc(c(c1)O)O	0.3	0.0
Compound_261	NCC(c1ccccc1)c1ccccc1	0.06	0.0
Compound_262	CC(OC(Cl)(C)C)(Cl)C	0.96	1.0
Compound_263	CCCCOC(=O)c1cccc(n1)C	0.56	1.0
Compound_264	O=C(NCc1cccnc1)NCc1cccnc1	0.18	0.0
Compound_265	Nc1ccc(c(c1)Cl)O	0.95	1.0
Compound_266	CC(=O)Nc1ccc(c(c1)Cl)O	0.9	1.0
Compound_267	COC(=O)c1ccc(c(c1)Cl)O	0.97	1.0
Compound_268	OC(=O)c1ccc(c(c1)Cl)O	0.94	1.0
Compound_269	O=C1c2ccccc2CCc2c1nccc2	0.37	0.0
Compound_270	CCCCCCOc1ccc(cc1)C(=O)Cl	0.92	1.0
Compound_271	NCCCCCc1nc2c([nH]1)cccc2	0.14	0.0
Compound_272	OCc1ccc(c(c1)Cl)C	0.31	0.0
Compound_273	COc1cc(cc(c1OC(=O)C)OC)C(=O)Cl	0.95	1.0
Compound_274	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C1CCC(=O)N1)O	0.08	0.0
Compound_275	CC(N(C(C)C)CCC(c1ccccc1)(c1ccccc1)C(=O)N)C	0.01	0.0
Compound_276	CCOC(=O)CCc1ccc(c(c1)O)O	0.93	1.0
Compound_277	CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)OCC	0.23	0.0
Compound_278	NC(=O)OC1COC2C1OCC2ON(=O)=O	0.04	0.0
Compound_279	OCCNCCN(CCO)CCN	0.22	0.0
Compound_280	COCCOCCl	0.95	1.0
Compound_281	O=N(=O)c1cccc(c1Cl)C	0.41	0.0
Compound_282	CCC(C(C)(C)C)O	0.91	1.0
Compound_283	O=c1oc2cccnc2c(=O)[nH]1	0.32	0.0
Compound_284	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C	0.32	0.0
Compound_285	OC(=O)[C@@H](Cc1ccccc1)CC(=O)O	0.12	0.0
Compound_286	CC(c1ccc(cc1)Cl)(C)C	0.98	1.0
Compound_287	CC(c1ccc(cc1)Br)(C)C	0.99	1.0
Compound_288	CCCCCCCOC(=O)Cc1ccccc1	0.96	1.0
Compound_289	OCCN1CCN(CC1)N	0.07	0.0
Compound_290	O=C1CCN(CC1)CCc1ccccc1	0.02	0.0
Compound_291	COc1ccc(cc1)CCN1CCC(=O)CC1	0.01	0.0
Compound_292	CC(OC(=O)C(Cl)(Cl)Cl)C	0.95	1.0
Compound_293	C=CCCCCCCC=O	0.98	1.0
Compound_294	O=c1nc(N)[nH]c(c1C)C	0.34	0.0
Compound_295	O=C1CCC2(C(=C1)CCC1C2=CCC2(C1CC(C2(O)C(=O)COC(=O)c1ccccc1)C)C)C	0.2	0.0
Compound_296	O=C1C=CC2(C(=C1)CCC1C2=CCC2(C1CC(C2(O)C(=O)COC(=O)c1ccccc1)C)C)C	0.2	0.0
Compound_297	COc1cc(ccc1C(=O)Cl)N(=O)=O	0.89	1.0
Compound_298	CC(c1ccncc1)(C)C	0.98	1.0
Compound_299	CCCCC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.08	0.0
Compound_300	N#CCCNC(=O)CC(=O)C	0.08	0.0
Compound_301	Fc1ccc(cc1)c1ccc(cc1)Br	0.99	1.0
Compound_302	CCCCCCCCCCCCCCCCCC(=O)OCCN(C)C	0.49	0.0
Compound_303	C=CC1OCCO1	0.83	1.0
Compound_304	O=C(c1ccc(cc1)Cl)CCC(=O)O	0.58	1.0
Compound_305	Nc1ccc(cn1)N(C)C	0.32	0.0
Compound_306	N#[N+]c1cc(Cl)ccc1Cl	0.98	1.0
Compound_307	OC(=O)CN(Cc1ccccc1)CC(=O)O	0.01	0.0
Compound_308	CC(NC(=O)CN1CCNCC1)C	0.08	0.0
Compound_309	O=C(N1CCCC1)CN1CCNCC1	0.19	0.0
Compound_310	O=C(N1CCOCC1)CN1CCNCC1	0.06	0.0
Compound_311	NCc1ccc(cc1)C(C)(C)C	0.6	1.0
Compound_312	C=COC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2	0.04	0.0
Compound_313	CC=CC(=O)C1CC(CC=C1C)C(C)C	0.76	1.0
Compound_314	CCCCCOc1ccc(cc1)N	0.9	1.0
Compound_315	CCCCCCOc1ccc(cc1)N	0.92	1.0
Compound_316	O=C(C12CC3CC(C2)CC(C1)C3)NCCc1ccc(c(c1)O)O	0.02	0.0
Compound_317	CC(=O)c1ccc(cc1)N1CCOCC1	0.69	1.0
Compound_318	O=C=Nc1c(Cl)cccc1Cl	0.31	0.0
Compound_319	CCOC(=O)Cc1cccnc1	0.53	1.0
Compound_320	O=c1[nH]c(=O)c(c([nH]1)C(=O)O)C	0.04	0.0
Compound_321	On1nnc2c1nccc2	0.46	0.0
Compound_322	COC(=O)c1cc(ccc1OC)C(=O)C	0.8	1.0
Compound_323	COC(=O)Cc1cccnc1	0.27	0.0
Compound_324	OCC1OCC(C1O)O	0.32	0.0
Compound_325	CCOC(=O)CN1CCNCC1	0.36	0.0
Compound_326	NCC1(O)CCCCC1	0.02	0.0
Compound_327	Cc1ccc(c(c1)[S-])C	0.93	1.0
Compound_328	S=C1NCCN1c1ncc(s1)N(=O)=O	0.26	0.0
Compound_329	NC(=O)c1ccccc1Br	0.72	1.0
Compound_330	Nc1cccc2c1c(=O)c1c(s2)cccc1	0.85	1.0
Compound_331	CCOC(=O)c1c[nH]c2c(c1=O)ccc(c2)c1ccncc1	0.47	0.0
Compound_332	Nc1cccc(c1)c1ccncc1	0.96	1.0
Compound_333	CCOC(=O)C(=CNc1cccc(c1)c1ccncc1)C(=O)OCC	0.32	0.0
Compound_334	CCOC(=O)c1cn(CC)c2c(c1=O)ccc(c2)c1ccncc1	0.06	0.0
Compound_335	CCOC(=O)c1c[nH]c2c(c1=O)ccc(c2)c1cc(C)nc(c1)C	0.51	1.0
Compound_336	CCn1cc(C(=O)O)c(=O)c2c1cc(cc2)c1cc(C)nc(c1)C	0.09	0.0
Compound_337	Nc1cccc(c1)c1cc(C)nc(c1)C	0.96	1.0
Compound_338	CCOC(=O)C(=CNc1cccc(c1)c1cc(C)nc(c1)C)C(=O)OCC	0.49	0.0
Compound_339	Cc1nc(C)cc(c1)c1cccc(c1)N(=O)=O	0.96	1.0
Compound_340	CCOC(=O)c1cn(CC)c2c(c1=O)ccc(c2)c1cc(C)nc(c1)C	0.12	0.0
Compound_341	CC(OC(=O)C(F)(F)F)C	0.9	1.0
Compound_342	NCCCCCCNCC	0.92	1.0
Compound_343	ClCCCN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)N(C)C	0.64	1.0
Compound_344	ClCCCN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)C	0.48	0.0
Compound_345	Nc1nncs1	0.94	1.0
Compound_346	CCOC(=O)Cc1cccc(c1)C	0.94	1.0
Compound_347	C1CCc2c(C1)nc1c(n2)CCCC1	0.63	1.0
Compound_348	OC1(CCCCCC1)Cc1ccccc1	0.46	0.0
Compound_349	C=CC(=O)OCCOP(=O)(OCCOC(=O)C=C)O	0.65	1.0
Compound_350	CCCCCCCCN1C(=O)NC2(C1=O)CC(C)(C)N(C(C2)(C)C)Cc1ccccc1	0.03	0.0
Compound_351	CCOC(=O)CCCCCCC1=CCCC1=O	0.83	1.0
Compound_352	COc1cccc(c1)C(=O)C(=O)c1cccc(c1)OC	0.74	1.0
Compound_353	CCCCN(C(=O)CBr)CCCC	0.82	1.0
Compound_354	ClCc1cnc(c(n1)C#N)N	0.51	1.0
Compound_355	CCOc1cc(ccc1O)N(=O)=O	0.94	1.0
