Index	SMILES	Probability	Label
Compound_1	ClCc1c(C)c(C)cc(c1C)C	0.84	1.0
Compound_2	ClCc1cc(cc(c1)N(=O)=O)N(=O)=O	0.93	1.0
Compound_3	Oc1ccc2c(c1)c1nc[nH]c1cc2	0.95	1.0
Compound_4	CCCCOP(=O)(C(=O)N(CC)CC)OCCCC	0.78	1.0
Compound_5	CCN(CCOc1ccccc1)CC	0.47	0.0
Compound_6	NC(=O)c1cncs1	0.1	0.0
Compound_7	CCCCCCCCCCCCCCCCCC(=O)N(CO)CO	0.93	1.0
Compound_8	NCCNC(=O)C(C(C(C(CO)O)O)O)O	0.02	0.0
Compound_9	O=C1CCC(=O)OCC(CO1)(C)C	0.87	1.0
Compound_10	CCCCCCCCCCCC(c1ccc(cc1)O)c1ccc(cc1)O	0.98	1.0
Compound_11	CCN(c1ccccc1)O	0.81	1.0
Compound_12	CCNc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O	0.6	1.0
Compound_13	OP(=O)(CCCCCCCCCCCCP(=O)(O)O)O	0.54	1.0
Compound_14	CCCCCCCCOC(=O)Cl	0.99	1.0
Compound_15	COCCOC(=O)CO	0.97	1.0
Compound_16	Oc1c2cccc1Cc1cccc(c1O)Cc1c(c(Cc3c(c(C2)ccc3)O)ccc1)O	0.99	1.0
Compound_17	O=CCOCC=O	0.91	1.0
Compound_18	CCOC(=O)CC(C(=O)OCC)C(=O)OCC	0.37	0.0
Compound_19	O=c1[nH]c(=O)[nH]c(n1)c1ccccc1	0.05	0.0
Compound_20	CCOC(=O)C(C(=O)OCC)(CC(=O)OCC)CC(=O)OCC	0.33	0.0
Compound_21	CCCNC(=O)c1ccccc1O	0.13	0.0
Compound_22	CN(S(=O)(=O)c1ccc(cc1)Cl)C	0.97	1.0
Compound_23	CC(=O)Nc1ccc(cc1)N(C)C	0.77	1.0
Compound_24	Cc1c(NC(=O)C)cccc1Cl	0.98	1.0
Compound_25	Oc1cc(C)c(c(c1)C)Br	0.99	1.0
Compound_26	Cn1c(=O)c2[nH]c(=O)n(c2n(c1=O)C)C	0.01	0.0
Compound_27	CC1(C)COCCOCCOCCOCCO1	0.48	0.0
Compound_28	CC1(C)COCCOCCOCCO1	0.86	1.0
Compound_29	O=C1c2cc(cc(c2c2c1cc(cc2N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.95	1.0
Compound_30	NNC(=O)c1ccccc1OC	0.26	0.0
Compound_31	N#Cc1ccc(cc1)OCCCCCOc1ccc(cc1)C#N	0.98	1.0
Compound_32	CCCCCCCSc1ncn[nH]1	0.73	1.0
Compound_33	CCCCCCSc1ncn[nH]1	0.73	1.0
Compound_34	COc1ccc(cc1)C1(CCCCC1)C(=O)O	0.43	0.0
Compound_35	CCC(=O)Nc1cccc(c1)N(=O)=O	0.41	0.0
Compound_36	Nc1sc2c(n1)c(O)ccc2	0.88	1.0
Compound_37	OC(=O)C(c1ccc2c(c1)CC(=O)c1c(S2)cccc1)C	0.24	0.0
Compound_38	O=N(=O)c1c(C)ccc2c1nccc2	0.87	1.0
Compound_39	Cc1cc(CC(c2cc(C)cc(c2O)C)(C)C)c(c(c1)C)OC(=O)c1ccccc1	0.95	1.0
Compound_40	O=C(C(Cl)(C)C)c1ccccc1	0.97	1.0
Compound_41	N#CC(=O)c1ccncc1	0.93	1.0
Compound_42	ClCC(=O)OCCc1ccccc1	0.96	1.0
Compound_43	CCOC(=O)C(C(=O)c1cc(OC)c(c(c1)OC)OC)C(=O)OCC	0.67	1.0
Compound_44	CN(c1ccc(cc1)C(=C)c1ccc(cc1)N(C)C)C	0.94	1.0
Compound_45	CCCCC1COC(OC1)c1ccc(cc1)C#N	0.92	1.0
Compound_46	COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N	0.25	0.0
Compound_47	COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cn[nH]c1=O	0.01	0.0
Compound_48	CCOC(=O)c1cc(Cl)c(c(c1)Cl)N	0.9	1.0
Compound_49	CCCCCCCCCCCCCCCCNC(=O)c1cc(Cl)c2c(c1O)cccc2	0.33	0.0
Compound_50	CC(Oc1ccc(cc1)O)C	0.97	1.0
Compound_51	OC(=O)C1CCC(=O)N1C(=O)C1CCCN1	0.01	0.0
Compound_52	N#CCc1ccc2c(c1)cccc2	0.98	1.0
Compound_53	OC(=O)CCC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1	0.35	0.0
Compound_54	CCCCCCCC(=O)OCc1c(CO)cnc(c1OC(=O)CCCCCCC)C	0.1	0.0
Compound_55	CCCCCCN1CCOCCOCCOCCOCC1	0.34	0.0
Compound_56	CCCCCCCCN1CCOCCOCCOCCOCC1	0.41	0.0
Compound_57	CCCCCCCCCCN1CCOCCOCCOCCOCC1	0.41	0.0
Compound_58	CCCCCCCCCCCCN1CCOCCOCCOCCOCC1	0.41	0.0
Compound_59	COc1ccc(cc1)C(c1ccc(cc1)OC)c1ccccc1	0.97	1.0
Compound_60	CC(C1=NN=C(C=C(C1)c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C)(C)C	0.05	0.0
Compound_61	CCCCOCN1COCN(C1=O)COCCCC	0.12	0.0
Compound_62	O=C(C(NS(=O)(=O)c1ccc(cc1)C)C)Oc1c[nH]c2c1cccc2	0.17	0.0
Compound_63	CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccc(cc1)Br	0.02	0.0
Compound_64	CC(=O)Oc1ccc(c(c1)C(C)(C)C)OC(=O)C	0.93	1.0
Compound_65	ClCc1ccccc1Cc1ccccc1	0.98	1.0
Compound_66	N#CC1=C(C)/C(=N\Nc2ccc(cc2N(=O)=O)OC)/C(=O)NC1=O	0.12	0.0
Compound_67	C=CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCC#N	0.4	0.0
Compound_68	ClC(=O)c1ccc(cc1)S(=O)(=O)Cl	0.98	1.0
Compound_69	COC(=O)C(CC(C)C)N	0.08	0.0
Compound_70	ON=C	0.61	1.0
Compound_71	C1CC1	0.89	1.0
Compound_72	CN([C@@H]1C(=O)/C(=C(\NCN2CCCC2)/O)/C(=O)[C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)C	0.01	0.0
Compound_73	CCN(c1ccc(c(c1)C)N=Nc1c(C#N)cc(cc1C#N)C)CC	0.46	0.0
Compound_74	CCN(P(=O)(N(CC)CC)OCC=C)CC	0.74	1.0
Compound_75	OCc1c(C)c(C)c(c(c1C)C)CO	0.3	0.0
Compound_76	COc1cc(OC)ccc1C(=O)c1ccc(cc1)OCC(=O)O	0.68	1.0
Compound_77	CC(c1cc(CN(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	0.15	0.0
Compound_78	CC(OOC1(OOC(C)(C)C)CC(C)(C)NC(C1)(C)C)(C)C	0.06	0.0
Compound_79	C=CCOCCOCC=C	0.96	1.0
Compound_80	Brc1cc(C)c(c(c1)Cl)O	0.97	1.0
Compound_81	CC(I)C	0.99	1.0
Compound_82	COc1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccc(cc1)OC	0.9	1.0
Compound_83	N#CSCc1c(Cl)cccc1Cl	0.72	1.0
Compound_84	O=C([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Oc1ccc(cc1)N(=O)=O	0.63	1.0
Compound_85	CCCC(=O)NC(C(=O)O)CCCCN	0.02	0.0
Compound_86	CCCCCCCCCC(=O)NC(C(=O)O)CCCCN	0.02	0.0
Compound_87	ClCC(C)(C)C	0.93	1.0
Compound_88	CCC(CC#N)N	0.21	0.0
Compound_89	NC(=O)C(C)(C)C	0.59	1.0
Compound_90	Oc1ccc(cc1N)S(=O)(=O)c1ccc(c(c1)N)O	0.56	1.0
Compound_91	Oc1cc2ccc(cc2c(c1)S(=O)(=O)O)N1N=C(CC1=O)C	0.51	1.0
Compound_92	CC(=O)Nc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)NC(=O)C	0.53	1.0
Compound_93	COC(=O)C(C(OC)(F)F)(F)F	0.71	1.0
Compound_94	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1c(O)ccc(c1O)C(=O)c1ccccc1	0.88	1.0
Compound_95	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1c(ccc(c1O)O)C(=O)c1ccccc1	0.89	1.0
Compound_96	Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1cccc2c1cccc2	0.99	1.0
Compound_97	OCCC(CCO)(O)C	0.45	0.0
Compound_98	NS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)N	0.24	0.0
Compound_99	CCn1/c(=C\2/SC(=S)N(C2=O)CC(=O)O)/sc2c1cccc2	0.08	0.0
Compound_100	O=Cc1ccc2c(c1)c1ccccc1n2CC	0.82	1.0
Compound_101	N#N=Nc1cccc(c1)S(=O)(=O)c1cccc(c1)N=N#N	0.79	1.0
Compound_102	O=N(=O)c1cc(ccc1OCCCOc1ccc(cc1N(=O)=O)N(=O)=O)N(=O)=O	0.77	1.0
Compound_103	Nc1ccc(cc1)Cc1ccc(c(c1)N)C	0.89	1.0
Compound_104	O=C=Nc1ccc(cc1)Cc1ccc(c(c1)N=C=O)C	0.68	1.0
Compound_105	O=C=Nc1ccc(cc1)Sc1ccccc1N=C=O	0.28	0.0
Compound_106	O=C(C(=O)OCc1ccccc1)OCc1ccccc1	0.85	1.0
Compound_107	OCCn1n(CCO)c(=O)n(c1=O)CCO	0.02	0.0
Compound_108	CCCCCCCCc1ccc(c(c1)O)O	0.85	1.0
Compound_109	O=C(C(=O)C(=O)O)C(=O)O	0.09	0.0
Compound_110	BrCC(Br)(Cl)Cl	0.98	1.0
Compound_111	O=C(c1ccc(c(c1)S(=O)(=O)N)Cl)NN1Cc2c(C1C)cccc2	0.06	0.0
Compound_112	O=C([C@H]1[C@@H](C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)c(c(c1F)F)F	0.41	0.0
Compound_113	Oc1cc(Cl)c(cc1Cl)I	0.95	1.0
Compound_114	CCCCCCCCCCCCNC(=O)c1cc(Cl)c2c(c1O)cccc2	0.33	0.0
Compound_115	COC(=O)Cc1c(C)[nH]c2c1cc(OC)cc2	0.4	0.0
Compound_116	O=CNc1scc(n1)CC(=O)O	0.05	0.0
Compound_117	CCC(=O)N(C)C	0.49	0.0
Compound_118	CCOC(=O)C(C(C)(C)C)C(=O)OCC	0.85	1.0
Compound_119	CCCCNS(=O)(=O)c1cccc2c1c(O)cc(c2)S(=O)(=O)Nc1ccc(cc1)Cl	0.24	0.0
Compound_120	CCCCNS(=O)(=O)c1cccc2c1c(O)cc(c2)S(=O)(=O)Nc1ccccc1	0.33	0.0
Compound_121	CCOC(=O)C(C(=O)OCC)C(C)C	0.6	1.0
Compound_122	BrC(C(Br)(Br)Br)Br	0.99	1.0
Compound_123	CC(=O)C(C)(C)C	0.97	1.0
Compound_124	CC(c1ccc(c(c1)C(C)(C)C)O)C	1.0	1.0
Compound_125	CCOC(CP(=O)(OCC)OCC)OCC	0.97	1.0
Compound_126	Cc1c(C(=O)OCC)c2c([nH]1)ccc(c2)O	0.53	1.0
Compound_127	CCOC(=O)c1cc(Br)ccc1Cl	0.97	1.0
Compound_128	CCC(=C)CC	0.87	1.0
