Index	SMILES	Probability	Label
Compound_1	CCOC(=O)C(=O)CC	0.86	1.0
Compound_2	OC1CCC(CC1)NC(=O)c1ccccc1N	0.08	0.0
Compound_3	Nc1ccc2c(n1)nc(cc2)Cl	0.93	1.0
Compound_4	Clc1cc(c(cc1Cl)Cl)S(=O)(=O)Cl	0.99	1.0
Compound_5	CCOC(=O)c1cc(Cl)c(c(c1)Cl)OC	0.97	1.0
Compound_6	N#CSc1ccc(cc1N(=O)=O)N(=O)=O	0.92	1.0
Compound_7	BrCCCCCCCCCCC(=O)Cl	0.99	1.0
Compound_8	CCCCNC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CCC#N	0.2	0.0
Compound_9	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)c1ccccc1	0.87	1.0
Compound_10	O=C1c2cccc(c2C(=O)c2c1c(NC1CCCCC1)ccc2)NC1CCCCC1	0.09	0.0
Compound_11	CCCCCCCCN(CCCCCCCC)CCCC	0.85	1.0
Compound_12	Oc1ccc(cc1C1CCCCC1)C	0.94	1.0
Compound_13	Oc1c(cccc1C)C1CCCC1	0.97	1.0
Compound_14	COC(=O)Cc1ccc(c(c1)OC)OC	0.66	1.0
Compound_15	COC(=O)Cc1ccc(c(c1)OC)O	0.83	1.0
Compound_16	C1COCCS1	0.91	1.0
Compound_17	O=c1[nH]c2c([nH]1)[nH]c(=S)[nH]c2=O	0.05	0.0
Compound_18	CC1=NCCN=C1C	0.03	0.0
Compound_19	CCC1=NCCN=C1C	0.18	0.0
Compound_20	CC1=NCCN=C1CCCC	0.14	0.0
Compound_21	O=c1[nH][nH]c(=O)n1c1ccccc1	0.03	0.0
Compound_22	S=c1nc([nH]c(n1)Nc1ccccc1)Nc1ccccc1	0.15	0.0
Compound_23	COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)O)cccc3S(=O)(=O)O)c(cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)C	0.89	1.0
Compound_24	N#Cc1c(OC)ccc2c1cccc2	0.97	1.0
Compound_25	COC(=O)CSCC(=O)OC	0.76	1.0
Compound_26	ClC(C(=C(Cl)Cl)Cl)Cl	0.97	1.0
Compound_27	CCCCc1c(=O)n(n(c1OC(=O)c1cc(OC)c(c(c1)OC)OC)c1ccccc1)c1ccccc1	0.04	0.0
Compound_28	CC1=CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.09	0.0
Compound_29	COC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl	0.44	0.0
Compound_30	COc1cccc(c1)N1CCNCC1	0.01	0.0
Compound_31	COCCOCC(=O)O	0.78	1.0
Compound_32	COCCOCCOCC(=O)O	0.65	1.0
Compound_33	S=C=Nc1ccccc1C(=O)OC	0.74	1.0
Compound_34	Cc1cccnc1N	0.7	1.0
Compound_35	Nc1ccc(cn1)C	0.82	1.0
Compound_36	Cc1csc(n1)N	0.9	1.0
Compound_37	CSC(C=O)(C)C	0.97	1.0
Compound_38	C#CC(OC(=O)C)(C)C	0.89	1.0
Compound_39	O=C1c2ccc(cc2C(=O)c2c1cc(cc2)N(=O)=O)N(=O)=O	0.99	1.0
Compound_40	O=N(=O)c1ccc2c(c1)C(=O)c1c(C2=O)c(ccc1)N(=O)=O	0.97	1.0
Compound_41	O=N(=O)c1ccc2c(c1)C(=O)c1c(C2=O)cccc1N(=O)=O	0.97	1.0
Compound_42	N#[N+]c1ccc(cc1C)N(=O)=O	0.95	1.0
Compound_43	CCn1c(=O)[nH][nH]c1=O	0.05	0.0
Compound_44	CC(=C)c1ccc(cc1)C(=C)C	0.94	1.0
Compound_45	OCCN1CCN(CC1)CCCS(=O)(=O)O	0.1	0.0
Compound_46	CN(P(=O)(N(C)C)Cl)C	0.96	1.0
Compound_47	CCCCCCCCCCCCC1=NCCN1CCO	0.2	0.0
Compound_48	CCN(CC(=O)O)CC	0.48	0.0
Compound_49	OCCOCC#CCO	0.99	1.0
Compound_50	Nc1ccc(c(c1)N)c1ccccc1	0.98	1.0
Compound_51	CCCCCCCCCCCC(=O)OCCN(CC)CC	0.7	1.0
Compound_52	CCOC(=O)c1cnn(c1N)c1ccccc1	0.07	0.0
Compound_53	CN(C(=O)C(=O)N(C)C)C	0.34	0.0
Compound_54	CN(P(N(C)C)N(C)C)C	0.91	1.0
Compound_55	CN(C(=O)Oc1cccc(c1)N(C)C)C	0.71	1.0
Compound_56	COc1cc(N)ccc1N1CCCC1	0.04	0.0
Compound_57	Nc1ccc(c(c1)C)N1CCCC1	0.34	0.0
Compound_58	CN(C(=NC#N)N)C	0.31	0.0
Compound_59	CCCCOC(=O)CCCCCCC(=O)OCCCC	0.95	1.0
Compound_60	Nc1cccc(c1)NC(=O)c1ccccc1	0.82	1.0
Compound_61	OC(=O)c1cccc(c1O)C(C)(C)C	0.57	1.0
Compound_62	OC(=O)c1cc(ccc1O)C(C)(C)C	0.72	1.0
Compound_63	Cc1cccc2c1cc[nH]2	1.0	1.0
Compound_64	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)NC(=O)CCCCCCCCCCCCCCCCC	0.5	0.0
Compound_65	COc1ccc2c(c1)c1cc3c(C)nccc3c(c1[nH]2)C	0.99	1.0
Compound_66	C1CCc2c(C1)c1CCCCc1c1c2CCCC1	0.94	1.0
Compound_67	Cc1cc(C)c(c(c1)O)C(=O)C	0.99	1.0
Compound_68	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)CCCCCCCCCCCCCCCCC	0.79	1.0
Compound_69	Clc1ccc(cn1)Cl	0.98	1.0
Compound_70	CN(CCSC(=N)N)C	0.1	0.0
Compound_71	OC(=O)CN(Cc1cc(cc(c1O)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)O)CC(=O)O)O)CC(=O)O	0.1	0.0
Compound_72	OCCCCCCCCCCCBr	0.92	1.0
Compound_73	O=C(C(=C)C)Nc1ccccc1	0.9	1.0
Compound_74	Cc1cc(Br)cc(c1)Br	0.99	1.0
Compound_75	CN(c1ccc(cc1)/C=C/c1ccc2c(n1)cccc2)C	0.93	1.0
Compound_76	COc1ccc(c(c1)N)N(=O)=O	0.97	1.0
Compound_77	O=n1cccc2c1cccc2	0.96	1.0
Compound_78	C1CCCSC1	0.85	1.0
Compound_79	NC1=[C+]N(NO1)N1CCOCC1	0.03	0.0
Compound_80	OC(=O)/C=C/c1ccc(cc1)Cl	0.9	1.0
Compound_81	CC1(CCCCC1)c1cc(C)ccc1O	0.69	1.0
Compound_82	CC(Nc1ccc(cc1)N)C	0.96	1.0
