Index	SMILES	Probability	Label
Compound_1	CCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O	0.94	1.0
Compound_2	COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OP(=O)([O-])[O-]	0.99	1.0
Compound_3	BrCC(=O)Oc1ccc(cc1)N(=O)=O	0.96	1.0
Compound_4	OC(=O)C=CC(=O)OCCOC(=O)C=C	0.85	1.0
Compound_5	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O	0.98	1.0
Compound_6	Clc1ncc(c(n1)N)N(=O)=O	0.68	1.0
Compound_7	NC(=O)CNC(=O)CC(=O)C	0.02	0.0
Compound_8	CCOC(=O)n1cncc1	0.64	1.0
Compound_9	CCCCCCCCCCCCCCI	0.99	1.0
Compound_10	Cc1oc2c(n1)cc(c(c2)C)C	0.9	1.0
Compound_11	Clc1ccc2c(c1)nc(o2)C	0.99	1.0
Compound_12	CC(=O)Oc1c(F)c(F)c(c(c1F)F)F	0.97	1.0
Compound_13	CC(=O)Nc1cccc(c1)I	0.96	1.0
Compound_14	S=C=Nc1c(C)cccc1C	0.91	1.0
Compound_15	S=C=Nc1ccc(cc1C)Br	0.77	1.0
Compound_16	COC(=O)N(C(=O)OC)C#N	0.49	0.0
Compound_17	CCc1cc(O)c(cc1C(C)(C)C)C(C)(C)C	0.95	1.0
Compound_18	NCCN(c1cccc(c1)C)CC	0.42	0.0
Compound_19	CN(CCOC(=O)CCC(=O)OCCN(C)C)C	0.19	0.0
Compound_20	CC(=O)OCCN(c1ccccc1)CCOC(=O)C	0.33	0.0
Compound_21	NC(=S)Nc1ccc(c(c1)Cl)Cl	0.38	0.0
Compound_22	CCCCOC(C(=O)C)OCCCC	0.78	1.0
Compound_23	CCOC(C(=O)Cc1ccccc1)OCC	0.96	1.0
Compound_24	Ic1sc(c(c1I)I)I	0.98	1.0
Compound_25	O=C(c1cccc2c1c(ccc2)C(=O)c1ccccc1)c1ccccc1	0.97	1.0
Compound_26	Cc1cccc2c1[nH]c1c2CCCC1	0.5	0.0
Compound_27	COc1c(OC)ccc(c1O)C=O	0.75	1.0
Compound_28	CCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.89	1.0
Compound_29	CCCCCCCCOC(=O)COc1ccc(cc1Cl)Cl	0.92	1.0
Compound_30	CCCOC(=O)COc1ccc(cc1Cl)Cl	0.89	1.0
Compound_31	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC	0.62	1.0
Compound_32	Oc1ccc2c(c1)scc2	0.97	1.0
Compound_33	N#Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)Cl	0.97	1.0
Compound_34	CCN(C(=O)c1ccccc1O)CC	0.45	0.0
Compound_35	Nc1ccc2c(n1)[nH]c(=O)cc2	0.05	0.0
Compound_36	ClC(=O)CC(=C)C(=O)Cl	0.91	1.0
Compound_37	O=C(OCc1ccccc1)CCCCCCCC(=O)OCc1ccccc1	0.95	1.0
Compound_38	Nc1ccc2c(c1)cn[nH]2	0.7	1.0
Compound_39	N#CSCC(=O)c1ccc(cc1)Cl	0.93	1.0
Compound_40	ClCCCCCC(=O)Cl	0.95	1.0
Compound_41	CN(C(=O)c1ccccc1)c1ccccc1	0.63	1.0
Compound_42	CC1(C)NCCS1	0.06	0.0
Compound_43	CC(=C)C(=O)Oc1cccc2c1nccc2	0.91	1.0
Compound_44	O=N(=O)c1ccc2c(c1)CCCC2	0.97	1.0
Compound_45	NNC(=O)c1ccc(cc1)N(C)C	0.85	1.0
Compound_46	N#CC(N)(C)C	0.64	1.0
Compound_47	O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1	0.02	0.0
Compound_48	OCC(=O)C1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C	0.29	0.0
Compound_49	ClC(=O)Oc1ccccc1C	0.98	1.0
Compound_50	OC(=O)COc1ccc(cc1)C(=O)O	0.53	1.0
Compound_51	Brc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N	0.05	0.0
Compound_52	CCCCSCCC=O	0.99	1.0
Compound_53	BrCC(=O)c1cccc(c1)OCc1ccccc1	0.97	1.0
Compound_54	CCCc1cc2OCOc2cc1CCl	0.97	1.0
Compound_55	CCOC(=O)CC(=O)C12CC3CC(C2)CC(C1)C3	0.93	1.0
Compound_56	O=N(=O)c1ccc(cc1)Sc1nc2c(s1)cccc2	0.99	1.0
Compound_57	Clc1cccc(c1Br)Cl	0.98	1.0
Compound_58	O=C(N1CN(c2ccccc2)C(=O)c2c1cccc2)CN1CCOCC1	0.01	0.0
Compound_59	OCc1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H](C(C1O)O)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N	0.0	0.0
Compound_60	CC(C(=O)OCCOCCCC)Oc1cc(Cl)c(cc1Cl)Cl	0.94	1.0
Compound_61	C/C(=C(\Br)/C)/Br	0.88	1.0
Compound_62	C=CC1(O)CCCCC1	0.59	1.0
Compound_63	Oc1cc(Cl)c(cc1Cl)Br	0.96	1.0
Compound_64	Clc1cc(Cc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O	0.93	1.0
Compound_65	BrC1c2ccccc2c2c1cccc2	0.99	1.0
Compound_66	CC(=O)Nc1cccc(c1C(=O)O)Cl	0.11	0.0
Compound_67	OOC(=O)CCCCCCCC(=O)OO	0.73	1.0
Compound_68	CCSC(=CN(=O)=O)SCC	0.85	1.0
Compound_69	CCCC#CCCC	0.97	1.0
Compound_70	CCN(c1cc(ccc1OC)NC(=O)C)CC	0.62	1.0
Compound_71	N#CCCN(c1cc(ccc1OC)NC(=O)C)CC	0.37	0.0
Compound_72	O=Cc1ccccc1Oc1ccccc1	0.99	1.0
Compound_73	ClN1CCCCCC1=O	0.37	0.0
Compound_74	CCNCCCCNCC	0.96	1.0
Compound_75	O=C(c1ccccn1)c1ccccn1	0.83	1.0
Compound_76	OCCCN(CCN(CCCO)CCCO)CCN(CCCO)CCCO	0.09	0.0
Compound_77	ClCCN=C=O	0.41	0.0
Compound_78	CCCCCCCCCCCCCCCCN=C=O	0.82	1.0
Compound_79	Cc1ccc2c(c1)C(=O)OC2=O	0.81	1.0
Compound_80	CC1=CC2C(CC1)C(=O)OC2=O	0.45	0.0
Compound_81	COC(=O)Nc1ccc(cc1)N(=O)=O	0.92	1.0
Compound_82	OC1(CCCCC1)Cc1ccccc1	0.54	1.0
Compound_83	c1ccc2c(c1)sc(n2)Cc1nc2c(s1)cccc2	0.93	1.0
Compound_84	COc1cc(C=O)cc(c1O)Cl	0.97	1.0
Compound_85	OC(=O)CCCCCNC(=O)OCc1ccccc1	0.05	0.0
Compound_86	N#CCc1ccccc1Br	0.92	1.0
Compound_87	COC(=O)c1ccc(cc1)/C=C/C(=O)[O-]	0.58	1.0
Compound_88	NCCCNCCCNCCCN(C)C	0.16	0.0
Compound_89	N#N=Cc1ccc(cc1)N(=O)=O	0.93	1.0
Compound_90	N1CCN(CC1)CCN1CCNCC1	0.04	0.0
Compound_91	C=CCC(=O)OC=C	0.97	1.0
Compound_92	OC(=O)Cc1cc(I)c(c(c1)I)O	0.67	1.0
Compound_93	O=Cc1cc(I)c(c(c1)I)O	0.99	1.0
Compound_94	CCCCCCCCCCCCCS	0.98	1.0
Compound_95	Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N(=O)=O	0.61	1.0
Compound_96	CC(=O)Nc1c(I)c(N(C(=O)C)C)c(c(c1I)C(=O)O)I	0.04	0.0
Compound_97	CCOC(=O)c1cc(N)cc(c1)N	0.44	0.0
Compound_98	O=CC[C@H]([C@H]([C@@H](CO)O)O)O	0.35	0.0
Compound_99	CC(=O)c1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.6	1.0
Compound_100	COCC(=O)OC(=O)COC	0.77	1.0
Compound_101	CCCCC(/C=C(\C=CC=CC(=O)N1CCCC1=O)/C)O	0.08	0.0
Compound_102	NNS(=O)(=O)c1ccc(cc1)OC	0.49	0.0
Compound_103	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)O)cccc2	0.9	1.0
Compound_104	[O-]C(=O)c1n(C)c(C(=O)[O-])c(c(=O)c1I)I	0.02	0.0
Compound_105	CCOC(=O)C(C(=O)OCC)CCC=O	0.93	1.0
Compound_106	CC(=O)/C(=C/C=C/c1ccccc1)/C	0.97	1.0
Compound_107	CC(=O)OCCN(Cc1ccccc1)Cc1ccccc1	0.11	0.0
Compound_108	NCCNC(C)C	0.25	0.0
Compound_109	CCOc1ccc2c(c1C=O)cccc2	0.99	1.0
Compound_110	N#Cc1c(C#N)c(Cl)c(c(c1Cl)Cl)Cl	0.96	1.0
Compound_111	OC(=O)COc1cc(C)c(c(c1)C)Cl	0.76	1.0
Compound_112	CNC(=O)NC(C(Cl)(Cl)Cl)O	0.16	0.0
Compound_113	CNC(=O)c1cc(N)cc(c1)C(=O)O	0.08	0.0
Compound_114	CC(CCC(=O)C(C)C)C	0.53	1.0
Compound_115	CC(CCC(C#C)(O)C)C	0.62	1.0
Compound_116	COC(=O)c1cc(cc(c1)N(=O)=O)C(=O)Cl	0.92	1.0
Compound_117	Oc1cc(I)c(c(c1)I)O	0.99	1.0
Compound_118	CCOC(=O)c1cn(CC)c2c(c1=O)cnc(n2)OC	0.01	0.0
Compound_119	CC(c1cc(cc(c1)C(O)(C)C)C(O)(C)C)(O)C	0.94	1.0
Compound_120	O=N(=O)c1ccc(cc1)Sc1ncccn1	0.89	1.0
Compound_121	CC(=O)Nc1ccccc1I	0.92	1.0
Compound_122	CCCCCCCC(=O)CC(C)C	0.98	1.0
Compound_123	ClC(=O)c1ccccc1SSc1ccccc1C(=O)Cl	0.91	1.0
Compound_124	CSc1ccccc1Br	0.89	1.0