Compound_356	CCOC(=O)C(=COC)C(=O)OCC	0.39	0.0
Compound_357	COC(=O)c1cccnc1Cl	0.87	1.0
Compound_358	CCCCNCCNCCCC	0.72	1.0
Compound_359	O=c1oc(nc2c1cccc2)c1ccccc1NS(=O)(=O)C	0.18	0.0
Compound_360	O=Cc1ccc(cc1)CC(C)C	0.98	1.0
Compound_361	ClCN(c1c(CC)cccc1CC)C(=O)CCl	0.94	1.0
Compound_362	ClCC(=O)Nc1ccc(cc1C(=O)c1ccccc1)Cl	0.59	1.0
Compound_363	Nc1nc2c(s1)ccc1c2cccc1	0.93	1.0
Compound_364	O=C(c1ccco1)N1CC[NH2+]CC1	0.03	0.0
Compound_365	NNc1cc(OC(C)C)c(cc1Cl)Cl	0.97	1.0
Compound_366	Oc1ccc(c(c1Cl)Cl)C(=O)c1cccs1	0.96	1.0
Compound_367	CNS(=O)(=O)c1ccccc1Oc1ccccc1	0.42	0.0
Compound_368	Nc1ccc(cc1)OCCOS(=O)(=O)O	0.35	0.0
Compound_369	COC(=O)c1c(Cl)ccc(c1N(=O)=O)Cl	0.9	1.0
Compound_370	COC(=O)C(CCCN)N	0.03	0.0
Compound_371	O=C(C(=O)NC(=O)C)NC(=O)C	0.04	0.0
Compound_372	NC(=N)n1cccn1	0.49	0.0
Compound_373	OC(=O)C(c1ccc(cc1)O)c1ccc(cc1)O	0.3	0.0
Compound_374	CCOC(=O)C(=O)c1ccc(c(c1)OC)OC	0.8	1.0
Compound_375	N#CCCP(CCC#N)CCC#N	0.86	1.0
Compound_376	O=C=Nc1cccc(c1)S(=O)(=O)F	0.91	1.0
Compound_377	COc1ccc(cc1)C(=O)CC(=O)C	0.95	1.0
Compound_378	OC(=O)c1cccc(c1)S(=O)(=O)Cl	0.58	1.0
Compound_379	ClC(=O)COc1cccc(c1)N(=O)=O	0.91	1.0
Compound_380	OC(C(C)(C)C)C(=O)O	0.22	0.0
Compound_381	Oc1cccnc1I	0.95	1.0
Compound_382	OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.03	0.0
Compound_383	CCOC(=O)c1n[nH]c(c1)C	0.37	0.0
Compound_384	Cc1ccc(cc1)Nc1ccc2c3c1n(C)c(=O)cc3c1c(c2=O)cccc1	0.24	0.0
Compound_385	Cc1cc(C)c(c(c1)C)I	0.97	1.0
Compound_386	CNc1ccc(c2c1C(=O)c1c(C2=O)c(N)ccc1O)NC	0.92	1.0
Compound_387	CC(=O)Nc1cc(ccc1Cl)N(=O)=O	0.7	1.0
Compound_388	COC(=O)c1ccc(cc1)F	0.97	1.0
Compound_389	OC(=O)CCSCC(C(=O)O)N	0.01	0.0
Compound_390	O=C1CCCc2c1cc(cc2)N(=O)=O	0.95	1.0
Compound_391	C1CCC(=CC1)c1cccc2c1cccc2	0.91	1.0
Compound_392	OCC(C=O)CO	0.73	1.0
Compound_393	O=C(c1cc(O)c(c(c1)O)Br)Nc1ccccc1N(C)C	0.71	1.0
Compound_394	O=N(=O)c1cc(C)c(cc1Cl)Br	0.91	1.0
Compound_395	COC(=O)CCN1CCN(CC1)CCC(=O)OC	0.03	0.0
Compound_396	CCCCCCOC(=O)COc1ccc(cc1C)Cl	0.84	1.0
Compound_397	CCOC(=O)[C@@H](Oc1ccc(cc1C)Cl)C	0.88	1.0
Compound_398	C[C@@H](CCOC(=O)[C@H](Oc1ccc(cc1C)Cl)C)O	0.67	1.0
Compound_399	CCCCCCOC(=O)[C@@H](Oc1ccc(cc1C)Cl)C	0.91	1.0
Compound_400	O=C=Nc1ccc(cc1Cl)C	0.49	0.0
Compound_401	Clc1ccc(cc1)n1nc(cc1N)C	0.89	1.0
Compound_402	CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN	0.54	1.0
Compound_403	O=N(=O)c1cc(ccc1Nc1c(cccc1N(=O)=O)N(=O)=O)N(=O)=O	0.94	1.0
Compound_404	O=N(=O)c1cc(cc(c1Nc1c(cccc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.94	1.0
Compound_405	Cc1ccc(cc1)S(=O)(=O)OCCc1cccs1	0.91	1.0
Compound_406	S=C(NC(C)(C)C)NC(C)(C)C	0.74	1.0
Compound_407	ClC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.02	0.0
Compound_408	BrCCc1ccc(cc1)C(=O)C	0.92	1.0
Compound_409	Clc1cccc2c1nc(s2)Sc1ccccc1	0.98	1.0
Compound_410	[O-]C(=O)Cc1c[nH]c2c1cc(Br)cc2	0.24	0.0
Compound_411	CCOCC(COCC)O	0.89	1.0
Compound_412	OC(=O)[C@H]1NCC=C1	0.01	0.0
Compound_413	O=N(=O)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)N(=O)=O)[O-]	1.0	1.0
Compound_414	Cc1ccc(cc1)C(=O)c1ccc(cc1O)O	0.99	1.0
Compound_415	S=C=Nc1ccc(cc1)N=C=S	0.87	1.0
Compound_416	O=C(c1ccccc1)Nc1cccc(c1C)Cl	0.97	1.0
Compound_417	COC1CCNCC1	0.12	0.0
Compound_418	O=Cc1ccc(cc1)C1CCCC1	0.72	1.0
Compound_419	SC[C@@H](C(=O)O)N=C(N)N	0.03	0.0
Compound_420	CC1C(=C(C(=C1C)C)C)C	0.85	1.0
Compound_421	CC(C(=O)CCc1ccccc1)C	0.83	1.0
Compound_422	O=C=Nc1ccc(cc1)C#N	0.46	0.0
Compound_423	COc1ccc2c(c1)c(=O)c1c(s2)cccc1	0.92	1.0
Compound_424	NCCCCCCO	0.7	1.0
Compound_425	Brc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)Cl	0.95	1.0
Compound_426	C=CCCC(=C)C	0.8	1.0
Compound_427	CCOCC(C(=O)OCC)C(=O)OCC	0.7	1.0
Compound_428	Cc1c(C)ccc2c1Cc1ccccc1O2	0.96	1.0
Compound_429	OC(=O)c1ccc(cc1)S(=O)(=O)C	0.19	0.0
Compound_430	ClC(=O)c1cccc(c1)S(=O)(=O)Cl	0.98	1.0
Compound_431	CCc1ccccc1c1ccccc1	0.89	1.0
Compound_432	N#Cc1cc(Br)ccc1O	0.77	1.0
Compound_433	Cc1ccc2c(c1)[nH]c(=O)cc2	0.29	0.0
Compound_434	CN(CCNCCN(C)C)C	0.15	0.0
Compound_435	NCCCc1cnc[nH]1	0.13	0.0
Compound_436	ClC(CN(C)C)CN(C)C	0.24	0.0
Compound_437	CCCCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C	0.92	1.0
Compound_438	CCCCCC/C=C/C(OCC)OCC	0.95	1.0
Compound_439	Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl	0.04	0.0
Compound_440	OCCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.43	0.0
Compound_441	CC(CC(CCC=C(C)C)C)O	0.07	0.0
Compound_442	Oc1ccc2c(c1)ccc(c2)Cl	1.0	1.0
Compound_443	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)O	0.99	1.0
Compound_444	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)Cl	1.0	1.0
Compound_445	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_446	CCCCCCCCS(=O)(=O)F	0.92	1.0
Compound_447	CC(=C)CCCCCC1(C)OCCO1	0.91	1.0
Compound_448	CC(=O)OC(C(=O)Cl)(C)C	0.93	1.0
Compound_449	COC(=O)C(C(=O)OC)CC=C	0.6	1.0