Compound_129	Nc1snc(n1)C(=NOC(C(=O)OC(C)(C)C)(C)C)C(=O)O	0.01	0.0
Compound_130	C1CC2=C(C1)CC=CC2	0.91	1.0
Compound_131	N#CCS(=O)(=O)c1ccccc1	0.82	1.0
Compound_132	CCOC(=O)CS(=O)(=O)c1ccccc1	0.75	1.0
Compound_133	COC(=O)[C@@H]1CCCC[C@H]1C	0.81	1.0
Compound_134	CCOC(=O)CN(Cc1ccccc1)C=O	0.64	1.0
Compound_135	COC(=O)c1c[nH]c(=S)n1Cc1ccccc1	0.06	0.0
Compound_136	COCCCN(CCO)CCO	0.38	0.0
Compound_137	Cc1[nH]n(c(=O)c1C)c1ccc(cc1)S(=O)(=O)O	0.07	0.0
Compound_138	CCN1CC(=O)N=C1N	0.02	0.0
Compound_139	ICc1ccc(o1)C=O	0.96	1.0
Compound_140	CCCCCCCCCCCCCCCCCCOCCCN	0.96	1.0
Compound_141	CCCCCCCCCCCCCCOCCCN	0.96	1.0
Compound_142	CCC(S(=O)(=O)CC)(S(=O)(=O)CC)C	0.35	0.0
Compound_143	CCCCCCCCC(=O)OOC(=O)CCCCCCCC	0.65	1.0
Compound_144	Nc1ccc(cc1)c1[nH]c2c(n1)ccc(c2)N	0.44	0.0
Compound_145	CCOC(=O)C#CC(=O)OCC	0.93	1.0
Compound_146	O=C1NC(=O)NC(=O)C1(O)C1(O)C(=O)NC(=O)NC1=O	0.05	0.0
Compound_147	ICOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C	0.73	1.0
Compound_148	ClCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C	0.79	1.0
Compound_149	Clc1cc2c(O)csc2c(c1Cl)Cl	0.99	1.0
Compound_150	C=CCC(C)(C)C	0.92	1.0
Compound_151	O=COC(C)(C)C	0.91	1.0
Compound_152	C=CCC(=C)C	0.85	1.0
Compound_153	CC(=O)CC(=O)NC(=O)N	0.06	0.0
Compound_154	Oc1cc2c(cc1O)oc1c(c2c2cccnc2)cc(c(=O)c1)O	0.98	1.0
Compound_155	OCC(N(=O)=O)(C)C	0.84	1.0
Compound_156	O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1c(C)cccc1C)Nc1c(C)cccc1C	0.79	1.0
Compound_157	CC#CCO	0.95	1.0
Compound_158	Brc1cc(Cl)c2c(c1O)nccc2	0.98	1.0
Compound_159	O=C1c2c(cccc2C(=O)c2c1cccc2Sc1ccccc1C(=O)O)Sc1ccccc1C(=O)O	0.51	1.0
Compound_160	CC(=CC=C(C)C)C	0.75	1.0
Compound_161	CC1=C(C)C2(C1(C)C(=C2C)C)C	0.79	1.0
Compound_162	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCc1ccco1	0.65	1.0
Compound_163	CSc1ccc2c(c1)Nc1c(S2)cccc1	0.7	1.0
Compound_164	CCCC#CC	0.97	1.0
Compound_165	N#C/C=C/C#N	0.85	1.0
Compound_166	CCCOC=C	0.99	1.0
Compound_167	C=CCCCC=O	0.97	1.0
Compound_168	CCCC#CCO	0.99	1.0
Compound_169	O=C1C=CC(=O)N1c1ccc(cc1)S(=O)(=O)N=N#N	0.48	0.0
Compound_170	O=C(c1ccccc1)N1CC1	0.06	0.0
Compound_171	CCCCCCP(=O)(CCCCCC)O	0.86	1.0
Compound_172	CCN(CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CC	0.04	0.0
Compound_173	CCN(CCC(=O)c1ccc(cc1)F)CC	0.13	0.0
Compound_174	C=COCCOC=C	0.97	1.0
Compound_175	CCN1C(=S)SCC1=O	0.46	0.0
Compound_176	CCCCCCCCCCC#C	0.99	1.0
Compound_177	CCCCCCCCCCCCC#C	0.99	1.0
Compound_178	CCCCCCCCCCCCCC#C	0.99	1.0
Compound_179	CCCCCCCCCCCCOC=C	0.97	1.0
Compound_180	CC(C1OCC(CO1)(C)C)C	0.77	1.0
Compound_181	CC1CN1C(=O)c1cccc(c1)C(=O)N1CC1C	0.07	0.0
Compound_182	C1OC1C=O	0.78	1.0
Compound_183	O=C1OC2(c3c1cccc3)c1cc(Cl)c(cc1Oc1c2cc(Cl)c(c1)O)O	0.96	1.0
Compound_184	CC1=C(C)CCC1	0.42	0.0
Compound_185	ClCc1cccs1	0.98	1.0
Compound_186	Cc1ccc(s1)Br	0.99	1.0
Compound_187	ClC12CCC(C2)CC1	0.98	1.0
Compound_188	NNC(=O)c1ccccc1C	0.78	1.0
Compound_189	OCCC1CCCC1	0.92	1.0
Compound_190	OOC1CCCCC1	0.95	1.0
Compound_191	Cc1cccc2c1cccn2	0.99	1.0
Compound_192	O=C1OC(c2c1cccc2)(c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O	0.99	1.0
Compound_193	O=c1n(C)c(nnc1C(C)(C)C)N(C)C	0.11	0.0
Compound_194	NCCCN1CCCC1=O	0.02	0.0
Compound_195	O=C1OC(=O)C(=C1C)C	0.78	1.0
Compound_196	CC(Cc1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(N)cc(c1O)CC(C)C)C	0.75	1.0
Compound_197	CC(Oc1ccc(cc1)N)C	0.98	1.0
Compound_198	CCCCCCCCOC(=O)CS	0.96	1.0
Compound_199	CCCCC(=O)C1=C(C)CCCC1(C)C	0.95	1.0
Compound_200	COc1ccccc1Cl	0.99	1.0
Compound_201	Cn1c(Cl)cnc1c1ccccc1	0.61	1.0
Compound_202	CCC(c1ccccc1)(C(=O)OCC)C(=O)OCC	0.86	1.0
Compound_203	BrCc1cccc(c1)Cl	0.9	1.0
Compound_204	N#Cc1cccc(c1)Cl	0.95	1.0
Compound_205	COc1cccc(c1)I	0.97	1.0
Compound_206	ClSc1ccccc1N(=O)=O	0.81	1.0
Compound_207	C#Cc1ccc(cc1)C	0.97	1.0
Compound_208	N#Cc1ccc(cc1)O	0.91	1.0
Compound_209	CC(=O)CC1OCCO1	0.88	1.0
Compound_210	CCCCN1CCCC1	0.76	1.0
Compound_211	O=c1cc(N)[nH]c(n1)C	0.07	0.0
Compound_212	CCOC(=O)C1CCCCC1C(=O)O	0.56	1.0
Compound_213	Nc1cccc2c1nsn2	0.84	1.0
Compound_214	Brc1ncnc2c1[nH]cn2	0.4	0.0
Compound_215	Cc1n(C)c(c(c1C)C)C	0.64	1.0
Compound_216	O=C(C1CCC(=O)N1)OC(c1ccccc1)c1ccccc1	0.02	0.0
Compound_217	C=CC(=O)c1ccccc1	0.99	1.0
Compound_218	O=C(CC(C)(C)C)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.04	0.0
Compound_219	CCCOC(=O)c1cccnc1	0.35	0.0
Compound_220	ClC(c1ccccc1)(c1ccccc1)c1ccccc1	0.91	1.0
Compound_221	Cc1ccc(cc1N1CC[NH2+]CC1)Cl	0.04	0.0
Compound_222	OC(c1ccccc1)(c1ccccc1)c1ccccc1	0.99	1.0
Compound_223	CC(=Cc1ccccc1)C	0.89	1.0
Compound_224	CC(=O)CC1=CCCCC1	0.87	1.0
Compound_225	CCC1OCC(CO1)(C)C	0.84	1.0
Compound_226	CCc1ccc(cc1)CO	0.82	1.0
Compound_227	C(CP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1	0.96	1.0
Compound_228	OC12CC3CC(C2)CC(C1)C3	0.94	1.0
Compound_229	N#CC(=Cc1ccc(cc1C)N(CCCCCCN(c1ccc(c(c1)C)C=C(C#N)C#N)C)C)C#N	0.49	0.0
Compound_230	O=N(=O)c1cccc(c1N)Cl	0.87	1.0
Compound_231	C=Cc1c(C)cc(cc1C)C	0.96	1.0
Compound_232	O=C1OCc2c(N1)c(Br)cc(c2)Br	0.52	1.0
Compound_233	Cc1cc(C)[nH]c(=O)c1C#N	0.26	0.0
Compound_234	O=C1CCC2=C1CCCCC2	0.96	1.0
Compound_235	Brc1ccc(c(c1)N(=O)=O)O	0.96	1.0
Compound_236	OC(=O)C(c1ccccc1)(c1ccccc1)O	0.21	0.0
Compound_237	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC	0.63	1.0
Compound_238	CN1C(=O)CC(=O)N(C1=O)C	0.08	0.0
Compound_239	O=C1NC(=O)NC(=O)C1(C)c1ccccc1	0.38	0.0
Compound_240	OC(=O)c1ccc(c(c1)Br)C	0.82	1.0
Compound_241	[O-]C(=O)c1ccc(c(c1)C)Br	0.95	1.0
Compound_242	CC(c1ccc(cc1)N)(C)C	0.95	1.0
Compound_243	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCCCCCCNC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	0.28	0.0
Compound_244	ClP(=O)(Oc1ccccc1)Cl	0.98	1.0
Compound_245	CC(COC(=O)[C@@H](O)C)C	0.68	1.0
Compound_246	CCC1(CC)C(=O)CCNC1=O	0.02	0.0
Compound_247	CC(Nc1ccc(cc1)Cl)C	0.96	1.0
Compound_248	O=C1c2ccccc2C(=O)c2c1c(N)c(Br)c1c2[nH]c2c(c1=O)cccc2	0.85	1.0
Compound_249	COc1cc(OC)ccc1C(=CC(=O)O)C	0.1	0.0
Compound_250	OCC12CC3CC(C2)CC(C1)C3	0.24	0.0
Compound_251	BrCCn1c(=O)[nH]c2c(c1=O)cccc2	0.02	0.0
Compound_252	CC(N(C(C)C)CCC(c1ccccc1)(c1ccccc1)C#N)C	0.2	0.0
Compound_253	Fc1[n-]c(=O)c(c(c1Cl)N)Cl	0.05	0.0
Compound_254	CCOC(=O)C1(CCCN(CC1)C)c1ccccc1	0.02	0.0
Compound_255	Cc1ccc(cc1C)Oc1ccc(c(c1)C)C	0.98	1.0
Compound_256	Nc1cc2ccccc2cc1N	0.93	1.0
Compound_257	N1CCC(CC1)c1ccccc1	0.06	0.0
Compound_258	C1COC(OC1)c1ccccc1	0.86	1.0
Compound_259	C=Cc1ccc2c(n1)cccc2	0.98	1.0
Compound_260	Nc1ncc[nH]1	0.86	1.0
Compound_261	CCOC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F	0.98	1.0
Compound_262	SCC(=O)OCC(COC(=O)CS)(C)C	0.51	1.0
Compound_263	COc1cc(C=O)c(cc1OC)C	0.98	1.0
Compound_264	CCC1CN1C(=O)c1cc(cc(c1)C(=O)N1CC1CC)C(=O)N1CC1CC	0.33	0.0
Compound_265	BrCc1cc(ccc1O)N(=O)=O	0.9	1.0
Compound_266	Cc1ccc(cc1)Nc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-]	0.96	1.0
Compound_267	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC=C(C)C	0.01	0.0
Compound_268	CSCc1ncc(c(n1)OC(=O)N(C)C)OC	0.16	0.0
Compound_269	CCN(Cc1ccccc1)CC	0.13	0.0
Compound_270	CCC(C(=O)OCC)(C(=O)OCC)CC	0.59	1.0
Compound_271	CC(=O)c1sc(=S)[nH]c1C	0.48	0.0
Compound_272	CC(=O)OC1CCCCCCC1	0.96	1.0
Compound_273	CC(CCS(=O)CCC(C)C)C	0.8	1.0