Compound_125	CC(c1ccc(c(c1)SSc1cc(ccc1O)C(C)(C)C)O)(C)C	0.94	1.0
Compound_126	O=C(c1ccccc1)Nc1ccc(cc1)C(=O)c1ccccc1	0.98	1.0
Compound_127	N#Cc1ccc(c(c1)C#N)N	0.97	1.0
Compound_128	COC(=O)OCCN(c1ccccc1)CCOC(=O)OC	0.45	0.0
Compound_129	CCCCCCCCOc1nc(N)nc(n1)N	0.37	0.0
Compound_130	c1ccc2c(c1)ccc1c2c2ccc3c4c2c(c1)ccc4ccc3	1.0	1.0
Compound_131	O=C1C=C(Br)C(=O)C(=C1)Br	0.84	1.0
Compound_132	ClC1C(=O)NC(=O)NC1=O	0.05	0.0
Compound_133	Oc1ccc(cc1)Oc1ccc(cc1)O	1.0	1.0
Compound_134	CCOC(=O)CCN1CCCCC1	0.15	0.0
Compound_135	O=C1c2cccc(c2C(=O)c2c1cccc2)Nc1nc(nc(n1)Oc1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)cccc1	0.36	0.0
Compound_136	CNCc1ccc(c(c1)N)S(=O)(=O)O	0.11	0.0
Compound_137	Nc1cc2c(c(c1)S(=O)(=O)O)c(N)ccc2S(=O)(=O)O	0.97	1.0
Compound_138	BrC(CBr)COC(=O)C=C	0.96	1.0
Compound_139	CNC(=O)OCc1ccc(c(c1)Cl)Cl	0.17	0.0
Compound_140	OC(=O)c1ccc(c(c1)Cl)C(=O)O	0.91	1.0
Compound_141	c1ccc2c(c1)c(c[nH]2)Cc1c[nH]c2c1cccc2	0.56	1.0
Compound_142	COCCOCCOCCOCC=C	0.9	1.0
Compound_143	CC(CBr)O	0.93	1.0
Compound_144	ClCc1ccc(cc1)C(C)(C)C	0.97	1.0
Compound_145	CCC(N=NC(CC)(C)C)(C)C	0.7	1.0
Compound_146	OCN1CNCN(C1=O)CO	0.01	0.0
Compound_147	Clc1c(Cl)c(N)c2c(c1N)C(=O)c1c(C2=O)c(N)ccc1O	0.95	1.0
Compound_148	C=CC(=O)OCCSCCOC(=O)C=C	0.95	1.0
Compound_149	C=CC(=O)OCCN1CCOCC1	0.21	0.0
Compound_150	O=N(=O)c1ccc2c(c1)NCC2	0.36	0.0
Compound_151	C[C@H]([C@@H](C(=O)[O-])NC(=O)OCc1ccccc1)O	0.03	0.0
Compound_152	c1ccc(cc1)Nc1nc(nc(n1)Nc1ccccc1)Nc1ccccc1	0.87	1.0
Compound_153	CCc1ccccc1Br	0.99	1.0
Compound_154	Cc1[nH]n(c(=O)c1)c1ccccc1	0.05	0.0
Compound_155	CC(OC(=O)NNC(=O)OC(C)C)C	0.57	1.0
Compound_156	NCC(=O)c1ccc(cc1)O	0.27	0.0
Compound_157	CC(=O)NCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C	0.16	0.0
Compound_158	COc1cccc(c1)c1nnc(o1)c1cccc(c1)OC	0.5	0.0
Compound_159	Clc1cc(Cl)cc(c1)Br	0.99	1.0
Compound_160	OC(=O)c1ccc(cc1C)N(=O)=O	0.85	1.0
Compound_161	[O-]C(=O)c1cc(ccc1C)N(=O)=O	0.73	1.0
Compound_162	CCCCCCCCCCCCSCCC(=O)OC	0.97	1.0
Compound_163	c1cc2c3c(c1)c1ccccc1c3c1c3c2c2ccccc2c3ccc1	1.0	1.0
Compound_164	C1CCN(CC1)CCOc1nsc2c1cccc2	0.02	0.0
Compound_165	COc1cc(ccc1O)C(=O)COC(=O)c1cccnc1	0.33	0.0
Compound_166	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)C	0.78	1.0
Compound_167	CCCCCCCC(=O)CCCC	0.96	1.0
Compound_168	CCCCC(CC)(CC)O	0.73	1.0
Compound_169	CCC1=C(C)CCC1	0.88	1.0
Compound_170	OCCCC1CCN(CC1)CCO	0.44	0.0
Compound_171	CCCCCCCCCCCCCCCCCC1CCCCC1	0.97	1.0
Compound_172	Fc1ccc(cc1)C1=CCNCC1	0.05	0.0
Compound_173	COC(=O)c1noc(c1)C	0.11	0.0
Compound_174	ClCc1c(C)noc1C	0.85	1.0
Compound_175	C=Cc1ccccc1C(C)(C)C	0.97	1.0
Compound_176	CN(CCCNC(=O)c1cc2ccccc2cc1O)C	0.01	0.0
Compound_177	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1ccccc1C(=O)O	0.29	0.0
Compound_178	CCN1CCCCCC1=O	0.38	0.0
Compound_179	CSc1nc(O)cc(=O)[nH]1	0.07	0.0
Compound_180	OC(=O)Cc1cccc(c1)CC(=O)O	0.1	0.0
Compound_181	Brc1cnc[nH]c1=O	0.08	0.0
Compound_182	O=c1cc(C)[nH]c(n1)N(C)C	0.25	0.0
Compound_183	Clc1ccc(c(c1)Cl)C(=O)c1ccccc1	0.99	1.0
Compound_184	OCCOCCOCCOCCOC(=O)C=C	0.96	1.0
Compound_185	CCOC(=O)CCCCCCCCCCCCC(=O)OCC	0.93	1.0
Compound_186	OCCCCCCCCCCCCCCO	0.97	1.0
Compound_187	Oc1ccc(cc1)c1ccc(cc1)C(C)(C)C	1.0	1.0
Compound_188	OCCc1ccccc1Cl	0.53	1.0
Compound_189	CC1=CCC(C(=O)CC1)(C)C	0.25	0.0
Compound_190	CN1CCC(C1)CN1c2ccccc2Sc2c1cccc2	0.01	0.0
Compound_191	NC(=O)COc1ccc(cc1Cl)Cl	0.29	0.0
Compound_192	CCC(=O)c1cccc(c1)Br	0.97	1.0
Compound_193	OC(=O)c1ccc(c(c1O)O)C(=O)O	0.11	0.0
Compound_194	ClCP(=O)(Cl)Cl	0.99	1.0
Compound_195	OC[C@@H]1O[C@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2OC)O)O)[C@H]([C@@H]([C@H]1O)O)O	0.48	0.0
Compound_196	O=C1OCCN1C	0.35	0.0
Compound_197	Nc1ccc2c(c1)[nH]c(=O)cc2C	0.11	0.0
Compound_198	[O-]P(=O)(CP(=O)(O)[O-])O	0.26	0.0
Compound_199	N1CCC(CC1)C(c1ccccc1)c1ccccc1	0.08	0.0
Compound_200	COc1cc(Cl)ccc1Cl	0.98	1.0
Compound_201	COc1cccc(c1Cl)Cl	0.99	1.0
Compound_202	c1nccnc1C#N	0.92	1.0
Compound_203	O=C(c1ccc(cc1)C(=O)OCc1ccccc1)OCc1ccccc1	0.98	1.0
Compound_204	Clc1ccc(c(c1C)Cl)N	0.97	1.0
Compound_205	c1ccc(cc1)CN1CCC2(CC1)OC2	0.01	0.0
Compound_206	CCCCCCCCS(=O)CCCCCCCC	0.94	1.0
Compound_207	CC(CC(C)(C)C)(SSc1nnc(s1)SSC(CC(C)(C)C)(C)C)C	0.76	1.0
Compound_208	CC(=O)OCC1OC(S)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.51	1.0
Compound_209	CCN(CCOc1ccc(cc1)N(=O)=O)CC	0.81	1.0
Compound_210	O=COc1ccc2c(c1)cccc2	0.99	1.0
Compound_211	CCC(C(=O)O)(CC)C	0.35	0.0
Compound_212	CC(c1ccc(cc1)Cl)(O)C	0.93	1.0
Compound_213	OC(=O)C1c2ccccc2c2c1cccc2	0.57	1.0
Compound_214	COc1cccc(c1C(=O)Cl)OC	0.92	1.0
Compound_215	O=C1C=CC(=O)N1c1cccc(c1C)N1C(=O)C=CC1=O	0.06	0.0
Compound_216	OCC1(CO)COC(=N1)CCCCC1=NC(CO1)(CO)CO	0.03	0.0
Compound_217	Cc1cnccc1N	0.69	1.0
Compound_218	COc1cc(c(cc1C(C)(C)C)O)C(C)(C)C	0.99	1.0
Compound_219	[O-]C(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1C	0.01	0.0
Compound_220	N#CCc1cccc(c1)OC	0.85	1.0
Compound_221	CC(c1cc(cc(c1)C(OOC(C)(C)C)(C)C)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C	0.96	1.0
Compound_222	N#CCCn1c(cc2c1cccc2)c1ccccc1	0.76	1.0
Compound_223	CCOP(=O)(C(C)(C)C)OCC	0.99	1.0
Compound_224	CCCCCCCCSC#N	0.93	1.0
Compound_225	Cc1noc(c1C)N	0.32	0.0
Compound_226	Nc1sc2c(n1)c(Cl)ccc2	0.99	1.0
Compound_227	CCNC(C)C	0.21	0.0
Compound_228	CC(=O)Nc1nc(=O)c2c([nH]1)nc[nH]2	0.02	0.0
Compound_229	Fc1ccc(c(c1)Cl)O	0.98	1.0
Compound_230	NC1CCC(CC1)c1ccccc1	0.07	0.0
Compound_231	OCc1c2ccccc2c(c2c1cccc2)Cl	0.6	1.0
Compound_232	OC(C(Cl)(Cl)Cl)c1ccccc1	0.88	1.0
Compound_233	O=C(c1ccc(cc1)c1ccccc1)Cc1ccccc1	0.73	1.0
Compound_234	OC(=O)CCc1ccccc1N(=O)=O	0.4	0.0
Compound_235	OCCC(c1ccccc1)c1ccccc1	0.89	1.0
Compound_236	BrCCC(c1ccccc1)c1ccccc1	0.9	1.0
Compound_237	S=c1cc[nH]c(=S)[nH]1	0.34	0.0
Compound_238	NC(=Nc1ccccc1)[NH3+]	0.29	0.0
Compound_239	CC(C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1)C	0.04	0.0
Compound_240	Nc1nnc2c(n1)cccc2	0.92	1.0
Compound_241	OC(=O)c1ccc(cc1)C1CCCCC1	0.29	0.0
Compound_242	COCCCNc1cccc2c1cccc2	0.36	0.0
Compound_243	ClCc1ccccc1C(C)C	0.98	1.0
Compound_244	Cc1ncnc2c1[nH]cn2	0.17	0.0
Compound_245	CCCCCCCCCCCCCCCCCCNC(=O)c1ccc2c(c1O)cccc2	0.17	0.0
Compound_246	CCCCCCCCCCCCCCCCCCCCCCCCCCCO	0.98	1.0
Compound_247	N#CCCNCCCCCCNCCC#N	0.46	0.0