Compound_450	CCCC1CCC(=O)CC1	0.96	1.0
Compound_451	CC(=O)Nc1ccc(cc1N(=O)=O)C(C)(C)C	0.97	1.0
Compound_452	C=CCOc1ccc(cc1)C=O	0.97	1.0
Compound_453	CCOC(=O)C(ON1C(=O)c2c(C1=O)cccc2)(C)C	0.7	1.0
Compound_454	Nc1cc(Cl)c(c(c1O)Cl)C	0.93	1.0
Compound_455	COC(=O)c1cc(Br)ccc1O	0.97	1.0
Compound_456	COC(=O)c1cc(Cl)ccc1O	0.97	1.0
Compound_457	Cc1cc(C)c2c(c1)nc(o2)c1ccc(cc1)/C=C/c1ccc(cc1)c1ccccc1	0.78	1.0
Compound_458	O=C(c1ccccc1)/C=C/C(=O)c1ccccc1	0.99	1.0
Compound_459	CC/C=C/CCCCC(=O)OC	0.86	1.0
Compound_460	BrCC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)CBr	0.9	1.0
Compound_461	O=C(C(F)(F)F)OCC(F)(F)F	0.95	1.0
Compound_462	O=C1N(C2CCCCC2)C(=O)c2c1c(Cl)c(cc2)S(=O)(=O)N	0.06	0.0
Compound_463	O=N(=O)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C	0.98	1.0
Compound_464	C=CC(=O)OCC(F)(F)F	0.99	1.0
Compound_465	CCOC(=O)C(=O)c1cccs1	0.72	1.0
Compound_466	[O-]C(=O)C(=O)c1cccs1	0.15	0.0
Compound_467	OCCC(=C)CCO	0.84	1.0
Compound_468	Cc1n[nH]nn1	0.88	1.0
Compound_469	Nc1ccc(cc1)Oc1ccc(c(c1)C(=O)N)N	0.32	0.0
Compound_470	N#CCc1ccc(cc1)CC(C)C	0.93	1.0
Compound_471	COCC(=O)c1ccccc1	0.98	1.0
Compound_472	OC1(CCNCC1)c1ccccc1	0.01	0.0
Compound_473	NNC(=O)CCCCCCCCCCC(=O)NN	0.47	0.0
Compound_474	OCCSC(C)C	0.67	1.0
Compound_475	CCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.86	1.0
Compound_476	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_477	OC(=O)C(c1ccc(cc1)C(=O)c1cccs1)C	0.0	0.0
Compound_478	NNC(=O)CCOc1cccc(c1)C(=O)NN	0.15	0.0
Compound_479	NC(C(C)C)C(C)C	0.74	1.0
Compound_480	COc1ccc(cc1)N=N/C=C\1/N(C)c2c(C1(C)C)cccc2	0.4	0.0
Compound_481	Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl	1.0	1.0
Compound_482	N#N=NCc1ccccc1CC(=O)O	0.02	0.0
Compound_483	NCc1ccccc1CC(=O)O	0.01	0.0
Compound_484	O=N(=O)c1cc(ccc1N)c1ccccc1	0.98	1.0
Compound_485	CCCCc1c(N)nc(nc1N)N	0.53	1.0
Compound_486	OCc1ccc(c(c1)N(=O)=O)C	0.88	1.0
Compound_487	CCn1c(C)cc2c1cccc2	0.67	1.0
Compound_488	CCOC(=O)[CH-]C(=O)C(=O)OCC	0.53	1.0
Compound_489	ClCCCC(=O)c1ccc(cc1)Cl	0.94	1.0
Compound_490	ClCCCC(=O)c1ccc(cc1)OC	0.96	1.0
Compound_491	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C	0.85	1.0
Compound_492	CSCC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)N	0.01	0.0
Compound_493	NNc1cccc(c1)Br	0.98	1.0
Compound_494	CNC(=O)Oc1ccc2c(c1)cccc2	0.91	1.0
Compound_495	CC1(C)COP(=O)(OC1)Cl	0.95	1.0
Compound_496	CC1(C)CO[P+](=O)OC1	0.91	1.0
Compound_497	CC(=O)NC1CC(C)(C)NC(C1)(C)C	0.08	0.0
Compound_498	CC(c1nnc(s1)C(C)C)C	0.9	1.0
Compound_499	CCc1nnc(s1)CC	0.73	1.0
Compound_500	COC(=O)c1ccc(cc1O)NC(=O)C	0.33	0.0
Compound_501	COC(=O)c1ccc(cc1OC)NC(=O)C	0.78	1.0
Compound_502	COC(=O)c1cc(Br)c(cc1OC)NC(=O)C	0.92	1.0
Compound_503	COC(=O)c1cc(N(=O)=O)c(cc1OC)NC(=O)C	0.44	0.0
Compound_504	CC(=O)CSCc1ccc(cc1)Cl	0.83	1.0
Compound_505	Clc1ccc2c(c1)nccc2C	0.99	1.0
Compound_506	Cc1ccc2c(c1)nccc2C	0.99	1.0
Compound_507	CN(CCCNC(=O)c1ccccc1)C	0.05	0.0
Compound_508	CCCCCCCCCCCCCCNC(=O)C=C	0.66	1.0
Compound_509	N#Cc1[nH]c(nc1C#N)N	0.36	0.0
Compound_510	Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.79	1.0
Compound_511	C1CCN(CC1)c1ccccc1	0.54	1.0
Compound_512	C1CCN(C1)c1ccccc1	0.51	1.0
Compound_513	O=C1CCC=CC1	0.96	1.0
Compound_514	Clc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.99	1.0
Compound_515	OC[C@@H]1CC[C@@H](O1)n1cnc2c1ncnc2N	0.02	0.0
Compound_516	CCCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.91	1.0
Compound_517	CC(c1cc(N(=O)=O)c(c(c1)N(=O)=O)O)C	0.95	1.0
Compound_518	O=N(=O)c1cc(cc(c1O)N(=O)=O)C(C)(C)C	0.9	1.0
Compound_519	CC(=O)OCC1OC=CC(C1OC(=O)C)OC(=O)C	0.43	0.0
Compound_520	CCCCCCc1cc(cc(c1O)N(=O)=O)N(=O)=O	0.68	1.0
Compound_521	NNC(=O)c1cnns1	0.52	1.0
Compound_522	Nc1cnns1	0.78	1.0
Compound_523	BrCC(=O)c1cccc(c1)Cl	0.94	1.0
Compound_524	BrCCCCCCCCCCBr	0.93	1.0
Compound_525	COc1cc(ccc1NC(=O)CC(=O)C)c1ccc(c(c1)OC)NC(=O)CC(=O)C	0.47	0.0
Compound_526	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC	0.11	0.0
Compound_527	Oc1c(cc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)N)c1ccc(cc1)OC(=O)c1ccccc1	0.79	1.0
Compound_528	CN(c1ccccc1)C(=S)N	0.63	1.0
Compound_529	CCOCC(=O)CC(=O)OCC	0.45	0.0
Compound_530	COCC(=O)CC(=O)OC	0.38	0.0
Compound_531	CCOC(=O)CC(=O)COc1ccccc1	0.95	1.0
Compound_532	O=C(c1ccc(cc1)Sc1ccccc1)CC(=S)S	0.88	1.0
Compound_533	S=C1CC(=Nc2c(N1)cccc2)c1ccc(cc1)Sc1ccccc1	0.32	0.0
Compound_534	CCOC1=NN(C(=O)C1)c1ccc(cc1)N(=O)=O	0.11	0.0
Compound_535	CCOC1=NN(C(=O)C1)c1ccc(cc1)N	0.02	0.0
Compound_536	COc1cc(OC)ccc1C#N	0.87	1.0
Compound_537	CCCn1c(=O)[nH]c(=O)c2c1nc[nH]2	0.01	0.0
Compound_538	CCCNC(=O)NC(=O)CC#N	0.44	0.0
Compound_539	CCNC(=O)NC(=O)C(=NO)C#N	0.04	0.0
Compound_540	OCCc1c(C)nc2n(c1=O)cccc2	0.01	0.0
Compound_541	OCCc1c(C)nc2n(c1=O)ccc(c2)C	0.01	0.0
Compound_542	ClCCc1c(C)nc2n(c1=O)cccc2	0.01	0.0