Compound_83	CCCCC(=O)OC1(C(=O)C)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)Cl	0.63	1.0
Compound_84	Cc1ccc(cc1)c1oc2c(n1)cc(cc2)C	0.8	1.0
Compound_85	CCNNCC	0.63	1.0
Compound_86	COCCOC(=O)N	0.26	0.0
Compound_87	OC(COCC#C)COCC#C	0.92	1.0
Compound_88	CCCCCCCCN(CCNCCCCCCCC)CCNCCCCCCCC	0.64	1.0
Compound_89	CCOC(=O)CC=C	0.95	1.0
Compound_90	CCOC(=O)C1=CCCCC1	0.96	1.0
Compound_91	OCCOC(=O)C1CCCCC1	0.96	1.0
Compound_92	CC(=O)NCCOC(=O)C	0.17	0.0
Compound_93	CCOC(=O)N=C=S	0.87	1.0
Compound_94	NNS(=O)(=O)c1c(C)cc(cc1C)C	0.43	0.0
Compound_95	C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(/C(=O)O)\C	0.11	0.0
Compound_96	ClCCS(=O)(=O)c1ccc(cc1)Cl	0.94	1.0
Compound_97	CCOC(=O)C(C#N)(CC)CC	0.91	1.0
Compound_98	CCOC(=O)C(C(=O)C)(CC)CC	0.79	1.0
Compound_99	CCOC(=O)C(C(=O)OCC)(C)C	0.69	1.0
Compound_100	CCN(CC(=O)C)CC	0.14	0.0
Compound_101	O=C1C=CC(=O)N1c1ccc(cc1)N=Nc1ccccc1	0.04	0.0
Compound_102	OC(c1ccncc1)(c1ccccc1)c1ccccc1	0.86	1.0
Compound_103	CC(=O)Oc1c2c(cccc2cc2c1c(ccc2)OC(=O)C)OC(=O)C	0.87	1.0
Compound_104	SCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.89	1.0
Compound_105	O=C(c1ccccc1)Cc1ccccn1	0.83	1.0
Compound_106	CCCC#CC(=O)OCC	0.98	1.0
Compound_107	Cc1cc(Cc2cc(C)ccc2O)c(c(c1)Cc1cc(C)ccc1O)O	0.92	1.0
Compound_108	N#Cc1cccc(n1)C	0.96	1.0
Compound_109	N#Cc1ccc(cn1)C	0.93	1.0
Compound_110	CC(c1cc(CSCc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	0.92	1.0
Compound_111	CCOC(=O)C1(CC1)Cc1ccc(cc1)C	0.94	1.0
Compound_112	Cc1ccc(cc1CC#N)C	0.8	1.0
Compound_113	ClCCS(=O)(=O)Cl	0.93	1.0
Compound_114	OC(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C	0.91	1.0
Compound_115	OC(=O)c1ccccc1CCc1cccs1	0.52	1.0
Compound_116	OP(=O)(OCc1ccccc1)OCc1ccccc1	0.77	1.0
Compound_117	ClCc1ccc(o1)C=O	0.93	1.0
Compound_118	Brc1ccc2c(c1)ccc(c2Br)O	0.99	1.0
Compound_119	ClC(=O)c1ccc(cc1)Oc1ccccc1	1.0	1.0
Compound_120	CCCCCCCCc1ccc(cc1)N	0.96	1.0
Compound_121	O=C1C(c2ccc3c(n2)ccc(c3)c2nc3c(s2)c(c(cc3)C)S(=O)(=O)O)C(=O)c2c1cccc2	0.94	1.0
Compound_122	SCC1(CC1)CC(=O)O	0.06	0.0
Compound_123	CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.18	0.0
Compound_124	CC(c1ccc(cc1)c1ccc(cc1)C(C)(C)C)(C)C	0.99	1.0
Compound_125	CCCCCCCCCCCCCC(=O)OCCCCCCCC	0.95	1.0
Compound_126	O=N(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N(=O)=O	0.45	0.0
Compound_127	CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC	0.09	0.0
Compound_128	CC(=O)N1c2ccccc2Sc2c1cccc2	0.7	1.0
Compound_129	CN(c1ccc(cc1)/C=C/c1nc2c(s1)cccc2)C	0.92	1.0
Compound_130	O=N(=O)c1cc(N(=O)=O)c(c(c1N)N(=O)=O)N	0.81	1.0
Compound_131	CC1=CCOCC1	0.82	1.0
Compound_132	OCc1ccc(cc1C)C	0.38	0.0
Compound_133	O=C1C=CC(=O)N1C1CCCCC1	0.03	0.0
Compound_134	O=C1C=CC(=O)N1Cc1ccccc1	0.08	0.0
Compound_135	O=C1C=CC(=O)N1c1ccc(cc1)Cl	0.52	1.0
Compound_136	NC(=O)c1cc(ccc1N)N(=O)=O	0.59	1.0
Compound_137	CCCCC(=C)CC	0.79	1.0
Compound_138	OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O	0.38	0.0
Compound_139	Cn1cnc2c1cccc2	0.36	0.0
Compound_140	CCc1ccc(cc1)C(=O)Cl	0.98	1.0
Compound_141	CCOc1ccc(cc1)C(=O)Cl	0.98	1.0
Compound_142	CCOC(=O)N1CCC(CC1)(O)c1ccccc1	0.06	0.0
Compound_143	ClCCCS(=O)(=O)Cl	0.92	1.0
Compound_144	O=S1(=O)CCCCO1	0.86	1.0
Compound_145	ClCCCCS(=O)(=O)Cl	0.94	1.0
Compound_146	O=NN1CCN(CC1)C	0.15	0.0
Compound_147	CCCC(S)(C)C	0.91	1.0
Compound_148	CCCCN(C(=S)SSC(=S)N(CCCC)CCCC)CCCC	0.92	1.0
Compound_149	CCC(C=O)(CO)CC	0.69	1.0
Compound_150	O=C1C=CC(=NNc2ccccc2C(=O)O)C=C1	0.03	0.0
Compound_151	O=c1oc2ccccc2cc1N	0.84	1.0
Compound_152	Clc1ccc(c(c1)N)N(=O)=O	0.9	1.0
Compound_153	CCCCN1CN(CO)C(=O)N(C1)CO	0.07	0.0
Compound_154	CCCCCCCCNS(=O)(=O)c1ccccc1	0.06	0.0
Compound_155	Cc1cc(C)c(c(c1)N(=O)=O)N	0.96	1.0
Compound_156	CCC(c1ccccc1)(C(=O)O)C(=O)O	0.17	0.0
Compound_157	OCCOc1ccc(cc1)N(=O)=O	0.85	1.0
Compound_158	CCCNCCO	0.94	1.0
Compound_159	OCCNC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3	0.0	0.0
Compound_160	CCOC(=O)c1cc2c([nH]1)cc(c(c2)OC)OC	0.41	0.0
Compound_161	CC1(C)CCCC1	0.86	1.0
Compound_162	CCOc1cc(ccc1N)N(=O)=O	0.95	1.0
Compound_163	ClCP(=O)(C)C	0.99	1.0
Compound_164	CCCCCC#CC(OCC)OCC	0.95	1.0
Compound_165	CN(CCSc1cc(Nc2ccccc2)c2c(c1N)C(=O)c1c(C2=O)cccc1)C	0.17	0.0
Compound_166	CCC(CC)(S)C	0.92	1.0