Compound_274	CN(S(=O)(=O)Oc1ccc(cc1)N)C	0.96	1.0
Compound_275	COC(=O)C1CCC(=O)N1CN1C(=O)CCC1C(=O)OC	0.26	0.0
Compound_276	Oc1ccc(cc1)C(C(c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O	0.99	1.0
Compound_277	Clc1ccc(cc1)OP(=O)(Cl)Cl	0.94	1.0
Compound_278	CSC[C@@H](C(=O)O)N	0.01	0.0
Compound_279	CCC1(CC)C(=O)NC(=S)NC1=O	0.06	0.0
Compound_280	COc1cc(ccc1Br)N(=O)=O	0.97	1.0
Compound_281	OCCCCCCCCCCCCCCCCO	0.97	1.0
Compound_282	Cc1cc(C)cc(c1S(=O)(=O)Cl)C	0.97	1.0
Compound_283	CC(=O)NCC(=O)C	0.15	0.0
Compound_284	CCCC(C(=O)OCOC(=O)C(C)(C)C)CCC	0.91	1.0
Compound_285	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2=O)C)C	0.68	1.0
Compound_286	OCCc1cccc2c1cccc2	0.77	1.0
Compound_287	BrCC(=O)OCCCOC(=O)CBr	0.95	1.0
Compound_288	Nc1nc(CCCCCCCCCCc2nc(N)nc(n2)N)nc(n1)N	0.75	1.0
Compound_289	Nc1ccc(c(c1)Br)C	0.97	1.0
Compound_290	O=N(=O)c1ccc(c(c1)I)C	0.82	1.0
Compound_291	O=N(=O)c1ccc(c(c1)Br)C	0.92	1.0
Compound_292	O=C(c1ccccc1)OC(C)(C)C	0.97	1.0
Compound_293	COC(=O)c1cc(N)c(cc1OC)NC(=O)C	0.12	0.0
Compound_294	OC(=O)c1cnc([nH]1)c1ccccc1	0.07	0.0
Compound_295	O=C1CC[NH+](C1)Cc1ccccc1	0.12	0.0
Compound_296	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C	0.12	0.0
Compound_297	O1C(OC(OC1Cc1ccccc1)Cc1ccccc1)Cc1ccccc1	0.92	1.0
Compound_298	O=CN1CC[NH2+]CC1	0.04	0.0
Compound_299	OCCOCCOCCOCCOCCOCCOC(=O)C=C	0.96	1.0
Compound_300	N#CC1(CCCC1)c1ccccc1	0.96	1.0
Compound_301	CC(=O)Oc1ccc(cc1)N=C1C=CC(=O)C=C1	0.81	1.0
Compound_302	ClN1C(=O)N(C2C1N(Cl)C(=O)N2Cl)Cl	0.2	0.0
Compound_303	O=C([C@@H](NC(=O)OCc1ccccc1)CCC(=O)N)Oc1ccc(cc1)N(=O)=O	0.3	0.0
Compound_304	O=N(=O)c1ccc(c2c1cccc2)N	0.99	1.0
Compound_305	c1ccc2c(c1)c1ccccc1CC2	0.98	1.0
Compound_306	CCCC(C(=O)OCC(COC(=O)C(CCC)CCC)O)CCC	0.17	0.0
Compound_307	COc1ccc(cc1)NC(=O)C=C	0.99	1.0
Compound_308	C=CC(=O)Nc1ccc(cc1)N(=O)=O	0.88	1.0
Compound_309	CC(CCCOC(=O)C(=C)C)C	0.81	1.0
Compound_310	O=C(c1ccccc1)N1CCCCC1	0.22	0.0
Compound_311	COc1cc2oc(=O)ccc2cc1O	0.57	1.0
Compound_312	CC1(C)COC(OC1)c1ccccc1	0.75	1.0
Compound_313	OCc1cc(Cl)cc(c1O)N(=O)=O	0.71	1.0
Compound_314	CC=CC=CCN1CC(O)C(C(C1CO)O)O	0.02	0.0
Compound_315	CC/C(=C(\c1ccc(cc1)OC)/CC)/c1ccc(cc1)OC	0.39	0.0
Compound_316	OCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1	0.02	0.0
Compound_317	O=N(=O)c1ccc(cc1)OP(=O)(Cl)Cl	0.99	1.0
Compound_318	C=COC(=O)OCCOCCOC(=O)OC=C	0.95	1.0
Compound_319	O=C1CCC(N1)C(=O)Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O	0.02	0.0
Compound_320	CCOC(=O)c1cccc(c1)O	0.99	1.0
Compound_321	CCCCOS(=O)(=O)c1ccc(cc1)C	0.88	1.0
Compound_322	C=CCOCCOC(=O)C=C	0.96	1.0
Compound_323	CCC(CO)(CO)C	0.4	0.0
Compound_324	O=Cc1c(OCCCCC(=O)O)cccc1O	0.72	1.0
Compound_325	CCOC(=O)Cc1c[nH]c2c1cccc2	0.64	1.0
Compound_326	ClCCCCCCNC(=O)P(=O)(OCC)OCC	0.35	0.0
Compound_327	N#CC(OC(=O)C)(C#N)C	0.84	1.0
Compound_328	CCOc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC1CCCCC1	0.11	0.0
Compound_329	CNC1=CC(=O)c2c(OC1)cccc2	0.55	1.0
Compound_330	CCOC(=O)CC(C=C)(C)C	0.84	1.0
Compound_331	On1c(=O)c2cccc3c2c(c1=O)ccc3	0.21	0.0
Compound_332	O=Cc1cccc2c1OCO2	0.97	1.0
Compound_333	CC(=O)c1cc(cc(c1)C(=O)C)C(=O)C	0.99	1.0
Compound_334	O=c1[nH]c2c(o1)nc(nc2)Nc1ccc(cc1)S(=O)(=O)N	0.04	0.0
Compound_335	COC(COCC(OC)OC)OC	0.74	1.0
Compound_336	O=N(=O)c1c(N(=O)=O)c(Cl)c(c(c1Cl)Cl)Cl	0.89	1.0
Compound_337	CC(=O)C(c1ccccc1)c1ccccc1	0.69	1.0
Compound_338	CCSc1nc(=O)n(c(=O)n1N)CC(C)(C)C	0.35	0.0
Compound_339	CC(=O)c1ccc2c(c1)Cc1c2cccc1	0.98	1.0
Compound_340	O=C1c2ccccc2c2n1c1cccc3c1c(n2)c(cc3)S(=O)(=O)Nc1ccccc1	0.13	0.0
Compound_341	O=C1c2ccccc2c2n1c1cccc3c1c(n2)ccc3S(=O)(=O)Nc1ccccc1	0.11	0.0
Compound_342	ClC(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.28	0.0
Compound_343	Cc1ccc2c(c1)cc1c(c2)ccc(c1)C	1.0	1.0
Compound_344	O=C(Nc1cccc(c1C)NC(=O)OCCOC(=O)C(=C)C)OC1CCC(CC1)C(C1CCC(CC1)OC(=O)Nc1cccc(c1C)NC(=O)OCCOC(=O)C(=C)C)(C)C	0.23	0.0
Compound_345	O=C1C=C/C(=N\Nc2ccc(cc2)Nc2ccc(cc2S(=O)(=O)O)N(=O)=O)/C(=O)C1=NNc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.76	1.0
Compound_346	OC(=O)CN(CC(=O)Nc1c(C)cc(c(c1C)Br)C)CC(=O)O	0.02	0.0
Compound_347	Clc1ccccc1NNc1ccccc1Cl	0.9	1.0
Compound_348	CCC(OC(=O)N)(CC)C	0.27	0.0
Compound_349	Nc1cc2c(cc1)sc1=NCCn21	0.07	0.0
Compound_350	O=C1c2cc3n[nH]nc3cc2C(=O)c2c1cccc2	0.6	1.0
Compound_351	Nc1nc(NCCNc2nc(N)nc(n2)N)nc(n1)NCCNc1nc(N)nc(n1)N	0.39	0.0
Compound_352	CCN(CCOc1ccc(cc1)C(c1ccc(cc1)C)(Cc1ccc(cc1)Cl)O)CC	0.01	0.0
Compound_353	OC(=O)c1ccc2c(c1)C(=O)c1c2cccc1	0.78	1.0
Compound_354	CCCCP(=O)(OCCCC)OCCCC	0.97	1.0
Compound_355	N#Cc1cc(Cl)c(c(c1)Cl)N	0.95	1.0
Compound_356	COc1ccc2c3c1cccc3c(=O)n(c2=O)CC(CN(C)C)(C)C	0.05	0.0
Compound_357	O=c1sc(=S)[nH]c(=O)[nH]1	0.38	0.0
Compound_358	Cc1cc(O)c(cc1Cc1cc(c(cc1C)O)S(=O)(=O)O)S(=O)(=O)O	0.16	0.0
Compound_359	CCOC(=O)C(=O)Cc1ccccc1N(=O)=O	0.93	1.0
Compound_360	OC(=O)CCC(=O)c1ccc2c(c1)CCCC2	0.2	0.0
Compound_361	Nc1ccc(cc1)NC(=O)c1ccc(cc1)N	0.97	1.0
Compound_362	Nc1nc(NC2CCCCC2)nc(n1)Cl	0.57	1.0
Compound_363	CC(=O)c1ccc(cc1)CCc1ccccc1	0.61	1.0
Compound_364	O=CNc1ccc(cc1)S(=O)(=O)Nc1nccs1	0.21	0.0
Compound_365	ClCC(=O)N1c2ccccc2Sc2c1cccc2	0.54	1.0
Compound_366	OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1	0.01	0.0
Compound_367	ClCC1(CCl)COC1	0.95	1.0
Compound_368	BrCC(Br)Br	0.92	1.0
Compound_369	OC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)O	0.82	1.0
Compound_370	O=C(c1ccccc1)NNC(=O)c1ccccc1	0.67	1.0
Compound_371	O=C1C=C[C@]2(C(=C1)CCC1[C@@H]2C(O)C[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)COC(=O)C(C)(C)C)C)C	0.33	0.0
Compound_372	CC(=C)C#C	0.91	1.0
Compound_373	CC(C#N)C	0.97	1.0
Compound_374	ClCCCCCC(=O)C(=O)OCC	0.96	1.0
Compound_375	OCC(C(C(C(C(=O)NCCCCCCNC(=O)C(C(C(C(CO)O)O)O)O)O)O)O)O	0.03	0.0
Compound_376	NNS(=O)(=O)c1ccc(c(c1)C)Oc1ccc(cc1C)S(=O)(=O)NN	0.14	0.0
Compound_377	N#CN1c2ccccc2C=C(c2c1cccc2)N(=O)=O	0.64	1.0
Compound_378	N#CN1c2ccccc2CC(=O)c2c1cccc2	0.08	0.0
Compound_379	Clc1c2=Nc3ccc(c(c3Oc2c(c2=Nc3c(Oc12)c(c(cc3)Nc1cc(c(cc1S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)O)Cl)S(=O)(=O)O)Nc1cc(c(cc1S(=O)(=O)O)N)S(=O)(=O)O	0.75	1.0
Compound_380	CC1OCCOCCOCCOCCOC(CNC1)C	0.08	0.0
Compound_381	CC1CNCC(C)OCCOCCOCCO1	0.08	0.0
Compound_382	S=c1sc(=S)[nH]c(=O)[nH]1	0.63	1.0
Compound_383	O=c1nc(Sc2ccccc2)sc(=S)[nH]1	0.57	1.0
Compound_384	COc1nc(=O)[nH]c(=S)s1	0.2	0.0
Compound_385	O=C=NCCCCCCCCCCCN=C=O	0.48	0.0
Compound_386	O=C(c1ccc(cc1)Cl)OC(=O)c1ccc(cc1)Cl	0.89	1.0
Compound_387	CCC(=O)N	0.55	1.0
Compound_388	OCCNC(=O)c1cc2ccc(cc2oc1=O)O	0.07	0.0
Compound_389	O=C(NC1CCC(CC1)CC1CCC(CC1)NC(=O)OOC(C)(C)C)OOC(C)(C)C	0.16	0.0
Compound_390	O=Cc1cccc(c1)Oc1ccc(c(c1)Cl)Cl	0.99	1.0
Compound_391	COc1cc(NC(=O)c2ccccc2)c2c(c1NC(=O)c1ccccc1)C(=O)c1c(C2=O)cccc1	0.63	1.0
Compound_392	OCC1OC(Oc2ccc3c(c2)oc(=O)c(c3)C(=O)NCCCCC2(C(=O)NCNC2=O)c2ccccc2)C(C(C1O)O)O	0.02	0.0
Compound_393	OCC1OC(Oc2ccc3c(c2)oc(=O)c(c3)C(=O)NCCCCC2(C(=O)NC(=O)NC2=O)c2ccccc2)C(C(C1O)O)O	0.01	0.0
Compound_394	CC(CC(=O)OC1CCCC(C1)C)C	0.38	0.0
Compound_395	OCCN(C(=O)c1c(I)c(C(=O)N(CCO)CCO)c(c(c1I)C(=O)N(CCO)CCO)I)CCO	0.06	0.0
Compound_396	ClC(=O)c1c(I)c(C(=O)Cl)c(c(c1I)C(=O)Cl)I	0.97	1.0