Compound_248	OC1CCC2C1(C)CCC1C2CCC23C1(C)Cc1cnoc1C3O2	0.03	0.0
Compound_249	CCCCCc1cccc(c1)O	0.89	1.0
Compound_250	NCc1ccc(cc1)OCCN(C)C	0.42	0.0
Compound_251	C/C(=C/C)/C#N	0.95	1.0
Compound_252	CCOC(=O)c1cc2cc3ccoc3cc2oc1=O	0.85	1.0
Compound_253	CCOP(=O)(Cc1ccc(cc1)N)OCC	0.96	1.0
Compound_254	O=c1ccc2c(o1)c(O)c1c(c2)cco1	0.79	1.0
Compound_255	OCC1=CNC(=O)C(C1=O)(CC)CC	0.12	0.0
Compound_256	Clc1c(Cl)c(N(=O)=O)c(c(c1N(=O)=O)Cl)Cl	0.85	1.0
Compound_257	O=N(=O)c1cc(Cl)c(c(c1)Cl)Cl	0.43	0.0
Compound_258	BrCC(=O)c1ccc(cc1)C#N	0.9	1.0
Compound_259	Nc1scc(n1)c1ccccc1	0.94	1.0
Compound_260	Oc1cc(Cl)c(c(c1)Cl)O	0.98	1.0
Compound_261	CCCCCCCCCCCCCCCCCCCCCC1=NC(CO1)(CO)CO	0.12	0.0
Compound_262	CCCCC(=O)Oc1ccccc1	0.99	1.0
Compound_263	COC(=O)c1cc(C)ccc1C(=O)OC	0.84	1.0
Compound_264	Nc1ccc(cc1C(=O)c1ccccc1Cl)N(=O)=O	0.96	1.0
Compound_265	BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1)N(=O)=O	0.89	1.0
Compound_266	CCCCN(CCC(=O)OCC)CCCC	0.51	1.0
Compound_267	CCOC(=O)CCN1CCOCC1	0.06	0.0
Compound_268	CNC(=O)C(C(=O)C)(Cl)Cl	0.77	1.0
Compound_269	COC(=O)c1ccc(cc1N(=O)=O)C(=O)N	0.74	1.0
Compound_270	O=C(Nc1ccc(cc1C)Cl)CC(=O)C	0.94	1.0
Compound_271	ClC(=O)COc1ccc(cc1)N(=O)=O	0.93	1.0
Compound_272	ClCc1c(Cl)cccc1Cl	0.68	1.0
Compound_273	CC(=O)NCc1ccc(cc1)S(=O)(=O)N	0.13	0.0
Compound_274	Nc1ccc(c(c1)S(=O)(=O)N)Cl	0.29	0.0
Compound_275	CCOC(=O)C(C(=O)OCC)(Cl)Cl	0.86	1.0
Compound_276	C=CC(=O)NCC(CN(C)C)(C)C	0.18	0.0
Compound_277	CCCCNC(=O)c1cc(NC)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.12	0.0
Compound_278	CNCc1cccnc1	0.08	0.0
Compound_279	NNc1sc2c(n1)c(C)ccc2	0.97	1.0
Compound_280	CC(=O)Oc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.84	1.0
Compound_281	CC(CC(C(=O)O)NC(=O)OCc1ccccc1)C	0.05	0.0
Compound_282	[O-]C(=O)COc1nn(c2c1cccc2)Cc1ccccc1	0.02	0.0
Compound_283	CCCNCCCC	0.89	1.0
Compound_284	O=N(=O)c1cc(ccc1C(=O)Cl)N(=O)=O	0.86	1.0
Compound_285	O=C(c1ccccc1C(=O)OCCCc1ccccc1)OCCCc1ccccc1	0.89	1.0
Compound_286	CCCCCCCCCCCCCCCCCCNCc1ccccc1	0.91	1.0
Compound_287	CCOC(=O)C(=O)C(C)C	0.76	1.0
Compound_288	NCCOCCN1CCOCC1	0.07	0.0
Compound_289	CCCCCCCCCCCC(=O)OCCOCCCCCC	0.95	1.0
Compound_290	O=C(c1ccccc1O)OCCOC(=O)c1ccccc1O	0.79	1.0
Compound_291	OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.73	1.0
Compound_292	O=C1C(=Cc2ccc(cc2)N=N#N)CCC/C/1=C\c1ccc(cc1)N=N#N	0.25	0.0
Compound_293	OCCS(=O)(=O)c1cccc(c1)NC(=O)c1ccc(cc1)N	0.25	0.0
Compound_294	CCc1cccc(c1Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1c(CC)cccc1CC)CC	0.53	1.0
Compound_295	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)Nc1ccc(cc1)C)O	0.93	1.0
Compound_296	BrC1=CC(Br)(Br)C=C(C1=O)Br	0.79	1.0
Compound_297	ClC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)Cl)(C)C	0.98	1.0
Compound_298	CCOc1ccc(cc1N(CCOC(=O)C)CCOC(=O)C)NC(=O)C	0.13	0.0
Compound_299	COCCCNc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1	0.12	0.0
Compound_300	CCOC(=O)C(=Cc1ccccc1)C#N	0.94	1.0
Compound_301	CCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-]	0.74	1.0
Compound_302	ClCC(=O)N1CCCC1	0.49	0.0
Compound_303	O=C(C(C)(C)C)OCCOC(=O)C(C)(C)C	0.73	1.0
Compound_304	C1CCC(CC1)C1CCC(CC1)c1ccccc1	0.8	1.0
Compound_305	[O-]S(=O)C	0.7	1.0
Compound_306	CC(=O)C(=O)OCCc1ccccc1	0.96	1.0
Compound_307	CCCCCOC(=O)CCC(=O)C	0.9	1.0
Compound_308	CCCCN(CN(CCCC)CCCC)CCCC	0.88	1.0
Compound_309	CC(c1cccc(c1)c1ccccc1)C	0.99	1.0
Compound_310	c1ccc(cc1)COc1cccc2c1cc[nH]2	0.98	1.0
Compound_311	COC(=O)CCCCCC(=O)O	0.24	0.0
Compound_312	NC(=O)CNC1Cc2c(C1)cccc2	0.02	0.0
Compound_313	Cc1c(C)ccc2c1ccc1c2cccc1C	0.99	1.0
Compound_314	CNc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.46	0.0
Compound_315	CCCCCCOC(=O)CS	0.97	1.0
Compound_316	CCCCCCCCCCCCOC(=O)CCCCCCC	0.95	1.0
Compound_317	Cc1ccc2c(c1O)CCC2	0.95	1.0
Compound_318	Cc1cc(O)c2c(c1)CCC2	0.97	1.0
Compound_319	Oc1ccc2c(c1C)CCC2	0.95	1.0
Compound_320	Oc1cc2CCCc2cc1C	0.94	1.0
Compound_321	Oc1cc(C)c2c(c1)CCC2	0.96	1.0
Compound_322	CCCNCc1ccccc1	0.88	1.0
Compound_323	CCOC(CC#N)OCC	0.93	1.0
Compound_324	Cc1cc2[nH]c(=O)[nH]c2cc1C	0.16	0.0
Compound_325	BrCCOc1ccc(cc1)Cl	0.58	1.0
Compound_326	COc1cc(O)ccc1OC	0.69	1.0
Compound_327	Brc1[nH]c(c(n1)Br)Br	0.73	1.0
Compound_328	O=C1COc2c(N1)nccc2	0.02	0.0
Compound_329	Cc1ccc(c(n1)N)O	0.59	1.0
Compound_330	O=C1Nc2ncccc2OC1(C)C	0.06	0.0
Compound_331	Cc1ccc(c(c1)Oc1ccccc1N)C(C)(C)C	0.97	1.0
Compound_332	N#Cc1cc(cc(c1N)Cl)N(=O)=O	0.85	1.0
Compound_333	CC(=C)C(=O)Oc1ccc(c(c1)O)C(=O)c1ccccc1	0.96	1.0
Compound_334	COc1cc(N(=O)=O)c(cc1OC)C=O	0.9	1.0
Compound_335	Clc1ccc2c(c1)nc(s2)N	0.92	1.0
Compound_336	N#Cc1ncnc2c1[nH]cn2	0.3	0.0
Compound_337	COCOC(=O)C(=C)C	0.79	1.0
Compound_338	CCC(c1cc(ccc1OCC(=O)Nc1cc(Cl)c(c(c1O)Cl)C)C(CC)(C)C)(C)C	0.79	1.0
Compound_339	Cc1cncnc1	0.85	1.0
Compound_340	CCCOc1ccc(cc1)NC(=O)C	0.65	1.0
Compound_341	CCCOc1ccc(c(c1)N(=O)=O)NC(=O)C	0.57	1.0
Compound_342	CCCOc1ccc(c(c1)N(=O)=O)N	0.83	1.0
Compound_343	OCCN(c1ccc(cc1)N=Nc1ccc(cc1Br)N(=O)=O)CCC#N	0.34	0.0
Compound_344	Sc1cccc(c1)Cl	0.94	1.0
Compound_345	Clc1ccc(nn1)c1ccccc1	0.99	1.0
Compound_346	O=c1oc2ccccc2c(=O)[nH]1	0.7	1.0
Compound_347	C#CCN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O	0.16	0.0
Compound_348	NCCCc1ccccc1	0.16	0.0
Compound_349	O=C1C=C(I)C(=O)C(=C1)I	0.78	1.0
Compound_350	NCCc1ccccc1O	0.07	0.0
Compound_351	NCCc1cccc(c1)OC	0.07	0.0
Compound_352	C=Cc1ccc(cc1)Br	1.0	1.0
Compound_353	C=Cc1ccc(c(c1)Cl)Cl	0.97	1.0
Compound_354	C=Cc1cccc(c1)Cl	0.99	1.0
Compound_355	C=Cc1cccc(c1)Br	1.0	1.0
Compound_356	C=Cc1ccccc1Cl	0.98	1.0
Compound_357	Oc1c(F)cccc1Cl	0.97	1.0
Compound_358	CCCCC1CCCC1	0.97	1.0
Compound_359	CCCC1CCCC1	0.98	1.0
Compound_360	COC(=O)c1coc(c1)Cc1ccccc1	0.79	1.0
Compound_361	CCOC(=O)c1coc(c1)Cc1ccccc1	0.94	1.0
Compound_362	N#Cc1ccccc1Br	0.92	1.0
Compound_363	CN1C(=O)CCC1=S	0.48	0.0
Compound_364	O=N(=O)c1ccc(cc1)N(c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O	1.0	1.0
Compound_365	Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccccc1	0.98	1.0
Compound_366	CCCCCCCCCCCCCCCC(=O)OCCOCCCC	0.95	1.0
Compound_367	CCCCOCCOC(=O)CCC	0.96	1.0
Compound_368	CCCCCCCCC(=O)OCCOCCCC	0.95	1.0
Compound_369	Ic1cccc(c1)c1ccccc1	0.99	1.0
Compound_370	BrCc1c(Cl)cccc1Cl	0.89	1.0
Compound_371	CC(=O)CC(=O)Nc1cc(Cl)ccc1Cl	0.8	1.0