Compound_167	Nc1cc(C)c(c(c1)C)C	0.99	1.0
Compound_168	CCOC(=O)C(=O)c1ccco1	0.69	1.0
Compound_169	OCCOC1CCC(CC1)OCCO	0.95	1.0
Compound_170	Cc1ccc(c2c1CCC2)O	0.97	1.0
Compound_171	CCC#CCBr	0.97	1.0
Compound_172	ClCC(=C)Br	0.98	1.0
Compound_173	CC1=Nc2c(C1(C)C)cccc2	0.75	1.0
Compound_174	N#Cc1cscc1	0.98	1.0
Compound_175	Clp1oc2c(o1)cccc2	0.96	1.0
Compound_176	Oc1cccc2c1CCC2	0.98	1.0
Compound_177	O=Cc1cc(O)c(c(c1)Br)O	0.97	1.0
Compound_178	CN(C(=S)Cl)C	0.94	1.0
Compound_179	CCCCCCCCCC(=O)CCCC(=O)O	0.18	0.0
Compound_180	CCC/C=C/1\CCCC1=O	0.68	1.0
Compound_181	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1cccnc1)C	0.01	0.0
Compound_182	COCCOS(=O)(=O)C	0.63	1.0
Compound_183	ClCc1ccc(cc1)C(=O)O	0.66	1.0
Compound_184	OC(=O)COc1cccc(c1)C	0.93	1.0
Compound_185	CC(=O)Nc1ccc(cc1)Nc1ccc(cc1N(=O)=O)N=Nc1ccc(cc1)N(=O)=O	0.87	1.0
Compound_186	Brc1ccc(c(c1)c1ccccc1)O	1.0	1.0
Compound_187	CCCCCCCCOC(=O)CC(=O)C	0.66	1.0
Compound_188	COc1cccc(c1)N(S(=O)(=O)c1ccc(cc1)C)C	0.98	1.0
Compound_189	COc1cc(N)ccc1C	0.99	1.0
Compound_190	OCC(=O)C1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)OC(=O)C	0.05	0.0
Compound_191	Cc1cc(C)c(c(c1C)Br)C	0.99	1.0
Compound_192	CCN(C(=O)c1ccccc1)c1ccccc1	0.5	0.0
Compound_193	O=C(OC(C)(C)C)NNC(=O)OC(C)(C)C	0.32	0.0
Compound_194	COC(=O)CCc1ccc(c(c1)C)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.62	1.0
Compound_195	OCCOc1ccc(cc1)Nc1cccc2c1C(=O)c1c(C2=O)cccc1Nc1ccc(cc1)OCCO	0.08	0.0
Compound_196	OCCOc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)OCCO	0.08	0.0
Compound_197	BrCCC1CCCCC1	0.88	1.0
Compound_198	COC(=O)c1cc(ccc1O)C(=O)C	0.86	1.0
Compound_199	CCOC=COCC	0.7	1.0
Compound_200	CCCCNC(C)(C)C	0.11	0.0
Compound_201	CCOc1ccc2c(c1)C(C)CC(N2)(C)C	0.71	1.0
Compound_202	ClC(=C)C(=O)N	0.84	1.0
Compound_203	NC(=O)CCNCc1ccccc1	0.05	0.0
Compound_204	CCCC(=O)OC1CCC(CC1)C	0.96	1.0
Compound_205	C=CCOC(=O)C1CCCCC1	0.99	1.0
Compound_206	CCCCOC1=CC(=O)CCC1	0.98	1.0
Compound_207	CCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_208	CCCCOC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(cc1)OCC	0.96	1.0
Compound_209	O(Cc1ccccc1)C[C@H]1OC1	0.96	1.0
Compound_210	O=C(c1ccccc1C(=O)Nc1ccccc1)Nc1ccccc1	0.87	1.0
Compound_211	O=N(=O)c1ccc2c(c1)OCCO2	0.83	1.0
Compound_212	CCCCOCCC[NH3+]	0.62	1.0
Compound_213	c1ccc(cc1)C1=C(C1c1ccccc1)c1ccccc1	0.96	1.0
Compound_214	CCOc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.97	1.0
Compound_215	COc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.98	1.0
Compound_216	CCCCCCCCCCCCCCCCCCN1CCOCC1	0.71	1.0
Compound_217	N#CCc1ccc(cc1)Br	0.96	1.0
Compound_218	OC(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C	0.42	0.0
Compound_219	OC(=O)c1cc(O)c(c(c1)O)Br	0.79	1.0
Compound_220	CCCCCCCCCCCCCCCC[N+](CC(=O)OCC)(C)C	0.31	0.0
Compound_221	C=CC(=O)OCC(N(=O)=O)(N(=O)=O)F	0.86	1.0
Compound_222	CCCCCCCCCCCCCCCCCCOC(=O)CSCc1cc(C)c(c(c1)C)O	0.93	1.0
Compound_223	CCCCCCCCCCOC(=O)CCCCCCCCC	0.95	1.0
Compound_224	COc1cccc(c1N)N(=O)=O	0.97	1.0
Compound_225	O=C1CC(C)(C)C(C(C1)(C)C)C(=O)C	0.98	1.0
Compound_226	OC(=O)[C@@H](N(c1ccc(cc1N(=O)=O)N(=O)=O)c1ccc(cc1N(=O)=O)N(=O)=O)Cc1cnc[nH]1	0.08	0.0
Compound_227	COc1cccc(c1)Oc1ccccc1	0.98	1.0
Compound_228	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)S(=O)(=O)NCCCl)CCO	0.03	0.0
Compound_229	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO	0.09	0.0
Compound_230	O=N(=O)c1cc(ccc1S(=O)(=O)Cl)N(=O)=O	0.92	1.0
Compound_231	Cn1cc(c2c1cccc2)CCc1ccncc1	0.43	0.0
Compound_232	O=C(Nc1ccccn1)CC(=O)C	0.03	0.0
Compound_233	Brc1cc2c(c(c1O)O)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1O)O)Br	0.94	1.0
Compound_234	O=C(OOC(C)(C)C)CCCCCCCC(=O)OOC(C)(C)C	0.79	1.0
Compound_235	COC(=O)Cc1ccccn1	0.09	0.0
Compound_236	NC(=O)c1ccc(c(c1)N(=O)=O)Cl	0.62	1.0
Compound_237	O=Cc1ccc(c(c1)N(=O)=O)Cl	0.7	1.0
Compound_238	CC(=O)C12CC3CC(C2)CC(C1)C3	0.96	1.0
Compound_239	Oc1cc(O)cc(c1N(=O)=O)O	0.94	1.0
Compound_240	Cc1c(C)cnc2c1ccc1c2ncc(c1C)C	0.95	1.0
Compound_241	OC(=O)c1ccccc1Nc1ccccc1C	0.15	0.0
Compound_242	Clc1ccc(c(c1)N(=O)=O)Nc1ccccc1	0.95	1.0
Compound_243	Nc1c(cn[nH]1)C#N	0.46	0.0
Compound_244	CCOC(=O)Oc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N	0.81	1.0