Compound_397	OC(=O)c1c(I)c(C(=O)O)c(c(c1I)C(=O)O)I	0.68	1.0
Compound_398	COC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)OC	0.93	1.0
Compound_399	BrC(C(Br)Br)Br	0.97	1.0
Compound_400	BrC(=C(Br)Br)Br	0.96	1.0
Compound_401	COC(=O)CCN(Cc1ccccc1)CCC(=O)OC	0.04	0.0
Compound_402	NC(=S)C(=S)N	0.49	0.0
Compound_403	NCCCCNC1CCCCC1	0.26	0.0
Compound_404	COc1cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](C2)O)ccc1OC	0.0	0.0
Compound_405	Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=S)[nH]c2c(c1=O)cccc2	0.0	0.0
Compound_406	Cc1nc2scc(n2c(=O)c1CCN1CCC(CC1)c1c[nH]c2c1cccc2)C	0.0	0.0
Compound_407	COc1ccc(cc1)C(=O)OC(=O)c1ccc(cc1)OC	0.98	1.0
Compound_408	CCOC(=O)CCN(Cc1ccccc1)CC(=O)OCC	0.12	0.0
Compound_409	OC(=O)C(CCCOc1ccc(c(c1)c1ccccc1)OCCCC(C(=O)O)(C)C)(C)C	0.33	0.0
Compound_410	Oc1ccc(cc1)P(=O)(c1ccc(cc1)O)c1ccccc1	0.97	1.0
Compound_411	OCc1ccc(c(c1)N(=O)=O)N(=O)=O	0.92	1.0
Compound_412	CN=C1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.37	0.0
Compound_413	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C	0.19	0.0
Compound_414	Cc1ccc(cc1Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.21	0.0
Compound_415	Cc1ccc(c(c1)N)S(=O)(=O)N(C)C	0.83	1.0
Compound_416	CCN(CCOc1ccc(cc1)C(=O)c1ccccc1)CC	0.52	1.0
Compound_417	Nc1ccc(c(c1)S(=O)(=O)Nc1ccccc1)C	0.67	1.0
Compound_418	OCCOc1ccc(cc1)/C=C/c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.33	0.0
Compound_419	O=C(c1cccnc1)Oc1ccc(cc1C(C)(C)C)C1CCCCC1	0.8	1.0
Compound_420	O=N(=O)c1ccc(c(c1)S(=O)(=O)Nc1ccccc1)C	0.74	1.0
Compound_421	OCN(C(P(=O)(O)O)(P(=O)(O)O)C)CO	0.18	0.0
Compound_422	CC(C(O)(C)C)(c1ccc(cc1)Cl)O	0.77	1.0
Compound_423	c1ccc(cc1)CN1CCN(CC1)c1coc2c1cccc2	0.01	0.0
Compound_424	Oc1ccc(cc1Cl)C(c1ccc(c(c1)Cl)O)(C)C	0.99	1.0
Compound_425	CC(=O)Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O	0.93	1.0
Compound_426	C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)O	0.06	0.0
Compound_427	COS(=O)(=O)c1ccccc1	0.95	1.0
Compound_428	CC(NS(=O)(=O)c1ccc(c(c1)N)O)C	0.07	0.0
Compound_429	Nc1cccc(c1)S(=O)(=O)Nc1ccccc1	0.35	0.0
Compound_430	CNS(=O)(=O)c1ccc(c(c1)N)O	0.04	0.0
Compound_431	c1ccc2c(c1)cc(cc2)c1nnc(o1)c1ccc2c(c1)cccc2	0.61	1.0
Compound_432	ClCCCC(=O)c1ccc(cc1OC)OC	0.82	1.0
Compound_433	Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1C	0.48	0.0
Compound_434	OS(=O)(=O)c1cc(NN=C2C(=O)c3cc(NN=C4C=CC(=O)C(=NNc5ccc(cc5)N(=O)=O)C4=O)ccc3C=C2S(=O)(=O)O)c(c(c1)N(=O)=O)O	0.65	1.0
Compound_435	Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1	0.2	0.0
Compound_436	O=N(=O)c1cccc(c1)NS(=O)(=O)c1ccccc1	0.53	1.0
Compound_437	NC(=NN=C(/C=C/c1ccc(o1)N(=O)=O)/C=C/c1ccc(o1)N(=O)=O)N	0.51	1.0
Compound_438	CC(C1(CCc2ccc(cc2)Cl)OC1)(C)C	0.92	1.0
Compound_439	CCOC(=O)C(O)(C)C	0.85	1.0
Compound_440	OC(=O)CCNC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O	0.01	0.0
Compound_441	CCC(=O)c1ccc2c(c1)N(C(=O)C)c1c(S2)cccc1	0.6	1.0
Compound_442	COC(=O)C(=C)Cl	0.98	1.0
Compound_443	OC(C(=O)O)C(=O)O	0.05	0.0
Compound_444	CC(OC(C)(C)C)COC(C)(C)C	0.93	1.0
Compound_445	CNC1CCCCCCCCC1	0.47	0.0
Compound_446	OC(=O)C1(CCCC1)c1ccc(cc1)Cl	0.29	0.0
Compound_447	Nc1ccc2c(c1)c(=O)cc([nH]2)c1ccccc1	0.67	1.0
Compound_448	Nc1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccccc1	0.23	0.0
Compound_449	CCc1ccc2c(c1)C(C)(C)CCC2(C)C	0.98	1.0
Compound_450	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1OC(=O)c1cccnc1)C	0.02	0.0
Compound_451	OCc1ccc(c(c1)C)N(=O)=O	0.88	1.0
Compound_452	OCc1cccc(c1N(=O)=O)C	0.74	1.0
Compound_453	OCc1cc(ccc1Cl)N(=O)=O	0.89	1.0
Compound_454	OCC1(CC1)c1ccc(cc1)Cl	0.44	0.0
Compound_455	O=C1C=C(OC(C1)(C)C)C(=O)[O-]	0.09	0.0
Compound_456	c1ccc(cn1)Cn1cccc1	0.19	0.0
Compound_457	OC(=O)[C@@H]1C[C@H]2[C@@H](N1)CCCC2	0.01	0.0
Compound_458	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](O)C)C)C	0.06	0.0
Compound_459	CCCc1cc(ccn1)C(=O)N	0.32	0.0
Compound_460	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.91	1.0
Compound_461	CCCCCCC(=O)C#N	0.89	1.0
Compound_462	O=C(ON1C(=O)CCC1=O)COc1ccc2c(c1)cccc2	0.13	0.0
Compound_463	CC(=O)NC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.77	1.0
Compound_464	CN(c1c(C)n(n(c1=O)c1ccccc1)C)CN(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.05	0.0
Compound_465	CN(Cc1cc2c(C)cc(=O)oc2cc1O)CC(=O)O	0.1	0.0
Compound_466	COc1ccc(c(c1C)C)N(=O)=O	0.97	1.0
Compound_467	Nc1ccc2c(c1)cccc2S(=O)(=O)O	0.98	1.0
Compound_468	O=C1OS(=O)(=O)c2c1cccc2	0.89	1.0
Compound_469	CCN(S(=O)(=O)c1ccccc1N(=O)=O)c1ccccc1	0.74	1.0
Compound_470	CCN(S(=O)(=O)c1ccccc1N)c1ccccc1	0.56	1.0
Compound_471	Nc1ccc2c(c1S(=O)(=O)O)cccc2	0.96	1.0
Compound_472	NCC(N)(C)C	0.13	0.0
Compound_473	O=N(=O)c1c(C)cccc1C	0.97	1.0
Compound_474	O1C2C1C1C(C2)C2CC1C1C2O1	0.43	0.0
Compound_475	Cc1ccc2c(c1c1c(C)ccc3c1C(=O)c1ccccc1C3=O)C(=O)c1c(C2=O)cccc1	0.99	1.0
Compound_476	Clc1cc(Cl)c2c3c1ccc1c3c(cc2)c(cc1Cl)Cl	1.0	1.0
Compound_477	O=C1OC(=O)c2c3c1ccc1c3c(cc2)C(=O)OC1=O	0.79	1.0
Compound_478	OC(=O)c1ccc2c3c1c(ccc3c1c3c2ccc(c3c(cc1)C(=O)O)C(=O)O)C(=O)O	0.61	1.0
Compound_479	O([2H])C(=O)C(C(=O)O[2H])([2H])[2H]	0.25	0.0
Compound_480	CC(=O)OC1CC(=C2C1C(C)CCC2C=C(C(=O)O)C)C	0.38	0.0
Compound_481	N#Cc1c(N)c2C(=O)c3ccccc3C(=O)c2c(c1C#N)N	0.53	1.0
Compound_482	CCOP(=O)(CC(=O)C(C)(C)C)OCC	0.95	1.0
Compound_483	O=C(c1ccccc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Br	0.93	1.0
Compound_484	CCOP(=O)(OCC)Cl	0.97	1.0
Compound_485	O=C(c1ccccc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Cl	0.92	1.0
Compound_486	O=C(c1ccccc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N	0.84	1.0
Compound_487	Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N	0.98	1.0
Compound_488	OC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3	0.3	0.0
Compound_489	Brc1cc(C)c(c2c1C(=O)c1ccccc1C2=O)N	0.99	1.0
Compound_490	Oc1cc(O)c(c2c1C(=O)c1ccccc1C2=O)N	0.6	1.0
Compound_491	O=C(C(C)(C)C)C(=O)O	0.58	1.0
Compound_492	O=C(C(C)(C)C)C(C)(C)C	0.97	1.0
Compound_493	Oc1c(Br)cc(c2c1C(=O)c1ccccc1C2=O)O	0.97	1.0
Compound_494	Oc1c(Cl)cc(c2c1C(=O)c1ccccc1C2=O)O	0.95	1.0
Compound_495	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)N(=O)=O)O)N(=O)=O	0.95	1.0
Compound_496	CC(C(=O)C)C(=O)C	0.93	1.0
Compound_497	ClC(=C(Cl)Cl)C(=O)Cl	0.96	1.0
Compound_498	Brc1cc(Br)c(c2c1C(=O)c1c(C2=O)c(Br)cc(c1N)Br)N	0.93	1.0
Compound_499	CC(=O)C(C(=O)C)C(=O)C	0.88	1.0
Compound_500	O=C1c2c(Cl)ccc(c2C(=O)c2c1c(Cl)ccc2Cl)Cl	0.99	1.0
Compound_501	O=C1CCC(=O)c2c1c(O)c1c(c2O)c(O)ccc1O	0.95	1.0
Compound_502	O=C1c2c(O)ccc(c2C(=O)c2c1c(O)ccc2O)O	0.99	1.0
Compound_503	CCC(C(=O)OC)CC	0.83	1.0
Compound_504	BrCC(=O)CBr	0.94	1.0
Compound_505	CCC(=O)CBr	0.95	1.0
Compound_506	CC(=C)COC(=O)C(C)C	0.7	1.0
Compound_507	CCC(=CC)CC	0.83	1.0
Compound_508	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)N	0.76	1.0
Compound_509	Oc1c(Nc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)Nc1ccccc1	0.69	1.0
Compound_510	Clc1ccccc1C(c1cc(C)c(cc1C)N)c1cc(C)c(cc1C)N	0.98	1.0
Compound_511	COc1cc(N(CC)CC)c(cc1N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)OC	0.72	1.0
Compound_512	Nc1cc2c(c3c1C(=O)c1ccccc1C3=O)[nH]c1c(c2=O)cccc1	0.71	1.0
Compound_513	O=C1c2c(cccc2C(=O)c2c1cccc2Nc1ccccc1C(=O)O)Nc1ccccc1C(=O)O	0.14	0.0