Compound_543	Nc1ccc2c(c1)oc(=O)c(c2)c1ccccc1	0.97	1.0
Compound_544	CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC	0.0	0.0
Compound_545	N#Cc1cc(cc(c1)N(=O)=O)N(=O)=O	0.99	1.0
Compound_546	Clc1cccc2c1c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1	0.99	1.0
Compound_547	COCCOCCOCCNCCOCCOCCOC	0.47	0.0
Compound_548	CCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.81	1.0
Compound_549	CCCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.86	1.0
Compound_550	ClCCS(=O)(=O)CS(=O)(=O)CCCl	0.87	1.0
Compound_551	OCCS(=O)(=O)CS(=O)(=O)CCO	0.5	0.0
Compound_552	CCOC(=O)NNC(=O)OCC	0.49	0.0
Compound_553	O=C(N1CCCC1)CC(=O)C	0.11	0.0
Compound_554	NC(=O)CCP(=O)(CCC(=O)N)CCC(=O)N	0.2	0.0
Compound_555	Cn1c(=O)c2cccc3c2c(c1=O)ccc3Br	0.12	0.0
Compound_556	O=c1oc2c3CCCN4c3c(cc2c2c1CCC2)CCC4	0.18	0.0
Compound_557	Oc1ccc2c3c1CCCN3CCC2	0.29	0.0
Compound_558	Nc1ccc(cc1)N(c1ccc(cc1)N)c1ccccc1	0.94	1.0
Compound_559	CCCCOC(=O)CCCCC(=O)OCc1ccccc1	0.83	1.0
Compound_560	O=C(OC1CCCCC1)CCCCCCCCC(=O)OC1CCCCC1	0.96	1.0
Compound_561	CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC	0.8	1.0
Compound_562	ClCCN1C(=O)CCC1=O	0.07	0.0
Compound_563	NCc1ccc(c(c1OC)OC)OC	0.35	0.0
Compound_564	CCC(=O)n1cncc1	0.27	0.0
Compound_565	COc1c(OCCN(C)C)c(C(=O)C)c(c2c1occ2)OC	0.08	0.0
Compound_566	ClC(=O)COc1ccc(cc1)Cl	0.89	1.0
Compound_567	CC(CCCCCc1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.74	1.0
Compound_568	CCCCCCOc1ccc(cc1)NC(=O)C	0.57	1.0
Compound_569	ClC(C(=O)OC(=O)C(Cl)Cl)Cl	0.92	1.0
Compound_570	Cc1ccc(cc1)S(=O)(=O)OS(=O)(=O)c1ccc(cc1)C	0.9	1.0
Compound_571	CCCCCC(=C)C=O	0.85	1.0
Compound_572	CC(CP(CC(C)C)CC(C)C)C	0.7	1.0
Compound_573	O=N(=O)c1ccc(c(c1)Cl)I	0.96	1.0
Compound_574	Ic1ccc(c(c1)N(=O)=O)C	0.81	1.0
Compound_575	COC(=O)c1c(C)cc(=O)oc1C	0.36	0.0
Compound_576	O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3	0.22	0.0
Compound_577	CC1(C)CC1(C)C	0.97	1.0
Compound_578	CCN(c1cccc(c1)C)CCOC(=O)c1ccccc1	0.72	1.0
Compound_579	Nc1nc(CCc2nc(N)nc(n2)N)nc(n1)N	0.91	1.0
Compound_580	Cc1ccc(cc1)Oc1ccc(cc1)N	0.99	1.0
Compound_581	CCC(C(=O)N(c1ccccc1)C)CC	0.93	1.0
Compound_582	COc1ccc(cc1C)C(=O)c1cccc(c1)C	0.99	1.0
Compound_583	ClCC(=O)CC(=O)Cl	0.86	1.0
Compound_584	Clc1c(OCCOc2ccccc2)c(N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.23	0.0
Compound_585	COc1ccc(c(c1)C)Nc1ccccc1	0.99	1.0
Compound_586	COC(=O)CCSCCC(=O)OC	0.84	1.0
Compound_587	CCCCCCCCCCCCCCCCCCOc1ccc(cc1Cl)NN=C(C#N)C#N	0.49	0.0
Compound_588	COc1ccc(cc1)C(C)C	0.96	1.0
Compound_589	C=CCN1C(=O)c2c(S1(=O)=O)cccc2	0.8	1.0
Compound_590	C#CCN1C(=O)c2c(S1(=O)=O)cccc2	0.68	1.0
Compound_591	CCCCCCCCCCCCCCN1CCN(C1=O)CCN1CCN(CC1)C(=O)N(CC)CC	0.28	0.0
Compound_592	CCCCCCCCCCCCCCCCCCOCOCCCCCCCCCCCCCCCCCC	0.98	1.0
Compound_593	OCC(=O)c1ccc(cc1)OC	0.96	1.0
Compound_594	COC(=O)c1ccc(cc1O)N	0.61	1.0
Compound_595	CCNc1cccc(c1)NC(=O)C	0.6	1.0
Compound_596	O=C(c1ccccc1C(=O)O)c1ccc(c(c1)N)O	0.46	0.0
Compound_597	CCN(c1ccccc1)CCOc1ccccc1	0.75	1.0
Compound_598	CCNc1cc2Oc3cc(NCC)c(cc3C3(c2cc1C)OC(=O)c1c3cccc1)C	0.15	0.0
Compound_599	S=C1NC(C)(C)C=C(N1Nc1ccc(cc1N(=O)=O)N(=O)=O)C	0.24	0.0
Compound_600	CC(=C)C(=O)OCP(=O)(C)C	0.79	1.0
Compound_601	Clc1ccc(c(c1)N)S(=O)(=O)N	0.09	0.0
Compound_602	CCCCCCCCCCCCCCCC(=O)NCCNCCN	0.54	1.0
Compound_603	CCCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.94	1.0
Compound_604	CCCCCCCCCc1cc(C)cc(c1O)CSCCOCCSCc1cc(C)cc(c1O)CCCCCCCCC	0.79	1.0
Compound_605	CCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC	0.28	0.0
Compound_606	S=C1NC(=O)C(S1)(C)C	0.2	0.0
Compound_607	COc1ccc(cc1)C(=O)CC(=O)c1ccccc1O	0.87	1.0
Compound_608	N#CCCn1c2ccccc2c(c1c1ccccc1)C=O	0.21	0.0
Compound_609	C=C1N(C)c2c(C1(C)C)cccn2	0.15	0.0
Compound_610	Cc1cc(C)c(c(c1)N)O	0.97	1.0
Compound_611	c1ccc(cc1)n1nnnc1N=Nc1nnnn1c1ccccc1	0.51	1.0
Compound_612	NNC(=O)CCC(=O)NN	0.59	1.0
Compound_613	CC(=O)NCCc1ccc(cc1)S(=O)(=O)N	0.04	0.0
Compound_614	O=N(=O)c1ccccc1S(=O)(=O)Oc1ccccc1	0.91	1.0
Compound_615	CCn1c(=O)c2c3c1ccc(c3ccc2)Br	0.28	0.0
Compound_616	OC(=O)CN1C(=S)S/C(=c\2/sc3c(n2C)cccc3)/C1=O	0.01	0.0
Compound_617	C=CCN1C(=O)C(=CC=c2oc3c(n2CC)cccc3)N(C1=S)C	0.06	0.0
Compound_618	Clc1ccc(c(c1)N(=O)=O)Br	0.84	1.0
Compound_619	O=N(=O)c1cc(c(cc1C)N)S(=O)(=O)O	0.6	1.0
Compound_620	O=C(c1ccc(cc1)OCCOc1ccc(cc1)C(=O)Nc1cc(c(cc1C)N=Nc1c(ccc2c1c(O)cc(c2)S(=O)(=O)O)Nc1c(C)cccc1C)S(=O)(=O)O)Nc1cc(c(cc1C)N=Nc1c(ccc2c1c(O)cc(c2)S(=O)(=O)O)Nc1c(C)cccc1C)S(=O)(=O)O	0.88	1.0
Compound_621	ClCC(=O)Nc1ccc(cc1C(=O)c1ccccn1)Br	0.32	0.0
Compound_622	NCc1cccc(c1)Cl	0.65	1.0
Compound_623	COCCOc1ccccc1	0.97	1.0
Compound_624	CC1=Nc2c(C1(C)C)c1ccccc1cc2	0.56	1.0
Compound_625	Clc1cc(N)c(cc1S(=O)(=O)NCCS(=O)(=O)O)Cl	0.04	0.0
Compound_626	O=C(C(=C)C)Nc1ccc(cc1)Nc1ccccc1	0.84	1.0
Compound_627	CC1CCC(CC1)OC(=O)CCCCC(=O)OC1CCC(CC1)C	0.79	1.0