Compound_245	c1ccc(cc1)c1ccnc2c1ccc1c2nccc1c1ccccc1	0.99	1.0
Compound_246	COc1ccc2c(c1)c(c[nH]2)C[NH+](C)C	0.16	0.0
Compound_247	Oc1ccc(c(c1)O)N/N=C/1\C(=O)C=C(c2c1cccc2)S(=O)(=O)O	0.41	0.0
Compound_248	O=N(=O)c1c(C)[nH]c(=O)[nH]c1=O	0.14	0.0
Compound_249	c1ccc(cc1)P(c1ccccc1)CCP(c1ccccc1)c1ccccc1	0.98	1.0
Compound_250	CCOC(c1ccccc1)(OCC)OCC	0.93	1.0
Compound_251	N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_252	NCCNc1ccccc1	0.31	0.0
Compound_253	O=C(C(c1ccccc1)(c1ccccc1)O)OCc1ccccc1	0.9	1.0
Compound_254	CCN(CCNc1ccccc1)CC	0.26	0.0
Compound_255	CCCCCCCCNc1ccc(cc1)OC	0.51	1.0
Compound_256	CC(C1CCCCC1)(O)C	0.39	0.0
Compound_257	OCCN1CCC(CC1)C(=O)O	0.02	0.0
Compound_258	C=CCOc1ccccc1OCC	0.95	1.0
Compound_259	C1CC1Cc1ccccc1	0.84	1.0
Compound_260	Cc1cc(C)c(c(c1)C)C(=O)C	0.98	1.0
Compound_261	ClCc1ccc(cc1)c1ccc(cc1)CCl	0.86	1.0
Compound_262	ClCc1ccc(cc1)c1ccccc1	0.96	1.0
Compound_263	COCCOC(=O)NCO	0.71	1.0
Compound_264	OCCOC(=O)NCO	0.64	1.0
Compound_265	COc1ccc(cc1)Sc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.86	1.0
Compound_266	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=CC(=O)C1	0.04	0.0
Compound_267	Nc1[nH][nH]c(=S)n1	0.77	1.0
Compound_268	OC(=O)c1cscc1Br	0.92	1.0
Compound_269	OCCOCCOCCOC(=O)C=C	0.96	1.0
Compound_270	O=C(N1CCOCC1)CC(=O)C	0.12	0.0
Compound_271	CCN(C(=O)C(C(=O)C)(Cl)Cl)CC	0.85	1.0
Compound_272	BrCCCCCCCCCCCBr	0.93	1.0
Compound_273	n1c[nH]c(c1)CCNc1ncnc2c1[nH]cn2	0.04	0.0
Compound_274	CCOC(=O)C(=O)N(C)C	0.78	1.0
Compound_275	[O-]C(=O)c1ccc2c(c1)cc[nH]2	0.49	0.0
Compound_276	OC(=O)c1cccc2c1[nH]cc2	0.06	0.0
Compound_277	O=C1OCCCCCCOC(=O)c2c1cccc2	0.84	1.0
Compound_278	ClCC(C(Cl)Cl)(Cl)Cl	0.96	1.0
Compound_279	ClCCC(=O)CCl	0.93	1.0
Compound_280	COc1cc(OC)ccc1NC(=O)CC(=O)C	0.53	1.0
Compound_281	COc1cc(OC)c(cc1NC(=O)CC(=O)C)Cl	0.74	1.0
Compound_282	CC(N(C(C)C)CCOC(=O)C(=C)C)C	0.22	0.0
Compound_283	CCCCC(=O)c1ccc(cc1)OC	0.97	1.0
Compound_284	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C	0.08	0.0
Compound_285	COc1ccc(cc1)C1(CC1)C#N	0.98	1.0
Compound_286	COc1ccc(cc1)C1(CC1)C(=O)O	0.72	1.0
Compound_287	CCCCCCCCOCCC#N	0.98	1.0
Compound_288	CCCCCCCCCCOCCC#N	0.98	1.0
Compound_289	N#CCCOC1CCCCC1	0.92	1.0
Compound_290	CCCOCCCN	0.91	1.0
Compound_291	CCCCCCOCCCN	0.95	1.0
Compound_292	N#CCNc1ccc(cc1)C	0.83	1.0
Compound_293	NNc1ccccc1Br	0.98	1.0
Compound_294	Clc1ccc2c(c1)[nH]c(c2)C(=O)O	0.75	1.0
Compound_295	NNC(=O)c1cccc(c1)Cl	0.98	1.0
Compound_296	CCCCCCCCCCCCCCCc1cc(O)cc(c1C)O	0.89	1.0
Compound_297	CC1=C(C)CCCC1	0.86	1.0
Compound_298	CCCCCCCC(=O)c1ccccc1	0.87	1.0
Compound_299	CCCCCCCCCCCC(=O)c1ccccc1	0.87	1.0
Compound_300	CCCC(C(C)C)(C)C	0.95	1.0
Compound_301	CCC(CC(C)C)(C)C	0.98	1.0
Compound_302	CCC(C(C)(C)C)CC	0.97	1.0
Compound_303	CCCC(CCC)N	0.71	1.0
Compound_304	N#CCCCCCCCC#N	0.93	1.0
Compound_305	O=Nc1ccc(cc1O)N(C)C	0.68	1.0
Compound_306	CC(=O)Nc1ccc(cc1)SSc1ccc(cc1)NC(=O)C	0.87	1.0
Compound_307	CCOc1ccc(cc1)C(=O)C	0.98	1.0
Compound_308	CCCCCCCCCCCC(=O)OC(CO)CO	0.83	1.0
Compound_309	CCCC1CCCCC1	0.96	1.0
Compound_310	CCCCC1CCCCC1	0.94	1.0
Compound_311	CC(CC1CCCCC1)C	0.89	1.0
Compound_312	Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C	1.0	1.0
Compound_313	SCC(C)(C)C	0.93	1.0
Compound_314	OB(c1ccc(cc1)Cl)O	0.9	1.0
Compound_315	COC(=O)c1ccc(cc1)C(=O)O	0.57	1.0
Compound_316	CCN(c1ccc(cc1)c1nnc(o1)c1ccc(cc1)N(CC)CC)CC	0.29	0.0
Compound_317	CCCCOC(=O)CNC(=O)n1c(N=N#N)nc2c1cccc2	0.02	0.0
Compound_318	CCCCCCCCC(=O)OC(=O)CCCCCCCC	0.67	1.0
Compound_319	COC1=CC(=O)CCC1	0.73	1.0
Compound_320	Nc1nc(C)c2c(n1)nc[nH]2	0.75	1.0
Compound_321	CC(=O)OC(=C)C(=C)C	0.85	1.0
Compound_322	NC(=O)C1=Cc2c(C1)cccc2	0.14	0.0
Compound_323	OC1(CCNCC1)c1cccc(c1)C(F)(F)F	0.02	0.0
Compound_324	O=C(c1cccnc1)OC(=O)c1cccnc1	0.1	0.0
Compound_325	O=C(c1ccccn1)OC(=O)c1ccccn1	0.32	0.0
Compound_326	C=CCOCCOC(=O)C(=C)C	0.85	1.0
Compound_327	COc1cccs1	0.93	1.0
Compound_328	CCCCCCCCCC(CCCCCCCCC)O	0.93	1.0
Compound_329	c1ccc(cc1)c1nc2ccccc2nc1c1ccccc1	0.97	1.0
Compound_330	COC(=O)c1c(O)cc(cc1O)C	0.94	1.0
Compound_331	COc1cc(cc(c1C(=O)O)OC)C(=O)O	0.26	0.0
Compound_332	CN(C=C(C#N)C#N)C	0.47	0.0
Compound_333	SCC(=O)OC1CCCCC1	0.97	1.0