Compound_514	Clc1c2[nH]c3c([nH]c2c2c(c1N)c(=O)c1c(c2=O)cccc1)c(Cl)c(c1c3c(=O)c2c(c1=O)cccc2)N	0.22	0.0
Compound_515	CC(=O)OC1C2CC(C1=C)C1C2CC=C1C	0.56	1.0
Compound_516	CCCCCCCC(=O)OC=C	0.97	1.0
Compound_517	Brc1ccc2c3c1c(=O)c1ccccc1c3cc(=O)n2C	0.33	0.0
Compound_518	O=C1OC(=O)c2c3c1cccc3c(cc2)Br	0.99	1.0
Compound_519	CCCCCC(C#C)O	0.86	1.0
Compound_520	O=C1c2ccccc2c2c3c1cccc3c(cc2)Sc1ccc2c3c1cccc3C(=O)c1c2cccc1	0.99	1.0
Compound_521	O=C1c2ccccc2c2c3c1cccc3c(cc2)Br	1.0	1.0
Compound_522	Brc1ccc2c(c1)C(=O)c1c3c2ccc(c3ccc1)Br	1.0	1.0
Compound_523	CCCCCC(=O)CCCC	0.96	1.0
Compound_524	CC(=O)OCC(=C)C	0.93	1.0
Compound_525	OC(=O)C1c2ccccc2Oc2c1cccc2	0.62	1.0
Compound_526	ClCC#CCCl	0.92	1.0
Compound_527	Cc1ccc(cc1)S(=O)(=O)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Cl	0.84	1.0
Compound_528	O=C1c2cccc(c2C(=O)c2c1cccc2Oc1ccccc1)Oc1ccccc1	0.98	1.0
Compound_529	CCCCCCCCCC=C	0.97	1.0
Compound_530	O=C(C(=O)O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)C(=O)O	0.11	0.0
Compound_531	NCCCCCCCCCCCN	0.71	1.0
Compound_532	O=C1c2cccc(c2C(=O)c2c1c(ccc2)Oc1ccccc1)Oc1ccccc1	0.98	1.0
Compound_533	CCCCCCCCCCCCCCl	0.98	1.0
Compound_534	CCCCCCCCCCCCCCCCCOC(=O)C	0.96	1.0
Compound_535	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.86	1.0
Compound_536	C1CC=C1	0.97	1.0
Compound_537	S=C1SCCS1	0.83	1.0
Compound_538	CC(=O)Nc1ccc(cc1)OC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C	0.32	0.0
Compound_539	ClP1OCCO1	0.91	1.0
Compound_540	O=C1c2ccccc2C(=O)c2c1c(N)c(cc2)C(=O)O	0.07	0.0
Compound_541	O=C1c2ccccc2C(=O)c2c1ccc(c2Cl)N	0.97	1.0
Compound_542	O=N(=O)c1cscc1	0.96	1.0
Compound_543	ClC1CCCCC1Cl	0.94	1.0
Compound_544	Cc1[nH]c(c(n1)C)C	0.42	0.0
Compound_545	C=C(C1CC1)C1CC1	0.98	1.0
Compound_546	Oc1ccc(cc1)Nc1ccc(c2c1cccc2S(=O)(=O)O)Nc1ccccc1	0.97	1.0
Compound_547	Brc1cc(c(c2c1C(=O)c1cccc(c1C2=O)S(=O)(=O)O)N)S(=O)(=O)O	0.91	1.0
Compound_548	O/C=C\1/CCCCC1=O	0.75	1.0
Compound_549	O=C1c2ccccc2C(=O)c2c1cccc2N(=O)=O	0.98	1.0
Compound_550	CC1CCC(=O)C(C1)C	0.41	0.0
Compound_551	O=C1c2cccc(c2C(=O)c2c1c(ccc2)N(=O)=O)N(=O)=O	0.97	1.0
Compound_552	CC(=O)Nc1cccc2c1C(=O)c1c(C2=O)cccc1NC(=O)C	0.62	1.0
Compound_553	CC(=O)C1CCCCC1	0.92	1.0
Compound_554	BrCc1cccc(c1)Br	0.97	1.0
Compound_555	N#Cc1ccc(cc1F)O	0.52	1.0
Compound_556	COc1cccc2c1C(=O)c1c(C2=O)cccc1	0.99	1.0
Compound_557	Cc1cccc2c1CCC2	0.81	1.0
Compound_558	Clc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.99	1.0
Compound_559	Clc1cccc2c1C(=O)c1c(C2=O)cccc1Cl	0.99	1.0
Compound_560	Clc1cccc2c1C(=O)c1ccccc1C2=O	0.99	1.0
Compound_561	ClCc1cc(C)ccc1C	0.97	1.0
Compound_562	ClCc1ccc(cc1C)C	0.95	1.0
Compound_563	Clc1cccc2c1C(=O)c1cccc(c1C2=O)Cl	0.99	1.0
Compound_564	Oc1cc(Cl)c(cc1Cl)O	0.99	1.0
Compound_565	Oc1cccc2c1c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O	0.96	1.0
Compound_566	O=C1c2cccc(c2C(=O)c2c1cccc2S(=O)(=O)O)S(=O)(=O)O	0.26	0.0
Compound_567	ClCc1ccc(cc1)OC	0.97	1.0
Compound_568	O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O	0.31	0.0
Compound_569	ClCc1cccc(c1)OC	0.97	1.0
Compound_570	O=N(=O)c1cccc2c1C(=O)c1c(C2=O)c(ccc1)S(=O)(=O)O	0.73	1.0
Compound_571	CCCCCCCCCCCCN1C(=O)NC2(C1=O)CC(C)(C)N(C(C2)(C)C)C(=O)C	0.13	0.0
Compound_572	O=S1(=O)C=Cc2c1cccc2	0.92	1.0
Compound_573	COc1c2c(=O)cc(oc2cc2c1cco2)C	0.08	0.0
Compound_574	C=C(c1ccccc1)C1CC1	0.97	1.0
Compound_575	OS(=O)(=O)c1cc(NN=C2C(=O)C=CC(=NNc3ccc4c(c3)C(=O)C(=NNc3ccc(cc3)N(=O)=O)C(=C4)S(=O)(=O)O)C2=O)c(c(c1)N(=O)=O)O	0.65	1.0
Compound_576	OS(=O)(=O)c1cc(c2c3c1NS(=O)(=O)c3ccc2)S(=O)(=O)O	0.65	1.0
Compound_577	O=C1OC(=O)C2C1C1C=CC2C1	0.8	1.0
Compound_578	O=C1CCCCc2c1cccc2	0.83	1.0
Compound_579	Cc1ccc2c(c1)c(C)ccn2	0.99	1.0
Compound_580	Nc1ccnn1c1ccccc1	0.44	0.0
Compound_581	Nc1cccc2c1c(ccc2)S(=O)(=O)O	0.98	1.0
Compound_582	OCCN(c1ccc(c(c1)C)N=Nc1c(Br)cc(cc1N(=O)=O)C(=O)OCC)CCO	0.34	0.0
Compound_583	Cc1cc(C)c(c(c1)C(C)(C)C)C(=O)C	0.99	1.0
Compound_584	Cc1cc(ccc1N)C(c1ccc(c(c1)C)N)c1ccccc1	0.99	1.0
Compound_585	CN1CCC2=C(C1)C(c1ccccc1)c1c2cccc1	0.01	0.0
Compound_586	Cc1ccc2c(c1)cc(c(c2)C)C	0.99	1.0
Compound_587	CCCCCCCCCCCCCCCC(=O)OCC1OC(OC)C(C(C1O)O)O	0.72	1.0
Compound_588	C1CCC(CC1)PC1CCCCC1	0.99	1.0
Compound_589	ClC(=O)N(c1ccccc1)c1ccccc1	0.92	1.0
Compound_590	CCCCCCCCCCCCCCN1C(=O)NC2(C1=O)CC(C)(C)N(C(C2)(C)C)C(=O)C	0.13	0.0
Compound_591	ClCC(COP1(=O)OCC(CO1)(C)C)(COP1(=O)OCC(CO1)(C)C)CCl	0.95	1.0
Compound_592	CCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	0.88	1.0
Compound_593	CCC(=O)OCC(COC(=O)C=C)(COC(=O)CC)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	0.77	1.0
Compound_594	CCC(=O)OCC(COC(=O)CC)(COC(=O)CC)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	0.71	1.0
Compound_595	COc1cc(OC)cc(c1C=O)OC	0.96	1.0
Compound_596	OC(=O)CCc1c[nH]c2c1cccc2	0.09	0.0
Compound_597	CCC(=O)c1ccc(cc1OC)OC	0.98	1.0
Compound_598	CCOC(=O)C(c1ccccc1)C(=O)OCC	0.76	1.0
Compound_599	OC(=O)c1cc(cc(c1O)N)N(=O)=O	0.12	0.0
Compound_600	O=Cc1cc(n(c1C)c1ccccc1)C	0.61	1.0
Compound_601	O=C1CCCCCCCCCCCC1	0.99	1.0
Compound_602	Cc1ccc(n1c1ccccc1)C	0.88	1.0
Compound_603	Cc1ccc2c(c1)c1ccccc1cc2	1.0	1.0
Compound_604	CCCCCCCSc1ncnc2c1[nH]cn2	0.13	0.0
Compound_605	CC(CC(=O)C1C(=O)c2c(C1=O)cccc2)C	0.92	1.0
Compound_606	Oc1cc(O)c(c(c1)O)C(=O)O	0.25	0.0
Compound_607	O=S1(=O)Oc2c3c1cccc3ccc2	0.99	1.0
Compound_608	O=C1CCc2c1cccc2	0.94	1.0
Compound_609	c1ccc2c(c1)CCc1c(C2)cccc1	0.49	0.0
Compound_610	O=Cc1c(Cl)cccc1Cl	0.96	1.0
Compound_611	O=C(c1ccc(cc1)C)CCCC(=O)O	0.18	0.0
Compound_612	Cc1cccc(c1)OCc1ccccc1	0.99	1.0
Compound_613	Cc1ccc(cc1)OCc1ccccc1	0.99	1.0
Compound_614	ClCCOC(=O)c1ccc(c(c1)N)C	0.54	1.0
Compound_615	CCC(=O)c1c(OC)cc(cc1OC)OC	0.93	1.0
Compound_616	O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[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_617	Oc1ccccc1C(=O)c1ccccc1O	1.0	1.0
Compound_618	Brc1ccc(c2c1cccc2)Br	1.0	1.0
Compound_619	Clc1cc(Cl)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)Cl)N(S(=O)(=O)C)C	0.88	1.0
Compound_620	OC(=O)C(c1ccccc1)(O)O	0.03	0.0
Compound_621	Cc1ccc(cc1)c1nc2c(o1)cccc2	0.76	1.0
Compound_622	OCc1ccccc1CCc1ccccc1	0.36	0.0
Compound_623	COc1ccccc1OCc1ccccc1	0.96	1.0
Compound_624	ClCc1ccc(cc1)OCc1ccccc1	0.96	1.0
Compound_625	OCc1ccc(cc1)OCc1ccccc1	0.98	1.0
Compound_626	Nc1ccc(c2c1c(O)ccc2)S(=O)(=O)O	0.98	1.0
Compound_627	Oc1ccc(c2c1c(O)ccc2)S(=O)(=O)O	0.67	1.0
Compound_628	Cc1cc(O)c2c(c1N)cccc2	0.99	1.0
Compound_629	O=N(=O)c1cc(C)c(cc1Cl)I	0.76	1.0
Compound_630	CCCCCCCCCCCCCCCCN(S(=O)(=O)c1cc(OC)c(cc1OC)NC(=O)CC(=O)c1ccccc1)C	0.42	0.0
Compound_631	Clc1ccc(cc1)C(=O)Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)NC(=O)c1cccc(c1)Cl)O	0.88	1.0
Compound_632	Nc1ccccc1NC1CCNCC1	0.02	0.0
Compound_633	O=N(=O)c1cc(cc(c1O)Cl)S(=O)(=O)O	0.92	1.0
Compound_634	Clc1ccc(cc1)Oc1ccc(cc1N(C)C)Cl	0.99	1.0
Compound_635	COc1ccc(c(n1)Cl)Cl	0.99	1.0
Compound_636	OC(=O)c1cc(ccc1O)S(=O)(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)O	0.78	1.0
Compound_637	CC(=O)C(C(=O)Cl)(Cl)Cl	0.96	1.0
Compound_638	COC(=O)c1c[nH]c(=S)n1c1ccccc1	0.05	0.0
Compound_639	N1CCC(CC1)n1cnc2c1cccc2	0.05	0.0
Compound_640	CCCC(c1ccccc1)(CCO)CCO	0.89	1.0