Compound_628	COc1ccc(c(c1)N(=O)=O)N/N=C/1\C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccccc1	0.58	1.0
Compound_629	CCOc1ccc(c(c1)C)Nc1ccccc1	0.99	1.0
Compound_630	CN(c1ccc(cc1)C(c1ccccc1Cl)c1ccc(cc1)N(C)C)C	0.98	1.0
Compound_631	CCCCN(c1ccc(cc1)C=O)CCCl	0.92	1.0
Compound_632	Brc1ccc(c(c1)F)c1ccccc1	0.99	1.0
Compound_633	CCCC(=O)c1ccc(cc1)OC	0.96	1.0
Compound_634	CCCC(=O)c1ccc(cc1)C	0.96	1.0
Compound_635	COc1ccc(cc1)C(=O)c1cccs1	0.9	1.0
Compound_636	Nc1cc(Cl)c(cc1O)S(=O)(=O)N	0.09	0.0
Compound_637	O=C1OC(=O)CC(C1)(C)C	0.91	1.0
Compound_638	COC(=O)c1ccc(c(c1)OC)N	0.88	1.0
Compound_639	Nc1ccc(cc1O)S(=O)(=O)N(C)C	0.12	0.0
Compound_640	OC(=O)CC(c1ccccc1)(CC(=O)O)C	0.27	0.0
Compound_641	CCC(c1ccccc1)(CC(=O)O)CC(=O)O	0.34	0.0
Compound_642	CCCC(c1ccccc1)(CC(=O)O)CC(=O)O	0.21	0.0
Compound_643	COc1ccc2c(c1)cc(c(c2)O)C(=O)Nc1ccccc1	0.88	1.0
Compound_644	OCCCOCCCOCCCO	0.95	1.0
Compound_645	O=C(c1ccc(c(c1)N(=O)=O)Cl)Nc1ccccc1	0.95	1.0
Compound_646	CCn1c2ccccc2c(c1C)C1(OC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)c1c(C)n(c2c1cccc2)CC	0.8	1.0
Compound_647	COCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Br)cc(cc1C#N)N(=O)=O)CCOC	0.42	0.0
Compound_648	CSc1cc(Cl)c(cc1Cl)Cl	0.87	1.0
Compound_649	O=N(=O)N1CCN(CC1)N(=O)=O	0.33	0.0
Compound_650	[O-]C(=O)CC(c1ccccc1)CC(=O)[O-]	0.39	0.0
Compound_651	CC(C(CC(=O)O)CC(=O)O)C	0.19	0.0
Compound_652	O=C1CCNCC1	0.05	0.0
Compound_653	CN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O	0.31	0.0
Compound_654	CC1CC(=O)OC(=O)C1	0.88	1.0
Compound_655	CCOC(=O)C1(CCCC1)C(=O)OCC	0.71	1.0
Compound_656	[O-]C(=O)c1cn[nH]c1N	0.45	0.0
Compound_657	Clc1ccccc1Nn1c(C)nc2c1c1c(O)cc(cc1cc2)S(=O)(=O)O	0.95	1.0
Compound_658	OC(=O)c1cc(Nc2ccc(cc2)Cl)c(cc1Nc1ccc(cc1)Cl)C(=O)O	0.25	0.0
Compound_659	OCC(C(=O)NNc1ccccc1)(C)C	0.11	0.0
Compound_660	ON=C1CC(C)(C)NC(C1)(C)C	0.08	0.0
Compound_661	OCc1c(C)cc(cc1C)C	0.4	0.0
Compound_662	CCCCCCCCCCCCCCOc1ccccc1N	0.86	1.0
Compound_663	CCCCOC(=O)c1cccc(n1)C(=O)OCCCC	0.28	0.0
Compound_664	OC1(CCCCC1)c1ccccn1	0.08	0.0
Compound_665	COC(=O)c1cc(Br)c(c(c1)Br)O	0.99	1.0
Compound_666	O=C1NCCN1S(=O)(=O)C	0.03	0.0
Compound_667	CCOc1cc([N+]#N)c(cc1Sc1ccc(cc1)C)OCC	0.85	1.0
Compound_668	C1CCC(CC1)Nc1ccc(cc1)NC1CCCCC1	0.18	0.0
Compound_669	O=C(c1cccc(c1O)C)Oc1ccccc1	0.97	1.0
Compound_670	CCOP(=O)(C(=O)OC)OCC	0.95	1.0
Compound_671	ClC(=O)N1CCN(C1=O)S(=O)(=O)C	0.14	0.0
Compound_672	NNC(=O)c1ccc(c(c1)OC)OC	0.35	0.0
Compound_673	O=S1OCCCO1	0.84	1.0
Compound_674	ClCCOCCOCC	0.95	1.0
Compound_675	O=N(=O)c1cc(cc2c1[nH]c1ccccc1n2C)N(=O)=O	0.79	1.0
Compound_676	O1CCOCC[NH2+]CCOCC1	0.09	0.0
Compound_677	CCCCN(C(C)C)C(C)C	0.52	1.0
Compound_678	CC1OC(=O)C(C1)(C)Br	0.95	1.0
Compound_679	CCCCCCCCCCCCN(CCN)CCN	0.49	0.0
Compound_680	Cc1cc(C)c(c(c1)Br)N	0.99	1.0
Compound_681	O=C(n1ncnc1)OC(C)(C)C	0.91	1.0
Compound_682	OC/C=C(/CC/C=C(/CC)\C)\C	0.32	0.0
Compound_683	CCOC(=O)Cc1ccccc1O	0.96	1.0
Compound_684	CCCCCCCCCCSCCO	0.98	1.0
Compound_685	OCCSCCCCCCCCCCCCSCCO	0.97	1.0
Compound_686	ClC(=O)OCCOC(=O)C=C	0.99	1.0
Compound_687	CC(COC(=O)CBr)O	0.98	1.0
Compound_688	Oc1ccc(c(c1)O)c1cccc(c1)O	0.99	1.0
Compound_689	Clc1cccc2c1CCN2	0.63	1.0
Compound_690	CCCCCCCCCCCCCCOC(=O)CCCCCCCCC	0.95	1.0
Compound_691	O=C(OOC(=O)OCCOc1ccccc1)OCCOc1ccccc1	0.84	1.0
Compound_692	O=C(C(C)(C)C)Oc1ccc(cc1)N(=O)=O	0.97	1.0
Compound_693	CCCCCCCCCCCCNCCNCCNCCCCCCCCCCCC	0.63	1.0
Compound_694	CCCCOC(=O)CCOC	0.93	1.0
Compound_695	O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C	0.9	1.0
Compound_696	O=C1OCCOC(=O)c2c1cccc2	0.63	1.0
Compound_697	CCCCc1cc(O)ccc1O	0.82	1.0
Compound_698	CCCCC1=CC(=O)C=CC1=O	0.72	1.0
Compound_699	CCCc1csc(n1)C	0.95	1.0
Compound_700	CCCc1cccc(n1)N	0.72	1.0
Compound_701	Cc1cnc(c(c1)C)N	0.84	1.0
Compound_702	CCc1ccc([nH+]c1N)C	0.58	1.0
Compound_703	O=N(=O)c1cc2cccnc2c2c1cccn2	0.91	1.0
Compound_704	Clc1cc2cccnc2c2c1cccn2	0.99	1.0
Compound_705	ClC(c1cc(Cl)c(cc1Cl)C(Cl)Cl)Cl	0.46	0.0
Compound_706	CCCCCCCCCCOP(=O)(OCCCCCCCCCC)OCCCCCCCCCC	0.99	1.0
Compound_707	Ic1cc(I)c(c(c1)C(=O)Cl)O	0.96	1.0
Compound_708	COP(=O)(CC(=O)C)OC	0.94	1.0
Compound_709	CCCCCCCCCCCCN=C=O	0.77	1.0
Compound_710	CCCCCCCCCCn1ccnc1C	0.3	0.0
Compound_711	CCC1C(=O)NC(=S)NC1=O	0.05	0.0
Compound_712	COC(=O)c1ccc(cc1)OCCOc1ccc(cc1)C(=O)OC	0.89	1.0
Compound_713	O/N=C(/C(=O)Nc1ccccc1OC)\C(=O)C	0.12	0.0
Compound_714	CC(=C)COC(=O)Cl	0.98	1.0
Compound_715	CCC(c1ccco1)O	0.88	1.0
Compound_716	COC(=O)c1ccc(cc1N(=O)=O)Cl	0.9	1.0
Compound_717	Clc1ccc2c3c1c(Cl)ccc3CC2	0.99	1.0
Compound_718	OCc1nc(C)ccc1O	0.54	1.0
Compound_719	C=CCOc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.94	1.0
Compound_720	COS(=O)(=O)F	0.98	1.0
Compound_721	CCC(=O)OO	0.71	1.0
Compound_722	O=N(=O)c1ccc2c(c1)c1ccccc1C2=O	1.0	1.0
Compound_723	ClCCN(S(=O)(=O)c1ccc(cc1)C)CCCl	0.69	1.0