Compound_334	O=c1[nH]cccc1O	0.92	1.0
Compound_335	C=CC(=O)OC1CCCC1	1.0	1.0
Compound_336	O=C(C(=C)C)OC1CCCC1	0.96	1.0
Compound_337	CCCCCCCCCCCCCCCCN(C(=O)c1ccc2c(c1O)cccc2)c1cc(cc(c1)C(=O)O)C(=O)O	0.1	0.0
Compound_338	Ic1ccc(c(c1)O)C(=O)O	0.83	1.0
Compound_339	COc1ccc(cc1O)N	0.92	1.0
Compound_340	ONC(=O)C(=O)NO	0.07	0.0
Compound_341	CCc1ccc(cc1O)C	0.96	1.0
Compound_342	CCc1ccc(c(c1)O)C	0.98	1.0
Compound_343	CC(c1cc(C(C)C)c(c(c1)C(=O)Oc1ccccc1)O)C	0.94	1.0
Compound_344	ClC(=O)c1c(C)onc1c1ccccc1	0.84	1.0
Compound_345	Clc1ccc2c(c1)[nH]nc2N	0.71	1.0
Compound_346	O=C1OC(c2c1cccc2)(C)C	0.98	1.0
Compound_347	OC1c2ccccc2c2c1cccc2	0.99	1.0
Compound_348	C(CC1CCNCC1)CC1CCNCC1	0.06	0.0
Compound_349	N#Cc1cc(I)c(c(c1)I)OC(=O)C	0.94	1.0
Compound_350	OCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.73	1.0
Compound_351	CN(C(=S)Sc1ccc(cc1)N(=O)=O)C	0.95	1.0
Compound_352	O=N(=O)c1ccc(o1)/C=N/NC(=O)c1cc(cc(c1O)N(=O)=O)N(=O)=O	0.04	0.0
Compound_353	C#CC1(O)CC[C@@H]2C1(C)CC[C@H]1C2CC=C2C1CCCC2	0.1	0.0
Compound_354	CCCCC#CC(=O)OCC	0.98	1.0
Compound_355	CCCCCCCOC(=O)/C=C/C	0.94	1.0
Compound_356	N#Cc1c(OC)cccc1OC	0.87	1.0
Compound_357	CCC(=O)Nc1ccc(cc1)O	0.47	0.0
Compound_358	NC(=O)NS(=O)(=O)c1ccc(cc1)C	0.1	0.0
Compound_359	ClC(C(=O)C)C(=O)C	0.96	1.0
Compound_360	BrCC(=O)Nc1ccc(cc1C(=O)c1ccccn1)Br	0.11	0.0
Compound_361	O=N(=O)c1cc(C)c(c(c1)C)N	0.98	1.0
Compound_362	ClC(=O)Oc1cc(Cl)c(cc1Cl)Cl	0.97	1.0
Compound_363	O=N(=O)c1ccccc1S(=O)(=O)Cl	0.91	1.0
Compound_364	CCCCCCCCCCCCCCCC(=O)OCCCCCCCC	0.95	1.0
Compound_365	CCC(=O)c1ccc(cc1)NC(=O)C	0.85	1.0
Compound_366	CNCCCNCCCN	0.56	1.0
Compound_367	O=N(=O)c1ccccc1CCc1ccccc1N(=O)=O	0.97	1.0
Compound_368	NCc1c(Cl)c(CN)c(c(c1Cl)Cl)Cl	0.34	0.0
Compound_369	CCC1=NCCS1	0.28	0.0
Compound_370	O=c1ccc(=O)n([nH]1)c1ccccc1	0.08	0.0
Compound_371	O=c1[nH]n(c2ccccc2)c(=O)cc1Cl	0.12	0.0
Compound_372	Brc1cnn(c(=O)c1Cl)c1ccccc1	0.16	0.0
Compound_373	S=C1NNC(C(=O)N1)(C)C	0.2	0.0
Compound_374	OCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1	0.98	1.0
Compound_375	ClCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1	0.98	1.0
Compound_376	Clc1nc(Cl)nc(n1)c1ccccc1	0.95	1.0
Compound_377	OCCOC(=O)CCCCC(=O)OCCO	0.85	1.0
Compound_378	OCc1cccc(c1)OCc1ccccc1	0.97	1.0
Compound_379	O=Cc1cccc(c1)OCc1ccccc1	1.0	1.0
Compound_380	CCCCC1(CCCC)C(=O)NC(=O)NC1=O	0.04	0.0
Compound_381	BrC(S(=O)(=O)c1ccccc1)(Br)Br	0.98	1.0
Compound_382	OCc1cc(Cl)cc(c1O)CO	0.41	0.0
Compound_383	CCOc1ccc(cc1N)NC(=O)C	0.04	0.0
Compound_384	CCCC(=O)c1c(C)cc(cc1C)C(C)(C)C	0.95	1.0
Compound_385	[O-]S(=O)(=O)c1ccc(cc1)N=Nc1ccc(cc1)Nc1ccccc1	0.98	1.0
Compound_386	CC(=O)c1cc(Cl)c(c(c1)Cl)O	0.99	1.0
Compound_387	CCCCOC(=O)CN=C=O	0.41	0.0
Compound_388	O=C1C=CC(=O)N1c1ccc(cc1)C(=O)O	0.1	0.0
Compound_389	O=C1C=CC(=O)N1c1cccc(c1)C(=O)O	0.12	0.0
Compound_390	Cc1cc(C)cc(c1)c1ccccc1	0.97	1.0
Compound_391	Cc1cc2c(c3c1cccc3)ccc1c2cccc1	1.0	1.0
Compound_392	Cc1ccc2c(c1)occ2	0.98	1.0
Compound_393	Cc1cccc2c1occ2	0.98	1.0
Compound_394	COc1cc(C)ccc1C	0.83	1.0
Compound_395	Cc1ccc(cc1)Oc1ccccc1	0.98	1.0
Compound_396	CCCCCCCCc1cc(O)ccc1O	0.76	1.0
Compound_397	CCCCCCCCCCCCCCCCCCc1cc(O)ccc1O	0.76	1.0
Compound_398	CCCCOCC(C)C	0.95	1.0
Compound_399	Clc1ccccc1c1nc(c([nH]1)c1ccccc1)c1ccccc1	0.92	1.0
Compound_400	O=N(=O)c1cc(cc(c1NN(c1ccccc1)c1ccccc1)N(=O)=O)N(=O)=O	0.95	1.0
Compound_401	O=P(OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1	0.98	1.0
Compound_402	O=C1CC(=C2C(=O)c3c(C2=O)cccc3)c2c1cccc2	0.98	1.0
Compound_403	C/C(=C\C)/CCO	0.74	1.0
Compound_404	C=CC(=O)Nc1ccc(cc1)C(=O)N	0.83	1.0
Compound_405	OCCNCC(C)C	0.88	1.0
Compound_406	CCOC(=O)CC(=O)C(C)(C)C	0.67	1.0
Compound_407	O=Cc1cccc(c1)N	0.99	1.0
Compound_408	Oc1ccc2c(c1Sc1c(O)ccc3c1cccc3)cccc2	0.98	1.0
Compound_409	COc1cccc2c1OCCO2	0.95	1.0
Compound_410	ClC(=O)c1ccc(cc1)C(C)(C)C	0.98	1.0
Compound_411	ClC(=O)c1ccc(cc1)I	0.98	1.0
Compound_412	COc1cccc(c1)C(=O)Cl	0.99	1.0
Compound_413	Cc1cccc(c1)C(=O)Cl	0.96	1.0
Compound_414	Brc1cccc(c1)C(=O)Cl	0.94	1.0
Compound_415	Ic1cccc(c1)C(=O)Cl	0.98	1.0
Compound_416	OOC(=O)c1ccc(cc1)C(C)(C)C	0.93	1.0
Compound_417	OOC(=O)c1ccccc1N(=O)=O	0.96	1.0
Compound_418	CCN(CCSC(=N)N)CC	0.38	0.0