Compound_372	CCOC(=O)C(C(=O)OCC)Cc1cc(OC)ccc1OC	0.71	1.0
Compound_373	O=N(=O)c1sc(c(c1)N(=O)=O)N	0.92	1.0
Compound_374	COc1ccccc1CC[NH3+]	0.06	0.0
Compound_375	NCCCCCCNC(=O)CCCCCCCCC(=O)O	0.02	0.0
Compound_376	COc1ccc(c(c1)OC)I	0.95	1.0
Compound_377	Cc1ncsc1C(=O)O	0.4	0.0
Compound_378	Cc1cccc2c1OCO2	0.98	1.0
Compound_379	COc1cc(OC)c(c(c1)OC)O	0.62	1.0
Compound_380	CCOC(=O)CC=CC(=O)OCC	0.55	1.0
Compound_381	CCC(C(=O)OCC)(C(=O)OCC)C	0.64	1.0
Compound_382	CCOc1cccc(c1)OCC	0.97	1.0
Compound_383	CC(CCc1ccccc1)C	0.61	1.0
Compound_384	CC(CCC(=O)c1ccccc1)C	0.85	1.0
Compound_385	CCOC(=O)CCCCCC(=O)OCC	0.95	1.0
Compound_386	CCOC(=O)CCCCCCC(=O)OCC	0.95	1.0
Compound_387	CCc1cc(CC)cc(c1)C	0.75	1.0
Compound_388	CC(=O)Nc1ccc(cc1C)C	0.84	1.0
Compound_389	CCCCN(CCCO)CCCC	0.86	1.0
Compound_390	Clc1ccc(c(c1)N(=O)=O)SSc1ccc(cc1N(=O)=O)Cl	0.93	1.0
Compound_391	Clc1ccc2c(c1Cl)cccc2	1.0	1.0
Compound_392	Clc1ccc2c(c1)cccc2Cl	1.0	1.0
Compound_393	Clc1ccc2c(c1)c(Cl)ccc2	0.96	1.0
Compound_394	Clc1cccc2c1c(Cl)ccc2	1.0	1.0
Compound_395	Clc1cc2ccccc2cc1Cl	1.0	1.0
Compound_396	Clc1cc(Cl)c2c(c1O)cccc2	1.0	1.0
Compound_397	CCCCCCCCCCI	0.99	1.0
Compound_398	CC/C(=C/C(CC)(C)C)/C	0.65	1.0
Compound_399	CC(=O)Nc1ccccc1NC(=O)C	0.44	0.0
Compound_400	CCCCCNCCCCC	0.96	1.0
Compound_401	CC(CCC(=O)CCC(C)C)C	0.96	1.0
Compound_402	CC(CCOC(=O)C(=O)OCCC(C)C)C	0.52	1.0
Compound_403	ClCc1ccc(cc1)C(C)C	0.98	1.0
Compound_404	Clc1c(c2c(Cl)c(Cl)c(c(c2Cl)Cl)Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.99	1.0
Compound_405	CCCCCC(CC)(CC)O	0.8	1.0
Compound_406	CCCCCCCC1=NCCN1CCN	0.1	0.0
Compound_407	CCCCCCCCCCCCCCCC1=NCCN1CCN	0.11	0.0
Compound_408	Nc1ccc(cc1)c1ccc(c(c1)S(=O)(=O)O)N	0.97	1.0
Compound_409	O=C(c1ccccc1)CCC(=O)O	0.22	0.0
Compound_410	c1ccc(cc1)Cn1cccc1	0.49	0.0
Compound_411	Brc1ccc2c3c1cccc3CC2	0.97	1.0
Compound_412	OC(=O)C(Br)(C)C	0.91	1.0
Compound_413	COc1nc(N)nc2c1nc[nH]2	0.19	0.0
Compound_414	CCCCCCCCCc1ccc(cc1)OCCCl	0.91	1.0
Compound_415	O=P1(OCC2(CO1)COP(=O)(OC2)Cc1ccccc1)Cc1ccccc1	0.94	1.0
Compound_416	C=Cc1ccc(cc1)C(C)C	0.99	1.0
Compound_417	S=C1NCCCN1	0.1	0.0
Compound_418	Ic1ccc(c(c1)Cl)Cl	0.97	1.0
Compound_419	CCC(COC(=O)CCCCC(=O)O)(CO)CO	0.11	0.0
Compound_420	CCN(c1ccc2c(c1)oc(=O)cc2)CC	0.72	1.0
Compound_421	C/C=C/CC(c1ccncc1)C/C=C/C	0.79	1.0
Compound_422	C/C=C/CC(c1ccccn1)C/C=C/C	0.78	1.0
Compound_423	C/C=C/CCc1ccccn1	0.52	1.0
Compound_424	C(C(c1ccncc1)CCc1ccccc1)Cc1ccccc1	0.75	1.0
Compound_425	COC(=O)C(=O)CC(=O)C	0.4	0.0
Compound_426	Cc1c(C)cncc1C	0.91	1.0
Compound_427	O=N(=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N	0.32	0.0
Compound_428	O=C1c2ccccc2N(C1=O)C	0.05	0.0
Compound_429	CCCCSCC(=O)O	0.93	1.0
Compound_430	OC1CCC(CC1)C1CCC(CC1)O	0.85	1.0
Compound_431	CN(CCCOC(=O)C(=C)C)C	0.13	0.0
Compound_432	C=CC(=O)NC(=O)C=C	0.83	1.0
Compound_433	NC(=O)NC(=O)C(=C)C	0.34	0.0
Compound_434	CCCCCOC(=O)C(=O)OCCCCC	0.43	0.0
Compound_435	OCCN1CCCCCC1	0.69	1.0
Compound_436	COC(c1ccccc1N(=O)=O)OC	0.94	1.0
Compound_437	CCCCCCON(=O)=O	0.96	1.0
Compound_438	COC(=O)CCCc1ccc(cc1)N	0.48	0.0
Compound_439	CCCCc1ccc(cc1)C(=O)OC	0.94	1.0
Compound_440	CCCCc1ccc(cc1)N(=O)=O	0.92	1.0
Compound_441	CCCCc1cccc(c1)N(=O)=O	0.92	1.0
Compound_442	COC(=O)COc1ccccc1	0.95	1.0
Compound_443	c1cc2ccnc3c2c(c1)c1ccccc31	0.99	1.0
Compound_444	O([2H])C(=O)C(=O)O[2H]	0.06	0.0
Compound_445	O=c1[nH]c2c(n1C1CC[NH2+]CC1)cccc2	0.01	0.0
Compound_446	BrCCCCC(=O)O	0.61	1.0
Compound_447	CNCC(OCC)OCC	0.88	1.0
Compound_448	O=c1[nH]c2ncccc2[nH]c1=O	0.0	0.0
Compound_449	COC(=O)CCC1CCCCC1	0.94	1.0
Compound_450	OC(=O)CSCSCC(=O)O	0.67	1.0
Compound_451	Cc1sc2c(n1)ccc1c2cccc1	0.99	1.0
Compound_452	Cc1oc2c(n1)ccc1c2cccc1	0.83	1.0
Compound_453	O=C1CCCN1C(C)(C)C	0.42	0.0
Compound_454	CCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_455	OC(=O)c1ccc2c(c1Br)cccc2	0.98	1.0
Compound_456	CCC(=O)OCC(=C)C	0.89	1.0
Compound_457	NC(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)Cl	0.79	1.0
Compound_458	CCCN(CCC#N)CCC	0.51	1.0
Compound_459	CN(c1cccc2c1c(ccc2)N(C)C)C	0.87	1.0
Compound_460	Brc1ccc2c(c1S)nccc2	0.91	1.0
Compound_461	ClCC(Br)(C)C	0.96	1.0
Compound_462	CNC(=S)OC(C)C	0.96	1.0
Compound_463	ClCCC(=O)C=C	0.95	1.0
Compound_464	CCCCCCCCOC(=O)C(=O)OCCCCCCCC	0.38	0.0
Compound_465	COC(=O)c1oc2c(c1C)cccc2	0.51	1.0
Compound_466	CC(c1ccccc1Cl)C	0.91	1.0
Compound_467	CC(c1ccc(c(c1)Cl)Cl)C	0.88	1.0
Compound_468	Clc1ccc(c(c1Cl)C)Cl	0.72	1.0
Compound_469	Brc1ccc(c(c1)N)C(=O)O	0.42	0.0
Compound_470	Ic1ccc2c(c1)C(=O)C(=O)N2	0.52	1.0
Compound_471	COc1cc(OC)ccc1CNCc1ccc(cc1OC)OC	0.59	1.0
Compound_472	CCC(=O)CCc1ccccc1	0.92	1.0
Compound_473	CCCCCCCCCCCCCCS	0.98	1.0
Compound_474	CCCCNCC(C)C	0.83	1.0
Compound_475	CCCC/C=C/C(OCC)OCC	0.96	1.0
Compound_476	OC1CCOCC1	0.76	1.0
Compound_477	CCCCCCCc1ccccn1	0.52	1.0
Compound_478	CCc1ccncc1C	0.95	1.0
Compound_479	O=CC(O)(C)C	0.66	1.0
Compound_480	Cc1cc(C)c(c(n1)C)C	0.95	1.0
Compound_481	ClCC(=O)Nc1ccc(cc1C(=O)c1ccccc1)N(=O)=O	0.8	1.0
Compound_482	N#CN1CCC23C4C1Cc1c3c(OC2C(C=C4)OC(=O)C)c(cc1)OC(=O)C	0.05	0.0
Compound_483	CCCCCCCCCC(=O)OC(=O)CCCCCCCCC	0.67	1.0
Compound_484	CCCCCCCCCCC(=O)OC(=O)CCCCCCCCCC	0.67	1.0
Compound_485	ClCCc1ccc(cc1)C(=O)O	0.17	0.0
Compound_486	ClCc1ccc2c(c1)OCO2	0.99	1.0
Compound_487	O=NC1C(=O)c2c(C1=O)cccc2	0.12	0.0
Compound_488	COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC)O	0.98	1.0
Compound_489	CN(C(=O)c1ccccc1S)C	0.88	1.0
Compound_490	CN(CCCn1ccc2c1cccc2)C	0.02	0.0
Compound_491	N#CC(=NOS(=O)(=O)c1ccc(cc1)C)C#N	0.77	1.0
Compound_492	OC(=O)c1ccc2c(c1)cccc2C(=O)O	0.55	1.0
Compound_493	COC(=O)c1c[nH]c(=O)[nH]1	0.03	0.0
Compound_494	Clc1ccccc1Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_495	N#Cc1ccc(cc1Cl)N	0.95	1.0
Compound_496	Cc1ccc(cc1)Oc1ccccc1N	0.96	1.0
Compound_497	COc1ccc[nH]c1=O	0.42	0.0
Compound_498	O=C(C(C)(C)C)OCc1ccccc1	0.83	1.0
Compound_499	BrCCCCCCC#N	0.91	1.0
Compound_500	OCCCCOC(=O)CCCCC(=O)OCCCCO	0.61	1.0
Compound_501	OCCOc1ccc(cc1)c1ccc(cc1)OCCO	0.92	1.0
Compound_502	CCSCC(=O)C	0.96	1.0
Compound_503	Cc1cc(C)c(c(c1C)I)C	0.97	1.0
Compound_504	NC(=O)CCn1ccc2c1cccc2	0.11	0.0
Compound_505	CCN1C(=S)S/C(=C(\C=C2SCCN2C)/C)/C1=O	0.15	0.0
Compound_506	CNCc1ccccn1	0.08	0.0
Compound_507	S=c1scc([nH]1)c1ccccc1	0.67	1.0