Compound_724	N#CC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Cl	0.68	1.0
Compound_725	Cc1ccc(c(c1)C)I	0.97	1.0
Compound_726	CCOc1cccc(n1)Cl	0.96	1.0
Compound_727	O=C(C(=C)C)Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OC(=O)C(=C)C)(C)C	0.87	1.0
Compound_728	Clc1cnc(c(c1)Cl)N	0.93	1.0
Compound_729	O=N(=O)c1cccnc1N	0.7	1.0
Compound_730	Nc1ccc(cn1)N(=O)=O	0.71	1.0
Compound_731	Clc1ccc(=O)[nH]c1	0.1	0.0
Compound_732	CCCOCCCl	0.93	1.0
Compound_733	NNC(=O)CCC1OCC2(CO1)COC(OC2)CCC(=O)NN	0.14	0.0
Compound_734	CCCCc1c(=O)n(n(c1OC(=O)c1ccccc1OC(=O)C)c1ccccc1)c1ccccc1	0.04	0.0
Compound_735	Cc1ccc(s1)Cc1ccc(s1)C	0.96	1.0
Compound_736	CCCOCCN	0.97	1.0
Compound_737	C=CCOc1ccccc1OCC=C	0.97	1.0
Compound_738	CCCC(=O)OCCO	0.98	1.0
Compound_739	CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCN	0.2	0.0
Compound_740	OCC1(CCNCC1)c1ccccc1	0.01	0.0
Compound_741	NC(=O)OCC[NH+](C)C	0.02	0.0
Compound_742	CCCCCCCCCCCCCCCCCCCCCl	0.98	1.0
Compound_743	CCCCCCCCCCCCCCCCCCCCCCCl	0.98	1.0
Compound_744	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC	0.95	1.0
Compound_745	c1ccc(cc1)C1(C=Cc2c(O1)ccc1c2cccc1)c1ccccc1	0.95	1.0
Compound_746	COC(=O)c1ccc(cc1)C(OC)OC	0.96	1.0
Compound_747	COCCOC(=O)CCN(c1cc(ccc1OC)NC(=O)C)CC	0.28	0.0
Compound_748	CCCCOCCOC=C	0.96	1.0
Compound_749	CCCCCCCCCCCOC(=O)CCCCCCC	0.95	1.0
Compound_750	CCCCCCCCCOC(=O)CCCCCCCCC	0.95	1.0
Compound_751	CCCCCCCCCCCCOC(=O)CCCCCCCCC	0.95	1.0
Compound_752	CCCCCCCCCCCC(=O)OCCCCCCCCC	0.95	1.0
Compound_753	CCCCCCCCCCCCCCCC(=O)OCCCCCC	0.95	1.0
Compound_754	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC	0.95	1.0
Compound_755	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	0.8	1.0
Compound_756	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	0.8	1.0
Compound_757	CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC	0.8	1.0
Compound_758	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC	0.8	1.0
Compound_759	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	0.8	1.0
Compound_760	BrCCCCCC(=O)[O-]	0.96	1.0
Compound_761	CCOC(=O)c1ccc(cc1)NCC	0.33	0.0
Compound_762	CCC(c1ccccc1)(c1ccccc1)C(=O)O	0.54	1.0
Compound_763	N1CCN(CC1)c1nccs1	0.01	0.0
Compound_764	N#CCC(=O)OCCCCOC(=O)CC#N	0.78	1.0
Compound_765	CCNC(=O)C(Cl)Cl	0.91	1.0
Compound_766	CCCCCCCCCCCC(=O)Oc1ccccc1	0.96	1.0
Compound_767	COc1ccc2c(c1)C(=O)C1(CC2)CCCC1	0.95	1.0
Compound_768	Clc1ccc(c(c1)N)Oc1ccc(cc1S(=O)(=O)O)Cl	0.91	1.0
Compound_769	O=N(=O)c1cc(ccc1Sc1nc2c(s1)cccc2)N(=O)=O	0.99	1.0
Compound_770	BrCc1c(cccc1Cl)NC(=O)c1ccccc1	0.98	1.0
Compound_771	O=c1ncn([nH]1)c1ccccc1	0.03	0.0
Compound_772	CN(c1ccccn1)N	0.58	1.0
Compound_773	CC(=O)Oc1ccc(cc1N(=O)=O)N(=O)=O	0.91	1.0
Compound_774	O=C1N=NC(=O)N1c1ccccc1	0.03	0.0
Compound_775	O=C=N[C@@H](c1cccc2c1cccc2)C	0.44	0.0
Compound_776	CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C	0.98	1.0
Compound_777	CCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C	0.92	1.0
Compound_778	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCC#N	0.95	1.0
Compound_779	Clc1ccc2c(c1)CCC2=O	0.96	1.0
Compound_780	COCCCn1c(=O)c2c/c(=N/Nc3ccc(cc3)N(=O)=O)/c(=O)c3c2c(c1=O)ccc3	0.03	0.0
Compound_781	COCCOS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O	0.85	1.0
Compound_782	ClCCOS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O	0.93	1.0
Compound_783	CCc1ccc(c(c1)O)C(C)(C)C	0.99	1.0
Compound_784	Clc1cc(N)c(c(c1)N(=O)=O)N	0.83	1.0
Compound_785	Cc1ccc2c(c1)ccnc2	0.99	1.0
Compound_786	COc1ccc(cc1)[C@@H]([C@H](C(=O)O)O)Sc1ccccc1N	0.39	0.0
Compound_787	OCC(=O)N(c1ccccc1)C	0.09	0.0
Compound_788	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)NCCCCCCNC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC)CC	0.31	0.0
Compound_789	O=C1OCCC1Cl	0.89	1.0
Compound_790	Cc1ccc(c(=O)[nH]1)C#N	0.3	0.0
Compound_791	Cc1ccc(cc1Cl)S(=O)(=O)Cl	0.99	1.0
Compound_792	O=C(OCc1ccccc1)CCCCCCC(=O)OCc1ccccc1	0.95	1.0
Compound_793	CCOC(=O)CCN1CCN(CC1)CCC(=O)OCC	0.02	0.0
Compound_794	O=C(c1ccccc1)COc1ccccc1Br	0.98	1.0
Compound_795	Brc1cccc2c1occ2c1ccccc1	1.0	1.0
Compound_796	NCCC(=O)OCC	0.65	1.0
Compound_797	CCN(c1ccc(cc1)C(=N)c1ccc(cc1)N(CC)CC)CC	0.42	0.0
Compound_798	CNc1cc(Cl)c(cc1N)Cl	0.86	1.0
Compound_799	C=CC(=O)OCCC(C)C	0.99	1.0
Compound_800	C=COC(=O)C(=C)C	0.95	1.0
Compound_801	O=Cc1cc(O)ccc1N(=O)=O	0.98	1.0
Compound_802	Sc1cc(Cl)c(c(c1)Cl)O	0.89	1.0
Compound_803	Oc1ccc(cc1C(C)(C)C)c1ccccc1	1.0	1.0
Compound_804	Oc1ccc(cc1C(C)(C)C)c1ccc(cc1)C(C)(C)C	1.0	1.0
Compound_805	NC(=O)OC(C)(C)C	0.33	0.0
Compound_806	CCNc1cc(C)ccc1O	0.31	0.0
Compound_807	CC(Oc1ccccc1Cl)C	0.99	1.0
Compound_808	CCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCCN=C(N)N	0.05	0.0
Compound_809	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	0.91	1.0
Compound_810	ClC1(c2ccccc2)c2ccccc2Oc2c1cccc2	0.99	1.0
Compound_811	CC(n1[nH]c(=O)nc1Cl)C	0.18	0.0