Compound_419	OC(=O)CCCCC(=O)C(=O)O	0.12	0.0
Compound_420	CC(=C)c1ccc(cc1)Cl	0.89	1.0
Compound_421	Clc1cccc(c1)C(=C)C	0.84	1.0
Compound_422	CCOC(c1ccccc1)(C)C	0.83	1.0
Compound_423	CC(=O)Nc1c(I)c(C(=O)O)c(c(c1I)N)I	0.03	0.0
Compound_424	CC(COC(=O)COc1ccc(cc1C)Cl)C	0.73	1.0
Compound_425	CCCCOC(=O)COc1ccc(cc1C)Cl	0.83	1.0
Compound_426	OC(=O)CNCc1ccccc1	0.02	0.0
Compound_427	ClC(=O)CCN1C(=O)c2c(C1=O)cccc2	0.34	0.0
Compound_428	CCOC(=O)Cc1ccc(cc1)O	0.98	1.0
Compound_429	OCCCOCCCOC(=O)c1ccccc1O	0.66	1.0
Compound_430	CCOC(=O)C1CCC(CC1)O	0.89	1.0
Compound_431	CCOP(=S)(Oc1ccc(c(c1)C)SC)OCC	0.97	1.0
Compound_432	N#Cc1ccccc1C(=O)N	0.57	1.0
Compound_433	CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	0.78	1.0
Compound_434	ClC(=O)OCC(Br)(Br)Br	0.98	1.0
Compound_435	NC(=O)Cc1ccc(cc1)O	0.24	0.0
Compound_436	CC(NC(=S)N)C	0.77	1.0
Compound_437	COc1cc(cc(c1OC)OC)C(=O)OC(=O)c1cc(OC)c(c(c1)OC)OC	0.91	1.0
Compound_438	C(=C/C=C/c1ccccc1)C=Cc1ccccc1	0.96	1.0
Compound_439	Cc1ccc2c(c1)sc(n2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C	0.76	1.0
Compound_440	Cc1ncccc1C(=O)OCC	0.23	0.0
Compound_441	COc1cc(OC)cc(c1)C(=O)N	0.6	1.0
Compound_442	CCOC(=O)C(C(=O)OCC)CCC#N	0.88	1.0
Compound_443	Cc1cc2ccccc2c(n1)C	0.99	1.0
Compound_444	COc1ccc(nn1)Cl	0.87	1.0
Compound_445	Clc1ncccn1	0.98	1.0
Compound_446	CCCCCCCC(c1ccccc1)(c1ccccc1)O	0.71	1.0
Compound_447	O=C(Nc1ccc(cc1Cl)Cl)CC(=O)C	0.87	1.0
Compound_448	COc1cccc(n1)Cl	0.99	1.0
Compound_449	OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.98	1.0
Compound_450	NC(=O)C1(O)C(Cl)(Cl)CCCC1(Cl)Cl	0.09	0.0
Compound_451	CCCCCCCCCCCCOC(=O)CCS(=O)CCC(=O)OCCCCCCCCCCCC	0.71	1.0
Compound_452	CCCOC(=O)CCCC(=O)OCCC	0.97	1.0
Compound_453	C(Cc1ccncc1)Cc1ccncc1	0.98	1.0
Compound_454	[O-]C(=O)Cc1ccc2c(c1)OCCO2	0.49	0.0
Compound_455	CCOc1ccc(cc1)C(C)(C)C	0.72	1.0
Compound_456	CCOC(=O)c1cc(OC)cc(c1)OC	0.89	1.0
Compound_457	N#CCC1=C(C)C(CC1)(C)C	0.68	1.0
Compound_458	CCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1	0.87	1.0
Compound_459	NNc1ccc(nn1)Cl	0.94	1.0
Compound_460	Oc1cccc2c1cccc2S(=O)(=O)N	0.43	0.0
Compound_461	CNc1n(C)nc2c1CCCC2	0.02	0.0
Compound_462	CC(=NOC(=O)c1ccccc1)C(=O)c1ccccc1	0.53	1.0
Compound_463	COC(=O)C(CBr)Br	0.99	1.0
Compound_464	OC(=O)c1cccc2c1c(Br)ccc2	0.98	1.0
Compound_465	COC(=O)c1cc(ccc1[O-])N(=O)=O	0.89	1.0
Compound_466	CCOC(=O)c1cc(Cl)c(c(c1)Cl)O	0.98	1.0
Compound_467	Cc1cccc2c1Cc1c2cccc1	1.0	1.0
Compound_468	CCCCCCCCCCC(=O)OCC=C	0.99	1.0
Compound_469	CCCCCC(CCCCC)(C)C	0.99	1.0
Compound_470	COC(=O)CCCCCCCCCCC(=O)OC	0.6	1.0
Compound_471	CCCCCCCCCCC(=O)OC	0.95	1.0
Compound_472	CCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_473	CCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_474	CCCCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_475	COC(=O)CCCCCC(=O)OC	0.65	1.0
Compound_476	COC(=O)CCCCCCC(=O)OC	0.64	1.0
Compound_477	C1Cc2ccc3c4c2c(C1)ccc4CCC3	0.98	1.0
Compound_478	Cc1cc2ccccc2cc1O	0.99	1.0
Compound_479	O=C(c1ccc2c(c1)C(=O)OC2=O)OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O	0.67	1.0
Compound_480	CC(=O)OC(COC(=O)c1ccc2c(c1)C(=O)OC2=O)COC(=O)c1ccc2c(c1)C(=O)OC2=O	0.7	1.0
Compound_481	COC(=O)C(=C(C(=O)OC)C(=O)OC)C(=O)OC	0.46	0.0
Compound_482	COC(=O)CCC(C(=O)OC)C(=O)OC	0.38	0.0
Compound_483	N#[N+]c1ccccc1Cl	0.98	1.0
Compound_484	Cc1onc2c1c(n[nH]c2=O)c1ccccc1	0.04	0.0
Compound_485	ClCc1cccc2c1cccc2CCl	0.97	1.0
Compound_486	Cc1nc2c([nH]1)c(=O)[nH]c(=O)[nH]2	0.01	0.0
Compound_487	ClC(=O)OCC(Cl)(Cl)Cl	0.98	1.0
Compound_488	N#Cc1ccc(c(c1)O)O	0.99	1.0
Compound_489	ClCC(=O)c1ccc(c(c1O)O)O	0.91	1.0
Compound_490	Brc1ccc(c(c1)O)O	0.98	1.0
Compound_491	O=C1OC(=O)C(C1)(C)C	0.55	1.0
Compound_492	O=C/C=C/c1ccc(cc1)N(=O)=O	0.97	1.0
Compound_493	CC(OC(C)(C)C)C	0.97	1.0
Compound_494	ClC(C1OC(OC(O1)C(Cl)Cl)C(Cl)Cl)Cl	0.77	1.0
Compound_495	O=Cc1ccc(cc1)N(CCC#N)CCC#N	0.44	0.0
Compound_496	CC(c1ccc(cc1)I)C	0.99	1.0
Compound_497	C#CC1(O)CCCC1	0.6	1.0
Compound_498	CC(=O)Oc1c[nH]c2c1cc(Br)cc2	0.99	1.0
Compound_499	SCCOCC	0.99	1.0
Compound_500	OCCSc1cc(NC2CCCCC2)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.07	0.0
Compound_501	CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(cc1)C	0.07	0.0