Compound_508	COC(=O)CCCCCCCC(=O)O	0.32	0.0
Compound_509	ClC(=O)COCC(=O)Cl	0.86	1.0
Compound_510	COC(=O)C(=O)[C@H]([C@@H]([C@@H](CO)O)O)O	0.28	0.0
Compound_511	CC1=CCC/C(=C\CCC(=CCC1)C)/C	0.23	0.0
Compound_512	CCCCCCNC(=S)NCCCCCC	0.41	0.0
Compound_513	COc1cc2C(=O)CCc2cc1OC	0.92	1.0
Compound_514	COc1cc(CCC(=O)O)ccc1OC	0.54	1.0
Compound_515	[O-]C(=O)C(c1cscc1)C(=O)[O-]	0.1	0.0
Compound_516	O=N(=O)c1ccc(c(c1)S(=O)(=O)C)Cl	0.84	1.0
Compound_517	O=C1NC(=S)NC1(c1ccccc1)c1ccccc1	0.1	0.0
Compound_518	COC1=CC(=O)C(=O)C=C1OC	0.73	1.0
Compound_519	Cc1ccc(cc1)COC(=O)c1ccc(cc1)C	0.99	1.0
Compound_520	OCC(C(C)C)(CO)C	0.21	0.0
Compound_521	Oc1cc(OCCOc2ccccc2)ccc1C(=O)c1ccccc1	0.91	1.0
Compound_522	OCCN(C(=O)CCCCCCCCCCCCCCC)CC(CN(C(=O)CCCCCCCCCCCCCCC)CCO)O	0.17	0.0
Compound_523	CN=NNc1ccc(cc1)C	0.77	1.0
Compound_524	Clc1cc2NC(=NS(=O)(=O)c2cc1Cl)C1CC=CC1	0.27	0.0
Compound_525	Ic1ccccc1c1ccccc1	1.0	1.0
Compound_526	O=N(=O)c1cccc(c1)c1ccccc1	1.0	1.0
Compound_527	NC(=O)OCC=C	0.56	1.0
Compound_528	C=CCC1CCCCC1	0.99	1.0
Compound_529	ClCOc1ccc(cc1)Cl	0.98	1.0
Compound_530	CCN1CCSC1=CC=C1SC(=S)N(C1=O)CC(=O)O	0.04	0.0
Compound_531	O=N(=O)c1c(cccc1C(=O)O)C(=O)O	0.55	1.0
Compound_532	COC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)c1cc(Cl)ccc1OC	0.03	0.0
Compound_533	c1ccc(cc1)Cc1ccncc1	0.99	1.0
Compound_534	O=C1CC2(C(C1)(C)CC(=O)C2)C	0.68	1.0
Compound_535	CC(CC#C)O	0.76	1.0
Compound_536	CCCCCCCCCCCCCCCCc1cc(O)c(cc1O)C	0.52	1.0
Compound_537	CCOC(=O)C1=C(C)NC(=C(C1c1cc(OC)c(cc1N(=O)=O)OC)C(=O)OCC)C	0.15	0.0
Compound_538	CCCCCCCCC=CCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCC=CCCCCCCCC	0.94	1.0
Compound_539	CNCC(=O)c1ccc(cc1)O	0.03	0.0
Compound_540	Oc1ccc(cc1C(C)(C)C)OP(=O)(Oc1ccc(c(c1)C(C)(C)C)O)Oc1ccc(c(c1)C(C)(C)C)O	0.98	1.0
Compound_541	CCCCCCCCCCCCCCCCNC(=O)C=C	0.66	1.0
Compound_542	OCCOCCOCCOCCOC(=O)C(=C)C	0.84	1.0
Compound_543	OC(=O)c1cc(I)c(c(c1)I)N	0.12	0.0
Compound_544	CCOC(=O)Cc1cccc2c1cccc2	0.95	1.0
Compound_545	OCCOc1cc(Cl)c(cc1Cl)Cl	0.52	1.0
Compound_546	C=Cc1ccc(cc1Cl)Cl	0.98	1.0
Compound_547	Oc1ccc(cc1CN1CCCCC1)C	0.05	0.0
Compound_548	CCOC(=O)c1cc(C)cc(c1)C	0.84	1.0
Compound_549	O=c1oc(c(o1)c1ccccc1)c1ccccc1	0.79	1.0
Compound_550	Oc1ccc(cc1Cc1ccccc1)c1ccccc1	0.94	1.0
Compound_551	O=S1(=O)CS(=O)(=O)CS(=O)(=O)C1	0.69	1.0
Compound_552	CCOP(=O)(c1ccc(cc1)P(=O)(OCC)OCC)OCC	0.98	1.0
Compound_553	ClCC(=O)N(C(C#C)C)c1ccccc1	0.96	1.0
Compound_554	c1ccc(nc1)SSc1ccccn1	0.97	1.0
Compound_555	OC/C(=C(/CO)\Br)/Br	0.7	1.0
Compound_556	O=C1CC2C(C1(CC2)CS(=O)(=O)Cl)(C)C	0.81	1.0
Compound_557	N#CCc1cccc(c1)C(=O)c1ccccc1	0.95	1.0
Compound_558	O=c1c2ccccc2c2c3c1c(ccc3n(c(=O)c2)C)NC1CCCCC1	0.16	0.0
Compound_559	O=N(=O)c1ccc2c(c1)c(C)c([nH]2)C	0.96	1.0
Compound_560	c1ccc(nc1)c1cscc1	0.95	1.0
Compound_561	CP(=O)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_562	OC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)O)N	0.11	0.0
Compound_563	CCCCCCCCCCCCCCCCCCCCCC(=O)OC=C	0.97	1.0
Compound_564	CCCCCCCCCCCCCCCc1ccccc1	0.95	1.0
Compound_565	CCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCC	0.8	1.0
Compound_566	Cc1cc(C)c2c(c1)ccc(c2)C	1.0	1.0
Compound_567	Cc1cc(C)c2c(c1)c(C)ccc2	1.0	1.0
Compound_568	Cc1ccc(c2c1cccc2C)C	1.0	1.0
Compound_569	Cc1ccc2c(c1)c(C)ccc2C	1.0	1.0
Compound_570	S=C=Nc1ccc(cc1)Cl	0.77	1.0
Compound_571	S=C=Nc1ccc(cc1)N(=O)=O	0.96	1.0
Compound_572	CN(c1ccc(cc1)N=C=S)C	0.32	0.0
Compound_573	O=N(=O)c1ccc(c(c1)C)S(=O)(=O)Cl	0.93	1.0
Compound_574	OCCC=O	0.89	1.0
Compound_575	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C	0.44	0.0
Compound_576	COc1cc(cc(c1O)C(=O)O)C(=O)O	0.49	0.0
Compound_577	O=Nc1ccccc1NC(=O)C	0.62	1.0
Compound_578	O=CC=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.99	1.0
Compound_579	Clc1cccc(c1)C(Cl)(Cl)Cl	0.89	1.0
Compound_580	Oc1ccc(c(c1)O)C1CCCCC1	0.99	1.0
Compound_581	Clc1ccc(c(c1)O)O	0.98	1.0
Compound_582	CC(c1ccc(c(c1)O)O)C	0.99	1.0
Compound_583	CC(c1cccc(c1O)O)C	0.99	1.0
Compound_584	CC(c1cc(O)c(c(c1)C(C)C)O)C	0.99	1.0
Compound_585	OCC(COC)(CO)C	0.4	0.0
Compound_586	CC(Cc1nc(N)nc(n1)N)Cc1nc(N)nc(n1)N	0.79	1.0
Compound_587	C1CCN(C1)C1=Cc2c(CC1)cccc2	0.01	0.0
Compound_588	C1CCc2c(C1)cc1c(c2)cccc1	0.96	1.0
Compound_589	CCOCCC#N	0.97	1.0
Compound_590	O=C1N(Cc2ccccc2)C(=O)c2c1cccc2	0.3	0.0
Compound_591	N#Cc1ccc(c(c1)Cl)C	0.94	1.0
Compound_592	CC(=O)c1ccccc1Cl	0.96	1.0
Compound_593	CC(=O)c1ccccc1Br	0.99	1.0
Compound_594	Cc1ccc(c(c1)C(=O)C)C	0.98	1.0
Compound_595	CC(=O)c1c(C)cccc1C	0.98	1.0
Compound_596	S=c1ncn([nH]1)c1ccccc1	0.36	0.0
Compound_597	COc1cc(cc(c1OC)OC)C(=O)NCCCCCC(=O)O	0.01	0.0
Compound_598	N(=Cc1cccc2c1cccc2)N=Cc1cccc2c1cccc2	0.5	0.0
Compound_599	O=C1Nc2ccc(cc2C(O1)(C)C)Br	0.8	1.0
Compound_600	COC(=O)c1ccc(o1)CCl	0.86	1.0
Compound_601	Nc1cccc2c1[nH]nc2	0.69	1.0
Compound_602	O=C(OOC(=O)OCc1ccccc1)OCc1ccccc1	0.75	1.0
Compound_603	CC(OC(=O)c1ccc(c(c1)N)C)C	0.72	1.0
Compound_604	CC=C1CCCC1	0.32	0.0
Compound_605	CN(CC(OC(=O)C(=C)C)CN(C)C)C	0.08	0.0
Compound_606	OC(=O)c1c(N)cccc1Cl	0.38	0.0
Compound_607	CCCCN1C(=S)SCC1=O	0.42	0.0
Compound_608	O=N(=O)NC(=[NH2+])NCCC[C@@H](C(=O)[O-])[NH3+]	0.15	0.0
Compound_609	COc1cc(OC)cc(c1)C(=O)OC	0.76	1.0
Compound_610	COC(=O)c1ccc(c(c1)OC)OC	0.73	1.0
Compound_611	COC(=O)c1cccc(c1OC)OC	0.36	0.0
Compound_612	COC(=O)c1cc(O)cc(c1)O	0.9	1.0
Compound_613	COC(=O)c1cc(O)ccc1O	0.9	1.0
Compound_614	COC(=O)c1ccc(cc1O)O	0.92	1.0
Compound_615	CCOc1ccc(cc1)N(c1ccccc1)C	0.98	1.0
Compound_616	CN(c1ccc(cc1)N=C1C=CC(=O)C=C1)C	0.29	0.0
Compound_617	NCCNCCNCCNCCNC(=O)NCCNCCNCCNCCN	0.25	0.0
Compound_618	Brc1ccc(cc1)c1nnc(o1)c1ccccc1	0.86	1.0
Compound_619	COc1cc(ccc1O)c1oc2cc(O)ccc2c(=O)c1O	0.96	1.0
Compound_620	CCOC(=O)Nc1nnc(s1)SC(=O)OCC	0.15	0.0
Compound_621	Oc1ccc(cc1N=Nc1ccccc1)c1ccccc1	0.6	1.0
Compound_622	CCOc1cc([N+]#N)c(cc1N1CCOCC1)OCC	0.06	0.0
Compound_623	O=C(c1ccccc1C(=O)O)c1ccc(cc1)N(C)C	0.78	1.0
Compound_624	Cc1coc2c1cccc2	0.99	1.0
Compound_625	Cc1cccc(c1)NC(=S)N(C)C	0.54	1.0
Compound_626	S=C(NC1CCCCC1)NCCN1CCOCC1	0.03	0.0
Compound_627	OCc1cccc(n1)COC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.16	0.0
Compound_628	O=C1c2cccc(c2C(=O)c2c1cccc2S(=O)(=O)O)N	0.59	1.0
Compound_629	C=CCN(C)C	0.37	0.0
Compound_630	O=N(=O)c1cc(ccc1Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.94	1.0