Compound_812	[O-]C(=O)CCc1ccc(cc1)CCC(=O)[O-]	0.25	0.0
Compound_813	NCCc1c(C)c(C)c(c(c1C)C)CCN	0.07	0.0
Compound_814	CCCCC#CCCCCCCCl	0.96	1.0
Compound_815	OCCC(N)(C)C	0.02	0.0
Compound_816	O/N=C(/c1ccc(s1)Cl)\C#N	0.59	1.0
Compound_817	COC(=O)c1cc(Cl)nc(c1)Cl	0.96	1.0
Compound_818	CC(=O)OCC(=O)c1ccc(cc1)OC(=O)C	0.89	1.0
Compound_819	CC(=O)OCC(=O)c1ccc(c(c1)OC(=O)C)OC(=O)C	0.75	1.0
Compound_820	N#Cc1c(N)cc(nc1Br)N	0.57	1.0
Compound_821	BrCc1ccc(cc1Cl)N(=O)=O	0.67	1.0
Compound_822	CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C	0.04	0.0
Compound_823	CC[C@@H]([C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)OCc1ccccc1)C	0.02	0.0
Compound_824	CCCS(=O)CCC	0.92	1.0
Compound_825	N#CC1CCCC1	0.95	1.0
Compound_826	OC1Cc2c(C1)cccc2	0.97	1.0
Compound_827	OC(=O)CCCCCC(C(=O)O)N	0.02	0.0
Compound_828	CCCCC(C1CCCC1=O)O	0.49	0.0
Compound_829	ClC(=O)Oc1ccccc1C(C)C	0.97	1.0
Compound_830	ClC(=O)Oc1cc(cc(c1)C)C(C)C	0.98	1.0
Compound_831	CC(Oc1ccccc1OC(=O)Cl)C	0.98	1.0
Compound_832	COc1ccc(cc1)/C=C/c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.83	1.0
Compound_833	CCOS(=O)(=O)C(F)(F)F	0.96	1.0
Compound_834	CCCCCCCC(=O)NC1CCCCC1	0.75	1.0
Compound_835	CCCCCCCOC(=O)CC(=O)C	0.76	1.0
Compound_836	CC(=O)Nc1cscc1	0.86	1.0
Compound_837	CCCCc1cc2c(o1)cccc2	0.92	1.0
Compound_838	OC(=O)CCSCSCCC(=O)O	0.51	1.0
Compound_839	CCCC(COC(=O)N)(COC(=O)NCCCC)C	0.02	0.0
Compound_840	Nc1cccc2c1c1ccccc1C2=O	0.99	1.0
Compound_841	Clc1cc(=O)[nH]c(=O)[nH]1	0.04	0.0
Compound_842	C=CN1CCOC1=O	0.22	0.0
Compound_843	COC(=O)CC(=O)OC(C)(C)C	0.8	1.0
Compound_844	CN(c1cccc2c1cccc2S(=O)(=O)[O-])C	0.94	1.0
Compound_845	OB1OCCNCCO1	0.25	0.0
Compound_846	ClCc1ccc(cc1)C(=O)c1ccccc1	0.98	1.0
Compound_847	CC(=O)OCCSCCOC(=O)C	0.94	1.0
Compound_848	Brc1ccc([nH+]c1C)N	0.6	1.0
Compound_849	Oc1cc2ccccc2nc1C1C(=O)c2c(C1=O)cc1c(c2)cccc1	0.72	1.0
Compound_850	CCCCCCCCCCCCCCCCCCCCBr	0.99	1.0
Compound_851	O=N(=O)c1cc(ccc1c1ccccc1)C(=O)C	0.99	1.0
Compound_852	Nc1cc(ccc1c1ccccc1)C(=O)C	0.98	1.0
Compound_853	OCN(C(CC(=O)C)(C)C)C(=O)C=C	0.78	1.0
Compound_854	COC(=O)n1cccc1	0.66	1.0
Compound_855	OC(=O)Cc1cc(n(c1C)c1ccc(cc1)Cl)C	0.06	0.0
Compound_856	Nc1ccc(cc1S(=O)(=O)O)Nc1ccc2c(c1S(=O)(=O)O)Oc1c(=N2)c(Cl)c2c(=Nc3c(O2)c(c(cc3)Nc2ccc(c(c2)S(=O)(=O)O)N)S(=O)(=O)O)c1Cl	0.79	1.0
Compound_857	Clc1ccc(c(n1)C(=O)c1ccccc1Cl)N	0.68	1.0
Compound_858	O=C1CC(=O)N(c2c(N1)ccc(n2)Cl)c1ccccc1Cl	0.01	0.0
Compound_859	N#CN1c2ccccc2C=Cc2c1cccc2	0.36	0.0
Compound_860	CCC(C(=O)OCC)(C(=O)OCC)Sc1ccccc1	0.76	1.0
Compound_861	c1ccc(cc1)P(=C1c2ccccc2c2c1cccc2)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_862	CCCCCCCI	0.97	1.0
Compound_863	CCCCCCCCCI	0.99	1.0
Compound_864	CCCCCCCCCCCI	0.99	1.0
Compound_865	CCCCCCCCC(=O)C=C	0.99	1.0
Compound_866	CCCC(Br)(C)C	0.98	1.0
Compound_867	N#CCCOCc1ccco1	0.55	1.0
Compound_868	CC(CC1C(=O)NC(=O)NC1=O)C	0.3	0.0
Compound_869	C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)Cc1ccccc1	0.32	0.0
Compound_870	CN(c1ccccc1)C(=O)Cl	0.96	1.0
Compound_871	CC(OC(C)C)OC(C)C	0.8	1.0
Compound_872	COCCOC(=O)CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CC	0.44	0.0
Compound_873	CCCCc1ccc(cc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)Nc1ccc(cc1)CCCC	0.72	1.0
Compound_874	CCCCCCCCCCCCc1ccc(cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.84	1.0
Compound_875	CN(Cc1cc(C)c(c(c1)C)O)C	0.05	0.0
Compound_876	O=Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C	0.96	1.0
Compound_877	ClCc1ccccc1C(=O)Cl	0.97	1.0
Compound_878	CCCCCCCCCCCCI	0.99	1.0
Compound_879	CCOc1ccccc1C(=O)Cl	0.96	1.0
Compound_880	CCCCCCC1CCCCC1	0.97	1.0
Compound_881	CCCCCC1CCCCC1	0.97	1.0
Compound_882	OC/C=C(/CCC(=C(C)C)C)\C	0.17	0.0
Compound_883	N#CC1=C(C)/C(=N\Nc2ccc(cc2C)N(=O)=O)/C(=O)NC1=O	0.13	0.0
Compound_884	CCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCC	0.35	0.0
Compound_885	CCCCCCCCn1c(C)cc2c1cccc2	0.34	0.0
Compound_886	OC(=O)c1ccccc1Nc1cccc(c1Cl)Cl	0.62	1.0
Compound_887	O=C(c1cccc(c1Br)N(=O)=O)c1ccccc1	0.99	1.0
Compound_888	CCCN(CCC(=O)OCC)CCC	0.59	1.0
Compound_889	CCOP1(=O)OCC(CO1)(CBr)CBr	0.97	1.0
Compound_890	BrCC1(CBr)COP(=O)(OC1)OC	0.97	1.0
Compound_891	CNc1ccc(cc1)N=Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N(=O)=O	0.98	1.0
Compound_892	Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O	0.17	0.0
Compound_893	Clc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.89	1.0
Compound_894	COC(=O)c1c(Cl)c(Oc2ccccc2)c(c(c1C#N)Cl)Cl	0.99	1.0
Compound_895	OCCS(=O)(=O)c1cccc2c1cc(N)cc2	0.59	1.0
Compound_896	O=N(=O)c1cc(Br)c(c(c1)S(=O)(=O)C)N	0.95	1.0
Compound_897	Clc1ccc(cc1)C(=O)c1ccc(cc1)c1ccc(cc1)Br	0.99	1.0
Compound_898	ClCC(C(=O)Cl)(C)C	0.97	1.0
Compound_899	CCCCCCCCCCCCCC(=O)OCCN(C)C	0.49	0.0
Compound_900	COc1ccc(c(c1OC)OC)C#N	0.87	1.0
Compound_901	N#CCCn1cccc1	0.31	0.0