Compound_502	CC(=O)OCc1cccc(c1)C	0.94	1.0
Compound_503	COCC#N	0.95	1.0
Compound_504	N[C@H](C(=O)OCc1ccccc1)CC(C)C	0.05	0.0
Compound_505	O=C(Oc1ccc(cc1)N(=O)=O)CNC(=O)OCc1ccccc1	0.73	1.0
Compound_506	CC(CC(C(=O)Oc1ccc(cc1)N(=O)=O)NC(=O)OCc1ccccc1)C	0.59	1.0
Compound_507	c1ccc(cc1)CCNc1ccccc1	0.73	1.0
Compound_508	COC(=O)N(c1ccc(cc1)OC(F)(F)F)C(=O)Cl	0.93	1.0
Compound_509	CCCCOCCOCOCCOCCCC	0.99	1.0
Compound_510	CCOC(=O)C(=CNc1ccc2c(c1)OCO2)C(=O)OCC	0.52	1.0
Compound_511	C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N	0.05	0.0
Compound_512	NC(=O)CCCCCCCCC(=O)N	0.22	0.0
Compound_513	NC(=O)c1cccc(c1)C(=O)N	0.46	0.0
Compound_514	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CN3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O	0.01	0.0
Compound_515	CCC(=O)c1cccc(c1)N(=O)=O	0.95	1.0
Compound_516	CC(c1ccc(c(c1)C)O)C	0.99	1.0
Compound_517	[NH3+]Cc1ccc2c(c1)OCCO2	0.42	0.0
Compound_518	CCCCCCCCCCCCS(=O)(=O)Nc1ccc(cc1)C	0.47	0.0
Compound_519	O=C1c2c(c(N)cc(c2O)S(=O)(=O)O)C(=O)c2c1c(O)c(cc2N)S(=O)(=O)O	0.96	1.0
Compound_520	CN(S(=O)(=O)c1cc(Cl)c(c(c1)Cl)N)C	0.88	1.0
Compound_521	N#Cc1cc(ccc1N)N(=O)=O	0.97	1.0
Compound_522	Clc1ccc(cc1)CCCC1(C)OCC(N1C(=O)n1cncc1)(C)C	0.21	0.0
Compound_523	Clc1ccc2c(c1)cc[nH]2	0.99	1.0
Compound_524	Clc1ccc2c(c1)[nH]cc2	0.99	1.0
Compound_525	O=Cc1coc2c(c1=O)cccc2	0.98	1.0
Compound_526	CCCCOC(=O)Cc1c[nH]c2c1cccc2	0.56	1.0
Compound_527	N1NCN2N(C1)CNNC2	0.34	0.0
Compound_528	O=C(c1cccnc1)N1CCN(CC1)C(=O)c1cccnc1	0.03	0.0
Compound_529	COC(=O)C1=C(C)NC(=C(C1)C(=O)OC)C	0.29	0.0
Compound_530	CCOC(=O)C(=Cc1ccco1)C(=O)OCC	0.45	0.0
Compound_531	COC(=O)C1CCC(CC1)O	0.79	1.0
Compound_532	CCCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O	0.42	0.0
Compound_533	C=CCOc1ccccc1	0.99	1.0
Compound_534	CCCCCC/C=C/C(=O)OCC	0.98	1.0
Compound_535	CC(OC(=O)N)C	0.49	0.0
Compound_536	COc1ccc2c(c1)sc(n2)N	0.98	1.0
Compound_537	SCCCCl	0.96	1.0
Compound_538	COc1ccc(cc1N)C(=O)N	0.4	0.0
Compound_539	COc1ccc(c(c1)N(=O)=O)C	0.97	1.0
Compound_540	FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F	0.94	1.0
Compound_541	NOc1ccc(cc1N(=O)=O)N(=O)=O	0.92	1.0
Compound_542	CCCCCCCCCCCCCCCCCCOCCCN(C)C	0.69	1.0
Compound_543	O=N(=O)c1cccc2c1cccc2S(=O)(=O)O	0.89	1.0
Compound_544	Oc1ccc(cc1)Nc1ccc(cc1)O	0.99	1.0
Compound_545	NC(=S)NN=C(C)C	0.73	1.0
Compound_546	CCCCNCCS(=O)(=O)O	0.04	0.0
Compound_547	Nc1cc2c(c(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)N(=O)=O	0.92	1.0
Compound_548	C=CC(=O)OCCC(C(F)(F)F)(F)F	0.99	1.0
Compound_549	O=C(c1cccnc1)Nc1ccccc1	0.56	1.0
Compound_550	CN(c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O)C	0.05	0.0
Compound_551	CC(=O)c1cn(c2c1cccc2)C(=O)C	0.52	1.0
Compound_552	CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC	0.65	1.0
Compound_553	COc1ccc(c(c1)OC)C(c1ccc(cc1OC)OC)(c1ccccc1OC)O	0.99	1.0
Compound_554	Nc1nc2c(s1)cc(cc2)S(=O)(=O)C	0.94	1.0
Compound_555	CC(=O)Nc1cc(Cl)c(cc1C(=O)O)S(=O)(=O)N	0.02	0.0
Compound_556	ClCN1C(=O)c2c(C1=O)cccc2	0.81	1.0
Compound_557	OC[C@H]1O[C@@H](O[C@@H]2C(C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.07	0.0
Compound_558	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_559	OCC1OC(OC2C(C)OC(CC2OC(=O)C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CC(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1O)O)O	0.07	0.0
Compound_560	CO/C=C/C(OC)OC	0.33	0.0
Compound_561	O=Cc1c(c2ccccc2)n(c2c1cccc2)C	0.68	1.0
Compound_562	COc1ccc(c(c1)CC(=O)O)OC	0.55	1.0
Compound_563	Nc1nnc(c(n1)C)C	0.73	1.0
Compound_564	CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(CC(C)(C)C)(C)C)O)(CC(C)(C)C)C	0.94	1.0
Compound_565	[NH3+]CCOc1ccccc1	0.26	0.0
Compound_566	O=C1c2ccccc2C(=O)c2c1ccc(c2N)N	0.49	0.0
Compound_567	CCc1cc(C)ccc1C	0.75	1.0
Compound_568	O=N(=O)c1cc(ccc1Cl)S(=O)(=O)c1ccc(c(c1)N(=O)=O)Cl	0.88	1.0
Compound_569	CCCCCCOCC=O	0.96	1.0
Compound_570	COc1ccc2c(c1)OC(C=C2)(C)C	0.99	1.0
Compound_571	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.13	0.0
Compound_572	OCNc1nc(NCO)nc(n1)N(CO)CO	0.1	0.0
Compound_573	N#CCCN(c1ccccc1)CCc1ccccc1	0.34	0.0
Compound_574	N#Cc1cc(cc(c1N)Br)N(=O)=O	0.99	1.0
Compound_575	OCCS(=O)(=O)c1ccc(c(c1)N)O	0.33	0.0