Compound_631	ClC(=O)OCCCCOC(=O)Cl	0.93	1.0
Compound_632	C=CCCCCCC=O	0.98	1.0
Compound_633	Clc1cc(cc(c1)C(=O)O)C(=O)O	0.83	1.0
Compound_634	ON=C1c2ccccc2c2c1cccc2	0.87	1.0
Compound_635	ON=C(C/C(=N/O)/C)C	0.17	0.0
Compound_636	CCOCCOC(=O)Nc1cccc2c1cc(O)cc2	0.59	1.0
Compound_637	CN1CCN(CC1)CC(c1ccccc1)(c1ccccc1)O	0.01	0.0
Compound_638	NC(=O)N1CCOCC1	0.03	0.0
Compound_639	OCCc1c(C)[nH]c(=S)[nH]c1=O	0.03	0.0
Compound_640	NCCCC1OCC2(CO1)COC(OC2)CCCN	0.01	0.0
Compound_641	CCN(c1ccccc1)CCC(=O)OC	0.77	1.0
Compound_642	OCCN(C(C)(C)C)CCO	0.28	0.0
Compound_643	OCC1(CO)CCC=CC1	0.45	0.0
Compound_644	CCOc1ccc(c2c1cccc2)c1nc(Cl)nc(n1)Cl	0.96	1.0
Compound_645	OCCN(c1cc(ccc1OCC)NC(=O)C)CCO	0.03	0.0
Compound_646	CC(=O)OCCN(c1cccc(c1)C)CCOC(=O)C	0.52	1.0
Compound_647	Clc1cccc2c1nccc2Cl	0.99	1.0
Compound_648	Clc1ccc2c(c1)NCCC2=O	0.05	0.0
Compound_649	CC(=O)c1cc(C(=O)C)c(cc1O)O	0.95	1.0
Compound_650	OC(=O)CC1=CCCC1	0.4	0.0
Compound_651	CCCCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.96	1.0
Compound_652	CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1	0.08	0.0
Compound_653	ClCCCCCCCCCl	0.95	1.0
Compound_654	CCCC(C(=O)OCC)C(=O)OCC	0.73	1.0
Compound_655	COc1cc(c(cc1N)C)S(=O)(=O)CCOS(=O)(=O)O	0.58	1.0
Compound_656	Clc1ccc(c(c1)N(=O)=O)S(=O)(=O)C	0.89	1.0
Compound_657	CCCCCCc1ccc(cc1)C(=O)O	0.73	1.0
Compound_658	NCCN(c1ccc(cc1)Cl)C	0.16	0.0
Compound_659	O=N(=O)c1c(O)nc[nH]c1=O	0.21	0.0
Compound_660	CC(OP(=O)(CC#N)OC(C)C)C	0.9	1.0
Compound_661	O=c1ccc(n[nH]1)c1ccccc1	0.11	0.0
Compound_662	N#Cc1cc(Cl)ccc1Cl	0.88	1.0
Compound_663	CCOC(=O)CC(=O)c1ccc(nc1)C	0.57	1.0
Compound_664	CCCCS(=O)CCCC	0.91	1.0
Compound_665	CCCCCCCCCCCCS(=O)CCCCCCCCCCCC	0.95	1.0
Compound_666	O=C([C@@H](N)C)OC(C)(C)C	0.22	0.0
Compound_667	CC(=O)OC1C(OC(=O)C)C(OC1n1ncc(=O)[nH]c1=O)COC(=O)C	0.02	0.0
Compound_668	OC(=O)c1cc2ccccc2cc1C(=O)O	0.43	0.0
Compound_669	O=C1OC(=O)C(=C)C1	0.89	1.0
Compound_670	NCCNc1ccccc1C	0.11	0.0
Compound_671	CCc1cccc([nH+]1)N	0.65	1.0
Compound_672	O=c1oc2c(o1)cccc2	0.83	1.0
Compound_673	ClC(=O)CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.98	1.0
Compound_674	N#CCC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.96	1.0
Compound_675	CCNc1nc(nc(n1)OC)NC(C#N)(C)C	0.67	1.0
Compound_676	Clc1ccc(cc1)Oc1cc(N(=O)=O)c(cc1N(C)C)Cl	0.9	1.0
Compound_677	COC(=O)NC#N	0.5	0.0
Compound_678	O=N(=O)c1cc(ccc1N)S(=O)(=O)C	0.76	1.0
Compound_679	OCCNC(=O)c1cc(O)cc(c1)O	0.06	0.0
Compound_680	OCc1cc2CCC(Nc2cc1N(=O)=O)CNC(C)C	0.02	0.0
Compound_681	Brc1ccc(c(c1)C(=O)[O-])Cl	0.94	1.0
Compound_682	Clc1ccc(c(c1)C(=O)O)Br	0.94	1.0
Compound_683	OC(=O)Cc1n[nH]nn1	0.2	0.0
Compound_684	CCCN1C(=O)C=CC1=O	0.22	0.0
Compound_685	COc1cc(O)cc(c1)O	0.97	1.0
Compound_686	C[C@H](c1ccccc1)NC(=O)c1ccccc1C(=O)O	0.23	0.0
Compound_687	c1ccc2c(c1)c1ccccc1c1c2cccc1	1.0	1.0
Compound_688	COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O	0.97	1.0
Compound_689	C=COC(=O)C=C	0.97	1.0
Compound_690	C=CC(=O)C1CCCCC1	0.99	1.0
Compound_691	O=C1NS(=O)(=O)Cc2c1cccc2	0.31	0.0
Compound_692	N#Cc1ccc(cc1C)C	0.97	1.0
Compound_693	CCCCSc1nnc(s1)SC(=O)OCC	0.77	1.0
Compound_694	NCCCC[C@@H](C(=O)Oc1ccc(cc1)N(=O)=O)NC(=O)OCc1ccccc1	0.29	0.0
Compound_695	c1ccc(cc1)c1c(cc2n1cccc2)c1ccccc1	0.85	1.0
Compound_696	N#CC(Nc1ccccc1)(C)C	0.86	1.0
Compound_697	CCCCOC(=O)/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl	0.94	1.0
Compound_698	OCS(=O)(=O)c1ccc(cc1)C	0.92	1.0
Compound_699	CCCCCCCCCCCCCCCCCCNc1nc(N)nc(n1)N	0.47	0.0
Compound_700	O=C1NCC(=O)O1	0.04	0.0
Compound_701	OCCN(c1ccc(c(c1)C)C=O)CC	0.36	0.0
Compound_702	OCCCCC(=O)C	0.88	1.0
Compound_703	C=CCNC(=O)C(=C)C	0.63	1.0
Compound_704	OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)c(O)c(cc2O)C)C(=O)C5C1O)c(O)c(cc4O)C	0.97	1.0
Compound_705	OC(=O)c1cc(Oc2ccc(cc2)N(=O)=O)c2c(c1O)cccc2	0.82	1.0
Compound_706	CCCCCCCCc1ccccc1	0.95	1.0
Compound_707	ClCCNS(=O)(=O)C	0.53	1.0
Compound_708	CCCCCCC(=O)OCC(CO)(CO)CO	0.53	1.0
Compound_709	CCOC(=O)C(=O)c1cccn1C	0.24	0.0
Compound_710	OC(=O)Cc1cccn1C	0.01	0.0
Compound_711	ClC(=O)c1c(C)cccc1C	0.98	1.0
Compound_712	O=N(=O)c1c[nH]c(=O)c(c1)C	0.42	0.0
Compound_713	COc1cccc(c1)Oc1ccccc1C(=O)O	0.77	1.0
Compound_714	c1ccc(cc1)N(c1ccccc1)CN(c1ccccc1)c1ccccc1	0.86	1.0
Compound_715	CCN(c1ccc(cc1)[N+]#N)CC	0.77	1.0
Compound_716	Clc1cccc2c1sc1ccccc1c2=O	0.89	1.0
Compound_717	COC(=O)CCNc1ccccc1	0.08	0.0
Compound_718	CCC1(O)C2CCCC1CCC2	0.76	1.0
Compound_719	OC1(C2CCCCC2)C2CCCC1CCC2	0.76	1.0
Compound_720	NC(=O)c1cc(N2CC2)c(cc1N(=O)=O)N(=O)=O	0.02	0.0
Compound_721	C=CCOc1cc(ccc1C(=O)NCCN(CC)CC)C(F)(F)F	0.1	0.0
Compound_722	Nc1nc2c(s1)cc(cc2)S(=O)(=O)O	0.98	1.0
Compound_723	OC(=O)c1[nH]n(c(=O)c1)c1ccc(cc1)S(=O)(=O)O	0.06	0.0
Compound_724	OCCS(=O)(=O)c1ccc(cc1)N1N=C(CC1=O)C	0.07	0.0
Compound_725	Clc1cc(Cl)c(c(c1)c1cc(Cl)cc(c1O)Cl)O	0.99	1.0
Compound_726	CCOC(=O)c1ccccc1NC(=O)c1cc(cc(c1O)C(C)C)C(C)C	0.4	0.0
Compound_727	O=C1OCCOC(=O)CC1	0.94	1.0
Compound_728	CCCNC(C)C	0.51	1.0
Compound_729	CC1(C)CC(C)(C)CC(C1)(C)N	0.15	0.0
Compound_730	CCCC/C=C/CCC	0.82	1.0
Compound_731	CC(=O)Nc1c(C)cccc1C	0.76	1.0
Compound_732	CC(=O)Nc1ccc(c(c1)C)C	0.88	1.0
Compound_733	CC(C(=O)O)NC(=O)c1ccccc1	0.07	0.0
Compound_734	Oc1ccc(cc1Br)C(C)(C)C	0.99	1.0
Compound_735	Clc1ccc2c(c1)cc(cc2)Cl	0.99	1.0
Compound_736	BrCc1c(C)c(CBr)c(c(c1C)CBr)C	0.81	1.0
Compound_737	C=CC(=O)NCOCCOCNC(=O)C=C	0.69	1.0
Compound_738	S[C@@H]1CN[C@@H](C1)C(=O)Nc1cccc(c1)C(=O)O	0.02	0.0
Compound_739	CCOC(=O)c1c(C)c[nH]c1C	0.39	0.0
Compound_740	CCOC(=O)c1c(C)[nH]c(c1C)C=O	0.18	0.0
Compound_741	COc1ccc(cc1Br)C	0.99	1.0
Compound_742	OC(c1c(C)cccc1C)c1c(C)cccc1C	0.99	1.0
Compound_743	CC(=O)OCC(OC(=O)C)(C)C	0.9	1.0
Compound_744	N#CC1(CCCCC1)c1ccccc1	0.96	1.0
Compound_745	Nc1ccc2c(c1)OCCO2	0.8	1.0
Compound_746	O=C(Nc1cccc(c1)O)CC(=O)C	0.53	1.0
Compound_747	Cc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)N(=O)=O)Cc1ccccc1	0.72	1.0
Compound_748	CCOc1ccc(cc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)N	0.26	0.0
Compound_749	CCCCCCCC(=O)CCCCC	0.96	1.0
Compound_750	NCCNCCNCCNCc1ccccc1	0.05	0.0
Compound_751	N#CCCN(c1ccccc1)CCOC(=O)C	0.38	0.0
Compound_752	Brc1cocc1	1.0	1.0
Compound_753	O=NN(c1ccc(cc1)C(c1ccccc1)(C)C)c1ccc(cc1)C(c1ccccc1)(C)C	0.91	1.0