Compound_641	CCOC(=O)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2	0.02	0.0
Compound_642	CCCCCCCCCCCCCC(=O)OCCI	0.96	1.0
Compound_643	CC(=O)NCC1(CCNCC1)c1ccccc1	0.03	0.0
Compound_644	CNS(=O)(=O)c1ccc(c(c1)NC(=O)C)O	0.19	0.0
Compound_645	Nc1ccc(cc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NS(=O)(=O)C	0.38	0.0
Compound_646	CC(NC1(CCNCC1)C(=O)N)C	0.03	0.0
Compound_647	Clc1ccc(c(c1)Cl)C1(CC1)C(=O)Cl	0.74	1.0
Compound_648	CCCOC(=O)C1(CCNCC1)c1ccccc1	0.07	0.0
Compound_649	N#CCCNC1CCN(CC1)Cc1ccccc1	0.02	0.0
Compound_650	CCOC(=O)N1CCC(CC1)(Nc1ccccc1)C(=O)N	0.01	0.0
Compound_651	CCC(=O)NCC1(CCNCC1)c1ccccc1	0.04	0.0
Compound_652	CCOC(=O)NCC1(CCNCC1)c1ccccc1	0.02	0.0
Compound_653	OC1(CCCCc2ccccc2)CCNCC1	0.02	0.0
Compound_654	CCCCc1oc2c(c1C(=O)c1ccc(cc1)OC)cccc2	0.95	1.0
Compound_655	Nc1ccc(cc1)S(=O)(=O)N(c1nccc(n1)C)C(=O)C	0.51	1.0
Compound_656	COc1cc(ccc1OC)Cc1n(C)ccc2c1cc(O)c(=O)c2	0.82	1.0
Compound_657	COc1c(Br)ccc(c1C)Cl	0.98	1.0
Compound_658	O=CCCCSCC	0.99	1.0
Compound_659	ClCc1ccc(cc1)C(=O)NC(C)C	0.56	1.0
Compound_660	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccccc1C	0.96	1.0
Compound_661	COc1ccc(c(c1C)O)C(=O)c1ccccc1	0.99	1.0
Compound_662	CN(CCCOc1ccc(c(c1)O)C(=O)c1ccccc1)C	0.09	0.0
Compound_663	O=C(c1ccc2c(c1)cccc2)NNC(=O)c1ccccc1C	0.52	1.0
Compound_664	Cc1ccc(cc1)C(=O)NNC(=O)c1ccc2c(c1)cccc2	0.58	1.0
Compound_665	Cc1cccc(c1)C(=O)NNC(=O)c1ccc2c(c1)cccc2	0.51	1.0
Compound_666	Cc1ccc(cc1)C(=O)NNC(=O)c1cccc2c1cccc2	0.56	1.0
Compound_667	O=C(c1cccc2c1cccc2C(=O)c1ccccc1)c1ccccc1	0.97	1.0
Compound_668	Brc1ccccc1c1nnc(o1)c1ccccc1	0.82	1.0
Compound_669	Brc1cccc(c1)c1nnc(o1)c1ccccc1	0.85	1.0
Compound_670	Fc1cccc(c1c1noc(c1C(=O)[O-])C)Cl	0.72	1.0
Compound_671	CCOC(=O)c1c(C)onc1c1ccccc1Cl	0.94	1.0
Compound_672	CCOC(=O)c1c(C)onc1c1c(F)cccc1Cl	0.89	1.0
Compound_673	OC(=O)c1c(C)onc1c1cccs1	0.03	0.0
Compound_674	Clc1cc(Cc2cc(Cl)cc(c2O)S(=O)(=O)O)c(c(c1)S(=O)(=O)O)O	0.68	1.0
Compound_675	Clc1cc(Cc2cc(Cl)ccc2O)c(c(c1)S(=O)(=O)O)O	0.68	1.0
Compound_676	Cc1cc2sc3ccccc3c(=O)c2cc1Cl	0.9	1.0
Compound_677	CCOC(=O)c1ccc2c(c1)c(=O)c1c(s2)cccc1	0.94	1.0
Compound_678	CCN(C(=O)c1ccccc1C(=O)N(CC)CC)CC	0.44	0.0
Compound_679	Cc1cc(c2cc(C)c(cc2S(=O)(=O)O)N)c(cc1N)S(=O)(=O)O	0.72	1.0
Compound_680	COc1ccc(cc1)C(=O)NNC(=O)c1cccc2c1cccc2	0.35	0.0
Compound_681	O=CNCC1(CCNCC1)c1ccccc1	0.03	0.0
Compound_682	Ic1ccc(c(c1)Cl)C	0.98	1.0
Compound_683	COC(=O)c1cncn1c1ccccc1	0.13	0.0
Compound_684	OC(=O)C1(CC1)c1ccc(cc1)C	0.08	0.0
Compound_685	CCOC(=O)Nc1ccccc1C(=O)OC	0.59	1.0
Compound_686	Nc1ccc(cc1N)C(=O)c1cccs1	0.43	0.0
Compound_687	O=C(NC(c1ccccc1)C(=O)O)OCC(Cl)(Cl)Cl	0.05	0.0
Compound_688	CCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CCC	0.95	1.0
Compound_689	CCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC	0.99	1.0
Compound_690	CCOC(=O)CC(=O)c1ccc(cc1)N(=O)=O	0.97	1.0
Compound_691	Ic1ccc(c(c1)N)C	0.92	1.0
Compound_692	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(O)c1ccccc1	0.08	0.0
Compound_693	Cc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C	0.18	0.0
Compound_694	COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C	0.18	0.0
Compound_695	Cc1cccc(c1)C1(CCNCC1)C(=O)N1CCCC1	0.02	0.0
Compound_696	O=c1ccocc1c1ccccc1c1ccccc1	0.99	1.0
Compound_697	CCOC(=O)N1CCC(C(C1)OC)N	0.04	0.0
Compound_698	OC(=O)Cc1n(C)ccc1C(=O)O	0.0	0.0
Compound_699	Oc1cc(c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C	1.0	1.0
Compound_700	O=C1CCCC(C1(O)O)(Cl)Cl	0.74	1.0
Compound_701	COC(=O)C1(CCNCC1)c1ccccc1	0.01	0.0
Compound_702	O=C(N(C)C)Nc1ccccc1O	0.39	0.0
Compound_703	O=C(N(C)C)Nc1cccc(c1O)C	0.5	0.0
Compound_704	CN(C(=O)Nc1cccc(c1O)Cl)C	0.58	1.0
Compound_705	OC(=O)c1nccc(c1)CCCc1ccccc1	0.04	0.0
Compound_706	CCOC(=O)N1CCC(CC1)Nc1nc2c(n1Cc1ccccc1)cccc2	0.11	0.0
Compound_707	CCOC(=O)NCC1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.03	0.0
Compound_708	CN(C(=O)Nc1cccc(c1O)N(=O)=O)C	0.3	0.0
Compound_709	COC(=O)N1CCC(=O)[C-](C1)C(=O)OC	0.04	0.0
Compound_710	NC(=O)OCCCn1c(=O)[nH]c2c1ccc(c2)Cl	0.01	0.0
Compound_711	COC(=O)[C-]1CN(CCC1=O)C(C)C	0.01	0.0
Compound_712	Oc1c(c2ccccc2cc1C(C)(C)C)C(C)(C)C	1.0	1.0
Compound_713	Cc1c(Br)c(Cl)c(c(c1O)Br)Br	0.96	1.0
Compound_714	CC(=O)OC1(CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F)c1ccc(c(c1)C(F)(F)F)Cl	0.04	0.0
Compound_715	Clc1ccc(cc1)C1(CCCO1)c1ccc(cc1)Cl	0.91	1.0
Compound_716	CCCCOC(=O)C1(CCNCC1)c1ccccc1	0.07	0.0
Compound_717	Brc1cc(Nc2ccccc2C(=O)O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.28	0.0
Compound_718	CCOC(=O)C1=NN(C(=O)C1)c1ccc(cc1S(=O)(=O)O)C	0.65	1.0
Compound_719	C=CCOc1c(C)c(Br)c(c(c1Br)Br)Br	0.87	1.0
Compound_720	Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)c1c(Br)c(Br)cc(c1Br)Br)Br	0.99	1.0
Compound_721	CCCC(=O)Oc1c(Br)c(Br)c(c(c1Br)Br)Br	0.97	1.0
Compound_722	BrCc1c(COc2c(Br)cc(cc2Br)Br)c(Br)c(c(c1CBr)CBr)CBr	0.93	1.0
Compound_723	Clc1cccc(c1)C1(CCNCC1)C(=O)N1CCCC1	0.08	0.0
Compound_724	CCOC(=O)CN(c1ccccc1)C(=O)C	0.63	1.0
Compound_725	NCC1(CCNCC1)Nc1ccccc1	0.01	0.0
Compound_726	Brc1ccc2c(c1)c(=O)c1c([nH]2)c2C(=O)c3ccccc3C(=O)c2c(c1)Nc1nc(nc(n1)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.41	0.0
Compound_727	C=CC(=O)Nc1ccc(c2c1cccc2)O	0.91	1.0
Compound_728	C=CCOC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)OCC=C)(C)C	0.86	1.0
Compound_729	O=CCCC(O)O	0.22	0.0
Compound_730	ClCC(=O)N(c1ccc(cc1)Cl)C(C)C	0.95	1.0
Compound_731	CC(CCCC(=O)CCCC(C)C)C	0.94	1.0
Compound_732	CCCCOc1ccc(cc1OC)CC=C	0.94	1.0
Compound_733	Cc1ccc2c(c1C(C)(C)C)cccc2	0.99	1.0
Compound_734	Cc1cc2ccccc2cc1C(C)(C)C	0.99	1.0
Compound_735	Cc1cc2ccccc2c(c1)C(C)(C)C	1.0	1.0
Compound_736	Cc1ccc2c(c1)cccc2C(C)(C)C	1.0	1.0
Compound_737	Cc1ccc2c(c1)ccc(c2)C(C)(C)C	1.0	1.0
Compound_738	Cc1ccc2c(c1)cc(cc2)C(C)(C)C	1.0	1.0
Compound_739	Cc1ccc2c(c1)c(ccc2)C(C)(C)C	1.0	1.0
Compound_740	O=C1OC(=O)c2c1cc(C(C)C)c(c2)C	0.79	1.0
Compound_741	OC(=O)c1cc(C(C)C)c(cc1C(=O)O)C	0.58	1.0
Compound_742	C=CC(=O)OCc1c(Cl)cccc1N(=O)=O	0.92	1.0
Compound_743	Cc1ccc(c2c1cccc2)C(C)(C)C	1.0	1.0
Compound_744	Cc1cccc2c1ccc(c2)C(C)(C)C	1.0	1.0
Compound_745	Cc1cccc2c1c(ccc2)C(C)(C)C	1.0	1.0
Compound_746	CCC1(C(=O)NC(=S)NC1=O)c1ccc(cc1)C	0.06	0.0
Compound_747	ClCC(=O)CC(=O)Nc1ccccc1C	0.31	0.0
Compound_748	CCCCCCCCCCCCc1ccc(cc1)NC(=O)CC(=O)C	0.7	1.0
Compound_749	CN(c1ccc(cc1)O)C(=O)CC(=O)C	0.74	1.0
Compound_750	CN1CCCN2C1=NCCC2	0.04	0.0
Compound_751	CCCCCCCCNCCNCCN(CCCCCCCC)CCCCCCCC	0.53	1.0
Compound_752	CNc1nc(NC2CCCC2)nc(n1)Cl	0.67	1.0
Compound_753	Clc1ccc2c(c1)N(CCCN1CCC(CC1)C(=O)N)c1c(S2)cccc1	0.0	0.0
Compound_754	O=C(c1cc(O)c(c(c1)O)Br)Nc1ccccc1N1CCCC1	0.16	0.0
Compound_755	CCCCNS(=O)(=O)c1cccc2c1c(O)ccc2CC	0.23	0.0
Compound_756	NCCN(CCN(CCO)CCO)CCO	0.34	0.0
Compound_757	CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1)Cl	0.97	1.0
Compound_758	OCC(=C)C#C	0.86	1.0
Compound_759	C=CNC(=O)ON=C1CCCCC1	0.08	0.0
Compound_760	Fc1nc(Nc2cc(cc(c2C)N)S(=O)(=O)[O-])c(c(n1)F)Cl	0.9	1.0
Compound_761	OCCC(c1ccccc1)(CCO)C	0.8	1.0
Compound_762	CNC1(CCNCC1)C(=O)N	0.01	0.0
Compound_763	CCOC(=O)N1CCC(C(C1)O)N	0.03	0.0
Compound_764	CCNC1(CCNCC1)C(=O)N	0.02	0.0
Compound_765	O=N(=O)c1ccc2c(c1)n1CCN=c1s2	0.72	1.0