Compound_902	NNC(=O)c1cccc2c1cccc2	0.88	1.0
Compound_903	COC1=CC(=O)C(=CC1=O)C1=CC(=O)C(=CC1=O)OC	0.79	1.0
Compound_904	COc1ccc(cc1)C1(CCCC1)C(=O)O	0.3	0.0
Compound_905	CC(=O)OCCN(c1cccc(c1)NC(=O)c1ccccc1)CCOC(=O)C	0.26	0.0
Compound_906	OCCN(c1cccc(c1)NC(=O)c1ccccc1)CCO	0.07	0.0
Compound_907	O=C(OC(C)(C)C)CCCC(=O)OC(C)(C)C	0.78	1.0
Compound_908	CC[n+]1c(C=CN(c2ccccc2)C(=O)C)sc2c1cccc2	0.19	0.0
Compound_909	CCC(=O)F	0.97	1.0
Compound_910	O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O	0.03	0.0
Compound_911	ClCCCC(=O)c1cccs1	0.98	1.0
Compound_912	ClCCCC(=O)c1ccc(cc1)C(C)(C)C	0.96	1.0
Compound_913	CCCCCCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_914	CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.65	1.0
Compound_915	Clc1cccc(c1)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)c1ccccc1	0.91	1.0
Compound_916	CCCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1	0.7	1.0
Compound_917	O=C(c1ccc2c(c1)C(=O)/C(=c/1\[nH]c3ccccc3cc1O)/C2=O)N(C)C	0.13	0.0
Compound_918	NNC(=O)c1ccc(cc1)C(C)(C)C	0.92	1.0
Compound_919	CCOC(=O)C1(CCN(CC1)CCC(=O)c1ccccc1)c1ccccc1	0.02	0.0
Compound_920	COc1ccc(cc1C(C)(C)C)C	0.97	1.0
Compound_921	CCS(=O)(=O)c1ccc(c(c1)N)O	0.57	1.0
Compound_922	CC1=CCC=CC1	0.65	1.0
Compound_923	CCNC(=O)c1cccnc1	0.52	1.0
Compound_924	CCCCCCCCCCCOCCCCCCCCCCC	0.96	1.0
Compound_925	O=N(=O)c1ccc(cc1N)Sc1ccccc1	0.94	1.0
Compound_926	Nc1ccc(cc1N)Sc1ccccc1	0.69	1.0
Compound_927	CCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCC	0.35	0.0
Compound_928	Cc1ccc(c(c1)C(=O)O)C(=O)O	0.31	0.0
Compound_929	O=N(=O)c1c(Cl)ncnc1Cl	0.76	1.0
Compound_930	Nc1c(N)ncnc1Cl	0.88	1.0
Compound_931	Nc1nc2c(n1Cc1ccccc1)cccc2	0.23	0.0
Compound_932	CC(N1CCNCC1)C	0.07	0.0
Compound_933	Clc1cc(=O)n(c(=O)[nH]1)C	0.02	0.0
Compound_934	ONc1ccc(cc1Cl)Cl	0.96	1.0
Compound_935	CCOc1ccc(c(c1)C=O)Br	0.99	1.0
Compound_936	NN1CCOCC1	0.16	0.0
Compound_937	Clc1ccc(nc1)N1C(=O)c2c(C1=O)nccn2	0.07	0.0
Compound_938	C=CC(=O)OC1CC(C)(C)N(C(C1)(C)C)C	0.13	0.0
Compound_939	NNc1ccc(cc1)N=O	0.98	1.0
Compound_940	NC(=Nc1ccc(cc1)N(=O)=O)N=C(N)N	0.76	1.0
Compound_941	CC(C(=O)O)OC	0.6	1.0
Compound_942	C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12	0.41	0.0
Compound_943	c1ccc(cc1)NCc1ccccn1	0.81	1.0
Compound_944	CC1CCC(CC1)C(=O)O	0.15	0.0
Compound_945	ClCCSCc1ccccc1	0.91	1.0
Compound_946	C=COC(=O)C(F)(F)F	0.98	1.0
Compound_947	BrC1CC1	0.97	1.0
Compound_948	COC(=O)C(F)F	0.92	1.0
Compound_949	CC(=O)C(=Cc1ccccc1)C(=O)C	0.95	1.0
Compound_950	Clc1ccc2c(c1)c(=O)[nH]s2	0.88	1.0
Compound_951	CSC(=N)N	0.12	0.0
Compound_952	O=N(=O)c1ccccc1S(=O)(=O)F	0.9	1.0
Compound_953	Nc1nc(CCCCc2nc(N)nc(n2)N)nc(n1)N	0.82	1.0
Compound_954	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C	0.01	0.0
Compound_955	CCOC(=O)C#CC	0.92	1.0
Compound_956	CCCCOc1ccc(cc1)N	0.9	1.0
Compound_957	CCCC(=O)Oc1c[nH]c2c1cccc2	0.56	1.0
Compound_958	O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2	0.99	1.0
Compound_959	Clc1ccc(cc1)Cc1ccccn1	0.95	1.0
Compound_960	OCCOCCOCCOCCOCCOCC	0.98	1.0
Compound_961	O=C(C(=O)O)C1CCCCC1	0.45	0.0
Compound_962	COC1C(OC)N(C(=O)N1COC)COC	0.41	0.0
Compound_963	C1COC(O1)CCc1ccccc1	0.89	1.0
Compound_964	BrCC1OCCO1	0.92	1.0
Compound_965	O=CCCC1CCCCC1	0.95	1.0
Compound_966	ClCCC1OCCO1	0.9	1.0
Compound_967	CC(=O)Nc1ccc(c(c1)C(=O)[O-])N(=O)=O	0.84	1.0
Compound_968	Oc1ccc(c(c1)O)c1ccc(cc1O)O	0.99	1.0
Compound_969	CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O	0.08	0.0
Compound_970	CCCCCCCCCCC(C(=O)O)C(=O)O	0.08	0.0
Compound_971	COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O	0.98	1.0
Compound_972	CC(=C)I	0.99	1.0
Compound_973	ClC(c1ccccn1)Cl	0.99	1.0
Compound_974	ClCc1ccc2c(n1)cccc2	0.99	1.0
Compound_975	C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C	0.94	1.0
Compound_976	COc1ccc2c(c1)cc([nH]2)C(=O)O	0.22	0.0
Compound_977	CCCCCC[NH+](C)C	0.23	0.0
Compound_978	CN(CCN1CCOCC1)C	0.1	0.0
Compound_979	O=C1OCc2c(C1)cccc2	0.98	1.0
Compound_980	COc1cc(CC(=O)O)cc(c1O)OC	0.47	0.0
Compound_981	N#Cc1ccc(c(c1)C#N)Cl	0.97	1.0
Compound_982	N#CCCC1OCCO1	0.8	1.0
Compound_983	NCCCC1OCCO1	0.09	0.0
Compound_984	OC(=O)c1cccc(c1N)C	0.04	0.0
Compound_985	CCCC(=O)c1ccc(cc1O)O	0.97	1.0
Compound_986	NNc1ccc(cc1)S(=O)(=O)N	0.03	0.0
Compound_987	NCc1cccc(c1OC)OC	0.27	0.0
Compound_988	CCSCSCC	0.98	1.0
Compound_989	O=Cc1ccc(cc1)OCc1ccccc1	1.0	1.0
Compound_990	BrC1CCC1	0.95	1.0
Compound_991	NCCCP(=O)(OCC)OCC	0.75	1.0
Compound_992	OCCNc1nc(NCCO)nc(n1)NCCO	0.12	0.0
Compound_993	CCCCCCN=C=S	0.85	1.0
Compound_994	OC1OC2OC(O)C(OC2OC1O)O	0.47	0.0
Compound_995	C1COC(O1)CC1OCCO1	0.81	1.0
Compound_996	C1COC(O1)c1ccc2c(c1)OCO2	0.94	1.0
Compound_997	CSc1nc(SC)nc(n1)Cl	0.84	1.0
Compound_998	OC(=O)Cc1c(C)cc(cc1C)C	0.34	0.0
Compound_999	CN(CC(=O)O)CC(=O)O	0.05	0.0
Compound_1000	S=C=NC12CC3CC(C2)CC(C1)C3	0.92	1.0