Compound_754	COC(=O)CCCN1CCCC1	0.19	0.0
Compound_755	O=Cc1ccc(cc1)OCC(=O)[O-]	0.3	0.0
Compound_756	O=Cc1c(C)nn(c1C)c1ccccc1	0.48	0.0
Compound_757	ClCCN1CCCCCC1	0.2	0.0
Compound_758	CC(=O)S[C@@H]1CC2=CC(=O)C[C@@H]([C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]([C@]1(CC2)C)(C)O)C)SC(=O)C	0.39	0.0
Compound_759	OC(=O)C1(N)CC1	0.01	0.0
Compound_760	CC(=N)NO	0.21	0.0
Compound_761	COc1ccc(cc1C(=O)O)C(=O)O	0.35	0.0
Compound_762	O=CC1CCN(CC1)Cc1ccccc1	0.03	0.0
Compound_763	ClCCOC(=O)C=C	0.97	1.0
Compound_764	OC(=O)Cc1cccc(c1)C(=O)c1ccccc1	0.59	1.0
Compound_765	BrCc1cccc(c1)C(=O)c1ccccc1	0.88	1.0
Compound_766	COc1c(cccc1C(=O)c1ccccc1)CC(=O)O	0.34	0.0
Compound_767	N#CCc1cccc(c1OC)C(=O)c1ccccc1	0.97	1.0
Compound_768	COCc1ccc(cc1)C(=O)C	0.98	1.0
Compound_769	COC1(OC)C(=C(C(=C1Cl)Cl)Cl)Cl	0.84	1.0
Compound_770	c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)ccc1c3cccc1	1.0	1.0
Compound_771	COC(=O)c1ccccc1NCC(=O)c1ccccc1	0.06	0.0
Compound_772	CCCCCCOS(=O)(=O)[O-]	0.8	1.0
Compound_773	OC(=O)c1cc2ccccc2c(c1O)Br	0.95	1.0
Compound_774	O=C(c1cc2ccccc2cc1O)Nc1ccc(cc1)N(=O)=O	0.72	1.0
Compound_775	Cc1nc(=O)c(c([nH]1)N)N=O	0.04	0.0
Compound_776	OCC(CCl)(CCl)CO	0.42	0.0
Compound_777	C=CC(=O)NC(C)C	0.96	1.0
Compound_778	CN(CC(C(=O)C)C)C	0.02	0.0
Compound_779	CCCCCC/C=C/CO	0.96	1.0
Compound_780	O=C(c1ccccc1)Oc1cc(C)c(c2c1cccc2)OC(=O)c1ccccc1	0.99	1.0
Compound_781	ONC1CCCCC1	0.59	1.0
Compound_782	C1CCC(CC1)N=Cc1ccccc1	0.53	1.0
Compound_783	CCC(=C)Cl	0.95	1.0
Compound_784	COc1ccc(cc1N(=O)=O)S(=O)(=O)Cl	0.94	1.0
Compound_785	ClC(=O)CBr	0.95	1.0
Compound_786	ClCOC(=O)Cl	0.99	1.0
Compound_787	CC(CC(=C)C)C	0.75	1.0
Compound_788	S=C=Nc1c(Cl)cc(cc1Cl)Cl	0.68	1.0
Compound_789	Nc1c(Cl)cc(cc1Cl)S(=O)(=O)N	0.36	0.0
Compound_790	Clc1nc2ccccc2nc1Cl	0.99	1.0
Compound_791	Cc1cc(cc(c1O)O)C(C)(C)C	1.0	1.0
Compound_792	Cc1ccc(c(c1O)O)C(C)(C)C	0.99	1.0
Compound_793	Cc1cc(O)c(c(c1)C(CC(C)(C)C)(C)C)O	0.93	1.0
Compound_794	O=N(=O)c1cc(cc(c1Cl)N(=O)=O)C(C)(C)C	0.95	1.0
Compound_795	Clc1cc(N(=O)=O)c(c(c1)N(=O)=O)Cl	0.84	1.0
Compound_796	S=C(Nc1ccccc1)NCC(=O)O	0.01	0.0
Compound_797	CC(c1cc(C(C)C)c(c(c1)C(=O)[O-])O)C	0.1	0.0
Compound_798	N#CCCC(c1ccccc1)c1ccccc1	0.97	1.0
Compound_799	OC(=O)c1ccc(cc1)Oc1ccccc1	0.94	1.0
Compound_800	OC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)O	0.77	1.0
Compound_801	CCN(c1ccc(cc1)c1oc(nc1c1ccccc1Cl)C=C)CC	0.89	1.0
Compound_802	CCN(c1ccc(cc1)N(=O)=O)CC	0.89	1.0
Compound_803	Cc1ccc(c2c1CCC2)Cl	0.86	1.0
Compound_804	CNc1cccc2c1cccc2	0.99	1.0
Compound_805	CCCCOCC(COCCCC)O	0.96	1.0
Compound_806	CCCCCCCOC(=O)CC	0.95	1.0
Compound_807	CCOC(=O)CNc1ccccc1	0.6	1.0
Compound_808	CCOC(=O)C#Cc1ccccc1	0.95	1.0
Compound_809	Nc1cccc2c1CCCC2	0.44	0.0
Compound_810	Nc1ccc2c(c1)CCCC2	0.86	1.0
Compound_811	C=CCCCc1nc(N)nc(n1)N	0.82	1.0
Compound_812	CCCc1nc(cc(n1)C)N(CCO)CCO	0.05	0.0
Compound_813	C=CCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.08	0.0
Compound_814	OCCNS(=O)(=O)c1cccc(c1)N(=O)=O	0.05	0.0
Compound_815	CCC(=O)Nc1cccc(c1)N(CC)CC	0.25	0.0
Compound_816	c1ccc(cc1)Sc1ccc2c(n1)cccc2	0.99	1.0
Compound_817	Brc1ccc2c(c1)CCCN2C(=O)C	0.26	0.0
Compound_818	BrCC#CCBr	0.68	1.0
Compound_819	Oc1ccc(c(c1)C)C(C)(C)C	1.0	1.0
Compound_820	CCc1ccc(c(c1)C)O	0.92	1.0
Compound_821	O=C(c1ccc(cc1)Cl)c1ccc(cc1)C(=O)c1ccc(cc1)Cl	0.98	1.0
Compound_822	Oc1ccc(cc1C)C(CC(C)(C)C)(C)C	0.99	1.0
Compound_823	CN1CCC(CC1)OC(=O)C(Oc1ccc(cc1)Cl)Oc1ccc(cc1)Cl	0.04	0.0
Compound_824	COC(=O)c1cccc(c1N)C	0.7	1.0
Compound_825	CC(C1CCC2(CC1)OCCO2)(C)C	0.29	0.0
Compound_826	N#CCCN(c1cccc(c1)C)CCN1C(=O)CCC1=O	0.01	0.0
Compound_827	Oc1ccc(cc1)c1ccc(cc1)C(C)C	0.99	1.0
Compound_828	CCOc1ccc2c(c1C(=O)[O-])cccc2	0.85	1.0
Compound_829	CC(CCCc1ccncc1)C	0.31	0.0
Compound_830	O=C1NC(C(=O)O1)C	0.02	0.0
Compound_831	Cc1ccc(cc1)S(=O)(=O)SCCSS(=O)(=O)c1ccc(cc1)C	0.81	1.0
Compound_832	c1ccc(cc1)C1Cc2c(C1)cccc2	0.98	1.0
Compound_833	CN1CCC(CC1)Nc1ccccc1	0.03	0.0
Compound_834	BrCC(C(=O)OC)CBr	0.97	1.0
Compound_835	O=C1OCC(=C1)Nc1ccccc1	0.25	0.0
Compound_836	O=C1NC(=O)NC(=O)C1c1ccccc1	0.08	0.0
Compound_837	BrCC(=O)c1cccc(c1)N(=O)=O	0.95	1.0
Compound_838	O=N(=O)c1cnc(c(c1)C)Cl	0.75	1.0
Compound_839	CN(c1ccc(cc1)NC(=S)N)C	0.77	1.0
Compound_840	CCOC(=O)C(=C)c1ccccc1	0.98	1.0
Compound_841	COC(=O)c1sccc1N	0.34	0.0
Compound_842	CC(=O)Nc1cccc2c1cccc2O	0.96	1.0
Compound_843	O=C(c1ccccc1C)OOC(C)(C)C	0.84	1.0
Compound_844	NNC(=S)NN	0.45	0.0
Compound_845	CCOC(=O)CC(=O)N(c1cc(Cl)ccc1N(=O)=O)c1ccccc1	0.84	1.0
Compound_846	CC(=C1C(=O)OC(OC1=O)(C)C)C	0.39	0.0
Compound_847	Cc1cc(C)[nH]c(=S)n1	0.39	0.0
Compound_848	COc1ccc2c3c1c(OC)ccc3c(=O)n(c2=O)C	0.42	0.0
Compound_849	CCOc1ccc2c3c1c(OCC)ccc3c(=O)n(c2=O)C	0.44	0.0
Compound_850	O=Cc1cc(C)c(c(c1)C)O	0.98	1.0
Compound_851	Clc1ccc(c(c1)N)OS(=O)(=O)O	0.51	1.0
Compound_852	Cc1c(C)ccnc1C	0.9	1.0
Compound_853	Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl	1.0	1.0
Compound_854	CC(c1cc(cc(c1C(=O)C)C(C)C)C(C)C)C	0.99	1.0
Compound_855	CNc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.99	1.0
Compound_856	OCc1ccn(=O)cc1	0.37	0.0
Compound_857	CCCCCC(=O)CC(=O)OC	0.55	1.0
Compound_858	CCCCCCCC(=O)CC(=O)OC	0.55	1.0
Compound_859	CCCCCCCCCCCC(=O)CC(=O)OC	0.55	1.0
Compound_860	CCCCCCCCCCCCCCCCCCCC1CCCCC1	0.97	1.0
Compound_861	CCCP(CCC)CCC	0.91	1.0
Compound_862	COC(c1ccccc1)(c1ccccc1)OC	0.98	1.0
Compound_863	C=C/C=C/C=C	1.0	1.0
Compound_864	O=C1CCC=C1C1CCCC1	0.9	1.0
Compound_865	Cc1ccc(c(c1)O)S(=O)(=O)O	0.16	0.0
Compound_866	CNC(=O)C[NH3+]	0.08	0.0
Compound_867	Clc1cc(ccc1C)NC(=O)c1snnc1C	0.72	1.0
Compound_868	CC(=O)CCCc1ccccc1	0.7	1.0
Compound_869	CC(c1cc2c(cc1C(=O)C)CCCC2(C)C)C	0.99	1.0
Compound_870	CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2OC(=O)CC)OC(=O)CC)C	0.94	1.0
Compound_871	N#CCc1ccccc1C	0.72	1.0
Compound_872	Nc1nc(=O)c2c([nH]1)nccn2	0.04	0.0
Compound_873	COc1cc(C)c(c(c1OC)OC)C=O	0.87	1.0
Compound_874	CCC1(CC)C(=O)NC(=O)N(C1=O)C1CCCCC1	0.01	0.0
Compound_875	N#CCCOCCN(C)C	0.76	1.0
Compound_876	N#CCCOCCOCCOCCC#N	0.71	1.0
Compound_877	CCCC1CCNCC1	0.62	1.0
Compound_878	COC=C(C(=O)OC)C(=O)OC	0.76	1.0
Compound_879	CC(OC(=O)Nc1ccc(cc1)Cl)C	0.98	1.0
Compound_880	Nc1c(Br)cnc(=O)[nH]1	0.02	0.0
Compound_881	OC(=O)c1cc(C(=O)O)c(cc1S(=O)(=O)O)S(=O)(=O)O	0.31	0.0