Compound_766	Clc1ccc2c(c1)nc(n2c1ccccc1)C	0.78	1.0
Compound_767	CCN(c1ccc(cc1)NCCCCS(=O)(=O)O)CC	0.35	0.0
Compound_768	CCCCCCCCCCCCCCCCN(S(=O)(=O)c1cc(OC)c(cc1OC)NC(=O)CC(=O)c1ccc(cc1)OC)C	0.47	0.0
Compound_769	Cc1cc(CNc2nc(F)nc(c2Cl)F)c(c(c1)S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.84	1.0
Compound_770	Fc1nc(NCc2cc(C)c(cc2Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.84	1.0
Compound_771	OCCN(c1ccc(c(c1)C)C(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)O)CCO	0.13	0.0
Compound_772	CC1=Nc2c(C1(C)C)cc(cc2)C(=O)O	0.32	0.0
Compound_773	Oc1cc(c2ccc(c(c2)O)O)c(c2c1C(=O)c1c(C2=O)c(O)ccc1N)N	0.9	1.0
Compound_774	Oc1ccc(cc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)Nc1ccc(cc1)O	0.43	0.0
Compound_775	Oc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.52	1.0
Compound_776	CCCC(c1ccccc1)(c1ccccc1)C(=O)O	0.11	0.0
Compound_777	[O-]c1ccc(cc1)c1ccc(cc1F)F	0.97	1.0
Compound_778	CCCCCCCCCCCCSCC(=O)OCCOC(=O)CSCCCCCCCCCCCC	0.86	1.0
Compound_779	CCCCCCCCCCCCSCC(=O)OCC(COC(=O)CSCCCCCCCCCCCC)(COC(=O)CSCCCCCCCCCCCC)CC	0.67	1.0
Compound_780	CCCCCCCCCCSCC(=O)OCCOC(=O)CSCCCCCCCCCC	0.86	1.0
Compound_781	CCCCCCCCCCSCC(=O)OCC(COC(=O)CSCCCCCCCCCC)(COC(=O)CSCCCCCCCCCC)CC	0.67	1.0
Compound_782	C=CCOC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_783	C=COC(=O)C(C(Cl)(F)F)(F)F	0.95	1.0
Compound_784	C=CCOC(=O)C(C(Cl)(F)F)(F)F	0.95	1.0
Compound_785	CCOC(=O)N1CCC(CC1)(C#N)Nc1ccccc1	0.05	0.0
Compound_786	CC(OC(=O)C1(CCNCC1)c1ccccc1)C	0.01	0.0
Compound_787	Clc1ccc(c(c1)Cl)C1(OCC(O1)COS(=O)(=O)C)Cn1cncc1	0.72	1.0
Compound_788	CCNCCc1ccc(nc1)C	0.22	0.0
Compound_789	COC(CCc1ccc(cc1)C(C)(C)C)OC	0.72	1.0
Compound_790	CCOC(CCc1ccccc1C(C)(C)C)OCC	0.8	1.0
Compound_791	CCC(=O)c1cc(ccc1C)C(C)C	0.93	1.0
Compound_792	Fc1nc(Nc2cc3c(c(c2)S(=O)(=O)[O-])c(O)ccc3S(=O)(=O)[O-])c(c(n1)F)Cl	0.97	1.0
Compound_793	OCCCNc1ccc(cc1N(=O)=O)Cl	0.52	1.0
Compound_794	COC(=O)Cc1cc(cn1C)C	0.5	0.0
Compound_795	OCOc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)OCO)OCO	0.52	1.0
Compound_796	CCCCCOC(=O)COc1ccc(cc1C)Cl	0.83	1.0
Compound_797	CCCCC1C(=O)NC(=O)N(C1=O)C1CCCCC1	0.01	0.0
Compound_798	C=CCc1cc(ccc1O)NC(=O)C	0.84	1.0
Compound_799	CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1F)CCCCC	0.97	1.0
Compound_800	OCC(C(=O)C(CO)(CO)CO)(CO)CO	0.54	1.0
Compound_801	COCCNCCCN(C)C	0.46	0.0
Compound_802	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(c1ccc(cc1)Cl)C(=O)N(C)C	0.63	1.0
Compound_803	c1ccc(cc1)CN1CCC(CC1)n1cnc2c1cccc2	0.03	0.0
Compound_804	NC(=O)C1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.0	0.0
Compound_805	c1ccc(cc1)CNCC1(CCNCC1)c1ccccc1	0.02	0.0
Compound_806	COc1cc(NC(=O)CC(=O)C)c(cc1NC(=O)C)Cl	0.52	1.0
Compound_807	N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1	0.01	0.0
Compound_808	CC=C(/C(=C\C)/c1ccc(cc1)OC(=O)C)c1ccc(cc1)OC(=O)C	0.78	1.0
Compound_809	C=COCC(COC=C)(C)C	0.87	1.0
Compound_810	C=COC(=O)C(CCC(C)(C)C)(C)C	0.72	1.0
Compound_811	CCN(c1cc(Cl)c(cc1Oc1ccc(cc1)Cl)[N+]#N)CC	0.89	1.0
Compound_812	N#[N+]c1cc(Oc2ccc(cc2)Cl)c(cc1Cl)N(C)C	0.97	1.0
Compound_813	CCCCCCCCCCCNCC(=O)O	0.79	1.0
Compound_814	Brc1cccc(c1)C(=O)NNC(=O)c1cccc(c1)Br	0.77	1.0
Compound_815	COc1ccc2c(c1Br)cccc2CC(=O)O	0.98	1.0
Compound_816	N#CC1(CC[NH+](CC1)Cc1ccccc1)[NH+]1CCCCC1	0.02	0.0
Compound_817	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccc(cc1)Cl	0.06	0.0
Compound_818	N#CC1(CCN(CC1)Cc1ccccc1)Nc1cccc(c1)Cl	0.04	0.0
Compound_819	N#CC1(CCN(CC1)Cc1ccccc1)Nc1ccccc1Cl	0.04	0.0
Compound_820	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccccc1	0.05	0.0
Compound_821	COc1ccc(cc1N(=O)=O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.03	0.0
Compound_822	CCCCCCCCCCCc1nc(c([nH]1)C)C(=S)S	0.07	0.0
Compound_823	SC(=S)c1nc([nH]c1C)c1ccccc1	0.12	0.0
Compound_824	CCc1ncc([nH]1)C(=O)O	0.03	0.0
Compound_825	CCCCCCCCCCCc1ncc([nH]1)C(=O)O	0.07	0.0
Compound_826	CCCCCCCCCCCCCCCCCc1ncc([nH]1)C(=O)O	0.07	0.0
Compound_827	OC(=O)c1nc([nH]c1C)C	0.02	0.0
Compound_828	CCCCCCCCCCCc1nc(c([nH]1)C)C(=O)O	0.04	0.0
Compound_829	COc1ccc2c(c1)ccc(c2)C(=O)c1ccccc1	0.99	1.0
Compound_830	CCCCCCCCCCCCCCCCCc1ncc([nH]1)C(=S)S	0.1	0.0
Compound_831	SC(=S)c1cnc([nH]1)c1ccccc1	0.31	0.0
Compound_832	Cc1c(nc[nH]1)C(=S)S	0.07	0.0
Compound_833	SC(=S)c1nc([nH]c1C)C	0.02	0.0
Compound_834	CCc1nc(c([nH]1)C)C(=S)S	0.08	0.0
Compound_835	COc1ccc2c(c1)sc(n2)c1cc2ccc(cc2oc1=O)NS(=O)(=O)c1ccccc1	0.89	1.0
Compound_836	COc1ccc(cc1)c1nnc(o1)c1ccccc1	0.49	0.0
Compound_837	Clc1ccc(cc1Cl)c1ncc(o1)c1ccccc1	0.99	1.0
Compound_838	Clc1ccc(c(c1)Cl)C(=O)NNC(=O)c1cccc2c1cccc2	0.55	1.0
Compound_839	Cc1c(O)c(Cl)c(c(c1Br)Br)Br	0.96	1.0
Compound_840	OCCOCCOCC#CCOCCO	0.98	1.0
Compound_841	Cc1cc(c(c(c1N)C)N)C(C)(C)C	0.81	1.0
Compound_842	Brc1ccc(cc1)C(=O)NNC(=O)c1cccc2c1cccc2	0.75	1.0
Compound_843	Brc1cccc(c1)C(=O)NNC(=O)c1ccc2c(c1)cccc2	0.75	1.0
Compound_844	COc1ccc(cc1Oc1ccc(cc1)N(=O)=O)Br	0.98	1.0
Compound_845	CCCCc1ccc(cc1)OCCO	0.98	1.0
Compound_846	CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]1C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)[nH]c1c4ccc(c1)OC	0.02	0.0
Compound_847	OCCCOC(=O)c1ccccc1O	0.39	0.0
Compound_848	O=C(c1ccccc1O)OCCCOC(=O)c1ccccc1O	0.78	1.0
Compound_849	O=C1NN=CC(N1)(c1ccccc1)c1ccccc1	0.09	0.0
Compound_850	O=C=Nc1ccc(cc1OC)OC	0.58	1.0
Compound_851	O=C(CC(c1ccccc1)c1ccccc1)Oc1ccccc1	0.99	1.0
Compound_852	CCc1cccc(c1Nc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)Nc1c(C)cccc1CC)C	0.47	0.0
Compound_853	Nc1nsc2c1cc(cc2)N(=O)=O	0.91	1.0
Compound_854	CN(CCOC(=O)c1ccc(cc1)N=N#N)C	0.08	0.0
Compound_855	OCCN1CCC(=O)CC1	0.04	0.0
Compound_856	CC(=O)Nc1cc2C(=O)c3ccccc3C(=O)c2cc1Cl	0.91	1.0
Compound_857	Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O	0.89	1.0
Compound_858	OC(=O)COc1ccc2c(c1)c(=O)c1c(s2)cccc1	0.44	0.0
Compound_859	OC(=O)CSCc1ccc2c(c1)c(=O)c1c(s2)cccc1	0.76	1.0
Compound_860	COc1cccc(c1C(=O)O)Sc1ccccc1	0.44	0.0
Compound_861	CC(c1c(N(=O)=O)c(C)cc(c1N(=O)=O)C)(C)C	0.98	1.0
Compound_862	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Sc1ccccc1)Sc1ccc(cc1)C(C)(C)C)Sc1ccccc1)Sc1ccc(cc1)C(C)(C)C	0.98	1.0
Compound_863	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Sc1ccc(cc1)C(C)(C)C)Sc1ccccc1)Sc1ccc(cc1)C(C)(C)C)Sc1ccc(cc1)C(C)(C)C	0.98	1.0
Compound_864	CC(c1ccc(cc1)Sc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)Sc1ccc(cc1)C(C)(C)C)Sc1ccc(cc1)C(C)(C)C)Sc1ccc(cc1)C(C)(C)C)(C)C	0.98	1.0
Compound_865	CCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.85	1.0
Compound_866	OC(=O)c1cc2ccc3c(c2cc1O)[nH]c1c3cccc1	0.47	0.0
Compound_867	O=C1C=C(C(=O)C=C1c1ccccc1)c1ccccc1	0.99	1.0
Compound_868	Cc1cc(C)c(c(c1)C)C(=O)P(=O)(c1ccccc1C)c1ccccc1C	0.97	1.0
Compound_869	CC(=O)Nc1cccc(c1C(=O)O)Sc1ccccc1	0.13	0.0
Compound_870	OCCN(CCOC(=O)c1ccccc1C(=O)O)CCO	0.01	0.0
Compound_871	Brc1c(COc2c(Br)cc(cc2Br)Br)c(Br)c(c(c1Br)COc1c(Br)cc(cc1Br)Br)Br	0.96	1.0
Compound_872	CNCCNS(=O)(=O)c1cccc2c1ccnc2	0.01	0.0
Compound_873	O=C1c2cc(ccc2C(=O)c2c1cccc2)C(C)(C)C	1.0	1.0
Compound_874	NNC(C(=O)O)(Cc1ccc(c(c1)OC)O)C	0.03	0.0
Compound_875	O=C1c2cc(ccc2C(=O)c2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O	0.37	0.0
Compound_876	BrCCn1nnn(c1=O)CC	0.05	0.0
Compound_877	CCOC(=O)N1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2	0.25	0.0
Compound_878	O=C1c2ccc(cc2C(=O)c2c1cc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.45	0.0
Compound_879	Nc1nc(OCCOc2nc(N)nc(n2)N)nc(n1)N	0.41	0.0
Compound_880	OCCOc1nc(OCCO)nc(n1)N	0.05	0.0
Compound_881	OCCOc1nc(N)nc(n1)N	0.26	0.0
Compound_882	N#[N+]c1ccc(cc1Oc1ccc(cc1)Cl)N(C)C	0.98	1.0
Compound_883	COC(=O)CC(=O)Nc1ccc(cc1)OC	0.29	0.0
Compound_884	OC(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)C)C	0.02	0.0
Compound_885	ClCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1	0.84	1.0
Compound_886	COc1ccccc1NC(=O)c1cc2ccccc2cc1OP(=O)(O)O	0.62	1.0
Compound_887	COc1cc(Cl)ccc1NC(=O)c1cc2ccccc2cc1OP(=O)(O)O	0.8	1.0
Compound_888	NC(=O)C(=O)c1ccco1	0.05	0.0
Compound_889	CC(c1ccc(cc1)CCc1ccccn1)C	0.3	0.0
Compound_890	COC(CSCC=C)OC	0.86	1.0
Compound_891	Clc1cccc(c1)C(=O)OOC(=O)c1cccc(c1)Cl	0.68	1.0
Compound_892	O=C1C=CC(=O)N1C1CC(C)(C)NC(C1)(C)C	0.15	0.0
Compound_893	CCCCC1CCC(CC1)C(=O)Oc1ccc(cc1)C1CCC(CC1)CCC	0.97	1.0
Compound_894	CCC(=O)Oc1cc2c([nH]1)cccc2	0.83	1.0
Compound_895	OCCCCOC(=O)N	0.14	0.0
Compound_896	C=COS(=O)(=O)c1ccc(c(c1)C)Cl	0.94	1.0
Compound_897	OC(=O)COc1ccc(cc1N)N	0.01	0.0
Compound_898	OCCN(CC(C(C(C(CO)O)O)O)O)CCO	0.18	0.0
Compound_899	Cc1ccc(c(c1O)Cl)N	0.76	1.0
Compound_900	CC(=Nc1c(Cl)ccc(c1Cl)O)C	0.73	1.0
Compound_901	Oc1c(C)cc(c2c1CCC2)C	0.86	1.0
Compound_902	ClCc1ccc(c(c1)N(=O)=O)C	0.75	1.0
Compound_903	COC(=O)c1ccccc1NC(=O)C(C)(C)C	0.8	1.0
Compound_904	CCCCCCCCCCCCCCCCCCN(C(=O)C(C)C)C(C(=O)O)CC(=O)Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl	0.03	0.0
Compound_905	Cc1ccc(cc1)C(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)NC(=O)c1ccc(cc1)C)O	0.9	1.0
Compound_906	CSCCCOC(=O)C(C)C	0.87	1.0
Compound_907	CSCCCOC(=O)CC(C)C	0.88	1.0
Compound_908	COc1cc(NC(=O)C)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.55	1.0
Compound_909	Oc1c(nc2c(c1Br)c(Br)c(cc2)Br)C1C(=O)c2c(C1=O)cccc2	0.97	1.0
Compound_910	Nc1ccc(c(c1C)N)N=Nc1cccc(c1C)c1ccc(c(c1N)C)N	0.33	0.0
Compound_911	CNc1ccc(c2c1C(=O)c1c(O)cc(c(c1C2=O)N)Br)O	0.96	1.0
Compound_912	CCC(=O)Nc1cc(OC)c(c2c1C(=O)c1ccccc1C2=O)N	0.41	0.0
Compound_913	CC1=NN(C(=O)C1)c1cc(Cl)c(cc1Cl)S(=O)(=O)O	0.42	0.0
Compound_914	N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl	0.46	0.0
Compound_915	CC1(C)CSc2c(N1)ccc(c2)Cc1ccc2c(c1)SCC(N2)(C)C	0.55	1.0
Compound_916	Oc1c(Br)ccc2c1ccc(c2O)Br	0.99	1.0
Compound_917	N#CCc1cccc(c1)C(C)(C)C	0.94	1.0
Compound_918	N#[N+]c1ccc(c(c1)Cl)N1CCCCCC1	0.44	0.0
Compound_919	Oc1ccc2c(c1)c(ccc2)NCC(=O)N1CCOCC1	0.01	0.0
Compound_920	CCC(=O)Oc1ccc(cc1)CCC(=O)C	0.98	1.0
Compound_921	CC(CC(=O)OCc1ccc2c(c1)OCO2)C	0.9	1.0
Compound_922	COC(=O)c1ccccc1NC(=O)CC(C)C	0.43	0.0
Compound_923	C=CCc1ccc(c(c1)OC)OC(=O)C(C)C	0.71	1.0
Compound_924	CC(CC(=O)C1=CCCCC1)C	0.8	1.0
Compound_925	CCC(=O)c1cccc(c1)N1CCNCC1	0.04	0.0
Compound_926	O=C(N(C1CCCCC1)C1CCCCC1)N1CCOCC1	0.21	0.0
Compound_927	Clc1ccc(c(c1)Cl)C1(CC1)C(=O)[O-]	0.89	1.0
Compound_928	CCCCCCCOC(=O)c1ccc(cc1)N(C)C	0.98	1.0
Compound_929	CCCCCCOC(=O)c1ccc(cc1)N(C)C	0.98	1.0
Compound_930	CC(CCCOC(=O)c1ccc(cc1)N(C)C)C	0.93	1.0
Compound_931	Oc1cc(Br)c(cc1Oc1ccc(cc1)N(=O)=O)Br	0.93	1.0
Compound_932	Brc1ccc(c(c1)Oc1ccc(cc1)N(=O)=O)O	0.94	1.0
Compound_933	COc1cc(Br)c(cc1Oc1ccc(cc1)N(=O)=O)Br	0.98	1.0
Compound_934	Cc1cc(c(c(c1O)Sc1c(O)c(C)cc(c1C)C(C)(C)C)C)C(C)(C)C	0.9	1.0
Compound_935	Cc1c(Cc2cc(c(c(c2C)C)O)C(C)(C)C)cc(c(c1C)O)C(C)(C)C	0.99	1.0
Compound_936	Clc1ccc(c(c1)Cl)Cc1ccc(cc1Cl)Cl	0.91	1.0
Compound_937	Clc1cccc(c1Cc1c(Cl)cccc1Cl)Cl	0.87	1.0
Compound_938	Clc1ccc(c(c1)C)Cc1ccc(cc1C)Cl	0.96	1.0
Compound_939	Cc1cccc(c1Cc1c(C)cccc1Cl)Cl	0.95	1.0
Compound_940	CCCCCCCN1CN(CCCCCCC)CN(C1)CCCCCCC	0.74	1.0
Compound_941	O=C(C1(CCN(CC1)Cc1ccccc1)c1ccccc1)c1ccccc1	0.02	0.0
Compound_942	Clc1ccc2c(c1)[nH]c(=S)n2C1CCNCC1	0.01	0.0
Compound_943	CCCCCc1nccc(c1)C	0.54	1.0
Compound_944	O=Cc1c(OC(=O)C)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C	0.91	1.0
Compound_945	CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1	0.99	1.0
Compound_946	CCc1occc(=S)c1O	0.49	0.0
Compound_947	OCCNCC(CN(C)C)(C)C	0.25	0.0
Compound_948	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.8	1.0
Compound_949	Nc1ccc(c(c1)C)c1ccc(cc1C)N	0.99	1.0
Compound_950	O=C1c2c(cccc2C(=O)c2c1cccc2Sc1ccccc1)Sc1ccc(cc1)C(C)(C)C	0.98	1.0
Compound_951	CC(CCCCCCCCCCOS(=O)(=O)[O-])C	0.7	1.0
Compound_952	CCCCCCCCC#CC(OCC)OCC	0.96	1.0
Compound_953	CCCCCCCCCOCC=O	0.96	1.0
Compound_954	CCCCc1cccc2c1nccc2	0.95	1.0
Compound_955	C=CCOc1c(C=O)cccc1CC=C	0.97	1.0
Compound_956	O=Cc1ccc(cc1)CCC(C)C	0.75	1.0
Compound_957	COCC(=O)OCCc1ccccc1	0.98	1.0
Compound_958	O=N(=O)c1ccc(c(c1)CS(=O)(=O)N)Oc1ccccc1	0.81	1.0
Compound_959	OC(=O)C1(CCCCC1)c1ccc(cc1)C	0.14	0.0
Compound_960	OCCC(c1ccccc1)(CCO)CC	0.86	1.0
Compound_961	Oc1cccc2c1c(=O)c1c(s2)cccc1	0.9	1.0
Compound_962	COc1cccc2c1c(=O)c1c(s2)cccc1	0.89	1.0
Compound_963	O=N(=O)c1ccc(c(c1)NC(=O)c1ccccc1)c1ccc(cc1)N(=O)=O	0.96	1.0
Compound_964	CC(=O)OC1CC2(C)C(C(=O)COC(=O)C)C(CC2C2C1C1(C)C=CC(=O)C=C1CC2)C	0.53	1.0
Compound_965	Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N	0.99	1.0
Compound_966	CC(OCCOCCOCCOCCOC(C)C)C	0.91	1.0
Compound_967	CC(OCCOCCOCCOC(C)C)C	0.91	1.0
Compound_968	Clc1c(cccc1Cl)Oc1nc2c(s1)cccc2Cl	0.99	1.0
Compound_969	CCCCCCCCCCCCc1ccc(cc1)NC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1ccccc1	0.01	0.0
Compound_970	Oc1ccc(c(c1S(=O)(=O)O)Cl)Cl	0.86	1.0
Compound_971	CCOc1cc(Cl)ccc1Cl	0.95	1.0
Compound_972	COCCOC(=O)c1ccc(cc1)O	0.97	1.0
Compound_973	NCc1ccc(cc1)OC(C)(C)C	0.24	0.0
Compound_974	COCCc1ccc(cc1)OC(C)(C)C	0.28	0.0
Compound_975	O=C(OCc1ccccc1)NCCCCC(C(=O)NCC(=O)NCC(=O)O)NC(=O)OCc1ccccc1	0.03	0.0
Compound_976	Nc1nc(NC2CCCC2)nc(n1)Cl	0.69	1.0
Compound_977	CCNc1nc(NC2CCCC2)nc(n1)N=N#N	0.4	0.0
Compound_978	CNc1nc(NC2CCCC2)nc(n1)SC	0.22	0.0
Compound_979	CC(Nc1nc(NC2CCCC2)nc(n1)Cl)C	0.6	1.0
Compound_980	CCNc1nc(NC2CCCCC2)nc(n1)Cl	0.24	0.0
Compound_981	CCNc1nc(NC2CCCC2)nc(n1)SC	0.29	0.0
Compound_982	CCN(c1nc(NC2CCCC2)nc(n1)Cl)C(=O)C	0.26	0.0
Compound_983	O=C=NC1CC(C)(C)NC(C1)(C)C	0.1	0.0
Compound_984	CC(=O)NCSCC(C(=O)O)NC(=O)OC=C	0.27	0.0
Compound_985	CC(CCCCCC1(O)CCCCC1)C	0.41	0.0
Compound_986	CCCCCCCCCC(=O)OCCCCCC(C)C	0.92	1.0
Compound_987	CCCCCCCCCCCC(=O)OCCCCCC(C)C	0.92	1.0
Compound_988	O=C1c2cccc(c2C(=O)c2c1c(cc(c2Cl)N(=O)=O)N(=O)=O)Cl	0.83	1.0
Compound_989	CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)OC	0.82	1.0
Compound_990	O=C(OCCCC1CCCCC1)CCCCC(=O)OCCCC1CCCCC1	0.96	1.0
Compound_991	CCCCOC(=O)C1CCC(CC1)C(C)(C)C	0.86	1.0
Compound_992	CC(=O)OC1(CCCCC1)c1ccccn1	0.13	0.0
Compound_993	COc1ccc(cc1)c1nnc(o1)c1ccc(cc1)OC	0.56	1.0
Compound_994	C=COS(=O)(=O)c1ccc(cc1)Cl	0.94	1.0
Compound_995	NCCCC(C(=O)OCC)N	0.3	0.0
Compound_996	CCCCCCCCCCCCCCOC(=O)CCCCCC(C)C	0.92	1.0
Compound_997	COc1ccc(cc1)C(c1ccccc1)(c1ccccc1)O	0.99	1.0
Compound_998	NC(=S)Nc1ccc(cc1)S(=O)(=O)C	0.59	1.0
Compound_999	CCOC(=O)C(NC(=O)OC(C)(C)C)CCCN=C(N)N	0.08	0.0
Compound_1000	ClCc1ccc(cc1)CNC(=O)C=C	0.88	1.0