Compound_882	CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC	0.95	1.0
Compound_883	CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	0.95	1.0
Compound_884	CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC	0.95	1.0
Compound_885	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC	0.95	1.0
Compound_886	CCCCCCCCC(=C)C=O	0.96	1.0
Compound_887	Cc1cc2C=CCc2cc1C	0.79	1.0
Compound_888	Cc1cc(C)c2c(c1)CC=C2	0.91	1.0
Compound_889	CCCCCCCCC#N	0.93	1.0
Compound_890	CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC	0.95	1.0
Compound_891	CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC	0.95	1.0
Compound_892	Cc1c(C)c(C(=O)O)c(c(c1C)C)C	0.6	1.0
Compound_893	OC(=O)c1ccccc1Oc1ccccc1	0.75	1.0
Compound_894	N#CCCCOc1ccccc1	0.97	1.0
Compound_895	ClCCOCCOc1ccccc1	0.93	1.0
Compound_896	O=C=Nc1ccc2c(c1)cccc2	0.73	1.0
Compound_897	Nc1ccc(c2c1cccc2)N	1.0	1.0
Compound_898	O=C(c1cccc(c1)N(=O)=O)c1ccccc1	1.0	1.0
Compound_899	CCCCCCCCCCSC	0.97	1.0
Compound_900	Cc1ccc2c(c1)c(C)cc(n2)C	0.98	1.0
Compound_901	Cc1cc(C)c2c(c1)ccc(n2)C	0.98	1.0
Compound_902	CCCCCCCCCC#C	0.99	1.0
Compound_903	CCCCCCCCCCC#N	0.93	1.0
Compound_904	CN(c1cccc(c1)N(C)C)C	0.65	1.0
Compound_905	Clc1c(SSc2c(Cl)c(Cl)c(c(c2Cl)Cl)Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.95	1.0
Compound_906	c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1	1.0	1.0
Compound_907	N#Cc1cc(C)cc(c1)C	0.98	1.0
Compound_908	COC(=O)Cc1ccccc1O	0.94	1.0
Compound_909	NC(=O)Cc1ccccc1O	0.19	0.0
Compound_910	Cc1cc2c(cc1C)cccc2C	0.99	1.0
Compound_911	OC(=O)COc1ccc(cc1)OCC(=O)O	0.77	1.0
Compound_912	COc1ccc2c(c1N)cccc2	0.99	1.0
Compound_913	OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OC(CNC(=O)CC[C@@]1(C)/C/2=C(\C)/C3=NC(=CC4=N/C(=C(\C5=N[C@](C(C1CC(=O)N)[N-2]2)(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)/C)/[C@@]([C@@H]4CCC(=O)N)(C)CC(=O)N)C(C3CCC(=O)N)(C)C)C)[O-])O)n1cnc2c1cc(C)c(c2)C	0.02	0.0
Compound_914	COC(=O)c1cc(O)ccc1C(=O)OC	0.94	1.0
Compound_915	COc1c(ccc(c1OC)OC)CC(=O)[O-]	0.05	0.0
Compound_916	N#[N+]c1ccc(cc1)N1CCOCC1	0.56	1.0
Compound_917	CCOC(=O)OC(=O)c1cccc(c1)C(=O)OC(=O)OCC	0.92	1.0
Compound_918	Cc1cc(C)c2c(c1)C=CC2	0.93	1.0
Compound_919	Cc1ccc(c(c1)O)[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C	0.53	1.0
Compound_920	Clc1ccc(cc1)c1ccc(cc1)COC(C(=O)O)(C)C	0.48	0.0
Compound_921	CC(COC(C(=O)c1ccccc1)c1ccccc1)C	0.93	1.0
Compound_922	CCC(=O)OC1CCCC1	0.98	1.0
Compound_923	CNS(=O)(=O)NC	0.14	0.0
Compound_924	OCCCC(=C)C	0.51	1.0
Compound_925	CCOC(=O)N1C(=O)c2c(C1=O)cccc2	0.3	0.0
Compound_926	C1NC(=S)N=N1	0.74	1.0
Compound_927	COc1ccc(cc1)CCOC(=O)C	0.94	1.0
Compound_928	Clc1cc(Cl)c(cc1Oc1ccc(cc1)N(=O)=O)Cl	1.0	1.0
Compound_929	Nc1nc(CCC2OCC3(CO2)COC(OC3)CCc2nc(N)nc(n2)N)nc(n1)N	0.14	0.0
Compound_930	CCOC(=O)C(C(=O)OCC)CC=C(C)C	0.53	1.0
Compound_931	CN(C(=O)C(C(=O)C)(Cl)Cl)C	0.93	1.0
Compound_932	Clc1ccc(c(c1)N(=O)=O)Oc1ccccc1Cl	0.97	1.0
Compound_933	Clc1ccc(cc1)Oc1ccc(cc1Cl)N(=O)=O	0.99	1.0
Compound_934	OCCc1ccc(cc1)OCC	0.95	1.0
Compound_935	ClCCN(c1cccc(c1)C)CC	0.95	1.0
Compound_936	C=Cc1ccccc1CCl	0.98	1.0
Compound_937	ClC(=C(C(=O)[O-])Cl)Cl	0.85	1.0
Compound_938	O=C(c1ccc(cc1)C(=O)NCC(=O)O)NCC(=O)O	0.01	0.0
Compound_939	CCCC(=O)c1c[nH]c2c1cccc2	0.86	1.0
Compound_940	CCC(=O)c1c[nH]c2c1cccc2	0.65	1.0
Compound_941	c1ccc2c(c1)Sc1c(N2)c2ccccc2cc1	0.68	1.0
Compound_942	C=CCCCCCCCCCSC(=N)N	0.33	0.0
Compound_943	OCCN(c1cc(ccc1OC)NC(=O)C)CCC#N	0.02	0.0
Compound_944	ClC(C(=O)C(C)(C)C)Cl	0.94	1.0
Compound_945	CCC#CCCl	0.96	1.0
Compound_946	Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C1CC2CC1C=C2	0.01	0.0
Compound_947	N#Cc1cc(cc(c1N)N(=O)=O)N(=O)=O	0.84	1.0
Compound_948	CC1=CC(=NNc2ccc(cc2N(=O)=O)Cl)C(=O)C(=C1)C(C)(C)C	0.3	0.0
Compound_949	CC(=O)Oc1cccc(c1C)C	0.94	1.0
Compound_950	CC(=O)Oc1ccc(c(c1)C)C	0.95	1.0
Compound_951	Cc1cccc(c1)C1=CCCCC1	0.85	1.0
Compound_952	Cc1ccccc1C1=CCCCC1	0.63	1.0
Compound_953	COC(=O)c1cc(ccc1I)OC(=O)C	0.93	1.0
Compound_954	CCOC1=CC(=O)CC1	0.95	1.0
Compound_955	CCCCc1ccc(nc1)C(=O)N	0.17	0.0
Compound_956	COC(=O)c1cc(cc(c1O)N(=O)=O)N(=O)=O	0.87	1.0
Compound_957	O=C(C1CCCCC1)OC(=O)C1CCCCC1	0.91	1.0
Compound_958	NC(=O)NS(=O)(=O)c1ccc(cc1)Cl	0.11	0.0
Compound_959	O=C(c1ccccc1)c1ccc(cc1)C(C)(C)C	1.0	1.0
Compound_960	CC(COC(=O)CCSCCC(=O)OCC(C)C)C	0.91	1.0
Compound_961	OC(=O)CCCCc1ccccc1	0.08	0.0
Compound_962	CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCC	0.83	1.0
Compound_963	CCCCCOC(=O)c1ccccc1OC	0.93	1.0
Compound_964	Clc1ccc(cc1)C(=O)C(=O)c1ccccc1	0.87	1.0
Compound_965	O=C(N1CC1)NCCCCCCNC(=O)N1CC1	0.05	0.0
Compound_966	CC(=O)c1cc2c(s1)cccc2	0.97	1.0
Compound_967	Brc1cccc(c1)C(=O)N	0.87	1.0
Compound_968	N#CCC1=CCCC1	0.87	1.0
Compound_969	O=C(C1CCCCC1)OCCOC(=O)C1CCCCC1	0.94	1.0
Compound_970	OCCOCCOC(=O)C1CCCCC1	0.91	1.0
Compound_971	N#CCS(=O)(=O)C	0.64	1.0
Compound_972	Clc1ccc(c(c1)Cl)C(=O)C(Cl)Cl	0.99	1.0
Compound_973	Cc1ccc2c(c1)n(C(C)C)c(=O)nc2c1ccccc1	0.09	0.0
Compound_974	COc1c(Cl)cc(cc1C(=O)O)Cl	0.94	1.0
Compound_975	CCOC(=O)c1cc(OC)ccc1O	0.89	1.0
Compound_976	CC(=O)OON(=O)=O	0.75	1.0
Compound_977	CC(=O)OCCOCCOCCOCCOC(=O)C	0.91	1.0
Compound_978	CC(=O)OCCOCCOCCOCCOCCOC(=O)C	0.91	1.0
Compound_979	CC1=C(C)SCCS1	0.39	0.0
Compound_980	ClC(c1ccncc1)(Cl)Cl	0.93	1.0
Compound_981	Cc1cc(Br)c(c(c1C)Br)O	0.99	1.0
Compound_982	COC(=O)c1cc(N)ccc1OC	0.92	1.0
Compound_983	COC(=O)c1ccc(cc1)S(=O)(=O)N	0.18	0.0
Compound_984	BrCCCCCC(=O)Cl	0.94	1.0
Compound_985	CCCCCCCCCCCCCCCCOC(=O)CS	0.96	1.0
Compound_986	CCCSCCO	0.97	1.0
Compound_987	COC(=O)Cn1ccnc1N(=O)=O	0.09	0.0
Compound_988	ClCCCC(=O)N(C)C	0.87	1.0
Compound_989	Clc1cc(cc(c1)Cl)S(=O)(=O)C	0.99	1.0
Compound_990	COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](C(=O)O)N	0.01	0.0
Compound_991	COc1ccc(cc1)N=C=S	0.9	1.0
Compound_992	CC(=CC(=O)OC(C)(C)C)C	0.39	0.0
Compound_993	Oc1ccc(c(c1)O)Cc1ccccc1	0.99	1.0
Compound_994	O=C(OCCOc1ccccc1)OCCOc1ccccc1	0.96	1.0
Compound_995	Nc1ccc(c(c1)C)CCc1ccc(cc1C)N	0.94	1.0
Compound_996	Cc1ccc(cc1)Sc1ccc(cc1)N(=O)=O	0.94	1.0
Compound_997	OCCNC(=O)c1cc(N)cc(c1)C(=O)O	0.01	0.0
Compound_998	ClCCOCCOc1ccccc1OC	0.87	1.0
Compound_999	CC(=O)Nc1cccc2c1/C(=N/Nc1cc(ccc1O)N(=O)=O)/C(=O)C=C2	0.3	0.0
Compound_1000	CCOCC(=O)OCC=C	0.95	1.0