Compound_576	Clc1cc(C)c(c(c1)N(=O)=O)O	0.87	1.0
Compound_577	CCOC(=O)[C@H](C(C)C)N	0.29	0.0
Compound_578	Oc1ccc(c(c1)Cl)N	0.97	1.0
Compound_579	CCN(c1ccc(cc1)O)CC	0.81	1.0
Compound_580	CC(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C	0.99	1.0
Compound_581	N#CCC(C#N)CC	0.96	1.0
Compound_582	Clc1nc(nc(n1)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.49	0.0
Compound_583	O=Cc1cc(Br)ccc1O	0.99	1.0
Compound_584	OC(=O)c1ccc(=S)[nH]c1	0.47	0.0
Compound_585	NC(=O)C1(CCN(CC1)Cc1ccccc1)N1CCCCC1	0.01	0.0
Compound_586	CN(C1(CCN(CC1)Cc1ccccc1)C(=O)N)C	0.02	0.0
Compound_587	Nc1ccc(cc1)NC(=O)c1ccccc1	0.97	1.0
Compound_588	CCCCCCOC(=O)C=C(C)C	0.86	1.0
Compound_589	CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO	0.52	1.0
Compound_590	Clc1ccc2c(c1)C(=O)C(=O)N2	0.64	1.0
Compound_591	COC(=O)C#N	0.95	1.0
Compound_592	O=C1CCC(=O)c2c1c(O)c1c(c2O)cccc1	0.96	1.0
Compound_593	N#Cc1cc(Cl)ccc1C#N	0.98	1.0
Compound_594	S=c1sc(=S)[nH]n1c1ccccc1	0.42	0.0
Compound_595	OS(=O)(=O)CCCSSCCCS(=O)(=O)O	0.14	0.0
Compound_596	O=CC=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C	0.83	1.0
Compound_597	CCCCCCCCNCCN(CC(=O)O)CCNCCCCCCCC	0.29	0.0
Compound_598	CCCCCCCCCCCCOC(=O)CCCCCCCC	0.95	1.0
Compound_599	ClC(COP(=O)(OCC(Cl)(Cl)Cl)Cl)(Cl)Cl	0.97	1.0
Compound_600	CCCCCCCCCCCCCCCN(C)C	0.87	1.0
Compound_601	Cc1ccc(cc1)NN=NCc1ccccc1	0.34	0.0
Compound_602	CCCCCCCCCCOC(=O)CC#N	0.97	1.0
Compound_603	ClC1CCOCC1	0.7	1.0
Compound_604	CCCCCCCCC(CCCCCCCC)(CCCCCCCC)O	0.81	1.0
Compound_605	OC(C1CCCCC1)(C1CCCCC1)C1CCCCC1	0.76	1.0
Compound_606	O=S1(=O)CCN(CC1)c1ccccc1	0.37	0.0
Compound_607	Oc1ccc(cc1)C1(Oc2ccccc2NC1=O)c1ccc(cc1)O	0.41	0.0
Compound_608	Cc1nc(=O)c2c([nH]1)cccc2	0.15	0.0
Compound_609	NNc1nnc(c2c1cccc2)Cc1ccncc1	0.77	1.0
Compound_610	ClCCN(c1cc(C)c(c2c1cccc2)OC)CCCl	0.76	1.0
Compound_611	O/N=C/C(=O)Nc1ccccc1	0.17	0.0
Compound_612	CCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.46	0.0
Compound_613	CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.83	1.0
Compound_614	CCC(OC(=O)c1ccc(cc1)O)C	0.99	1.0
Compound_615	CCOC(=O)NNC(=O)Nc1ccccc1	0.33	0.0
Compound_616	O=N(=O)c1ccc(c(c1Cl)Cl)Cl	0.82	1.0
Compound_617	CC(=O)Nc1c(Cl)cccc1Cl	0.95	1.0
Compound_618	CC(=O)Nc1c(Cl)ccc(c1Cl)C	0.96	1.0
Compound_619	S=C=NC(CC(C)(C)C)(C)C	0.9	1.0
Compound_620	CCCN1CNC(=O)NC1	0.13	0.0
Compound_621	[NH2+]1CCC2(CC1)OCCO2	0.02	0.0
Compound_622	COc1ccc2c(c1)Nc1c(S2)cccc1	0.75	1.0
Compound_623	COc1ccc2c(c1)Sc1c(N2)cccc1	0.76	1.0
Compound_624	COc1ccc(c(c1)OC)Br	0.99	1.0
Compound_625	N#CCC(=O)Nc1ccc(cc1)Cl	0.87	1.0
Compound_626	N#CCCCC(CCC#N)C#N	0.91	1.0
Compound_627	O=N(=O)c1ccc(cc1)c1nc2c([nH]1)cc(cc2)N(=O)=O	0.76	1.0
Compound_628	CC1=NC(CO1)(C)C	0.27	0.0
Compound_629	NCCc1c(C)n(c2c1cccc2)C	0.02	0.0
Compound_630	Nc1c(Sc2ccccc2)cc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N	0.95	1.0
Compound_631	COC1CCCC(C1O)C1(C)C2CCC(C1(C)C)C2	0.28	0.0
Compound_632	COC(=O)C1C(C(=O)OC)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.64	1.0
Compound_633	OC(=O)c1ccc2c(c1)C(=O)/C(=c/1\[nH]c3ccccc3cc1O)/C2=O	0.21	0.0
Compound_634	Clc1cc(cc(c1N=Nc1ccc(cc1)N1CCS(=O)(=O)CC1)Cl)N(=O)=O	0.39	0.0
Compound_635	COCNC(=O)NCO	0.49	0.0
Compound_636	Cc1ccc(cc1)S(=O)c1ccc(cc1)C	0.97	1.0
Compound_637	CC(=O)NC(Cc1ccc(cc1)Cl)(C)C	0.54	1.0
Compound_638	CC(=O)Oc1cccnc1	0.87	1.0
Compound_639	CCN(c1ccc(c(c1)O)C=O)CC	0.6	1.0
Compound_640	CCN(c1ccc2c(c1)oc(=N)c(c2)c1nc2c([nH]1)cccc2)CC	0.01	0.0
Compound_641	C1CCC(CC1)N1CCNCC1	0.03	0.0
Compound_642	OC(=O)CC12CC3CC(C1)CC(C2)(C3)CC(=O)O	0.24	0.0
Compound_643	CCOP(=S)(c1ccccc1)Oc1cccc2c1nccc2	0.92	1.0
Compound_644	[NH3+]CC12CC3CC(C2)CC(C1)C3	0.02	0.0
Compound_645	OCCOC(=O)c1cc(ccc1C(=O)OCCO)C(=O)OCCO	0.69	1.0
Compound_646	NCC(=O)Nc1ccc(cc1C(=O)c1ccccc1F)N(=O)=O	0.16	0.0
Compound_647	CCOc1ccc(cc1N(=O)=O)NC(=O)C	0.65	1.0
Compound_648	Clc1ccc(cc1)C(c1ccc(cc1)Cl)(c1cccnc1)O	0.93	1.0
Compound_649	Clc1ccc(c(c1C)Cl)O	0.98	1.0
Compound_650	Brc1cccc(c1)C1OCCO1	0.78	1.0
Compound_651	CC(c1cc2c([nH]1)cccc2)C	0.98	1.0
Compound_652	Brc1ccc2c(c1)cc(c(c2Br)O)C(=O)O	0.95	1.0
Compound_653	O=C(OC(C)(C)C)N[C@H](C(=O)[O-])Cc1[nH]cnc1	0.03	0.0
Compound_654	CCCOC(=O)CC(=O)C	0.9	1.0
Compound_655	Clc1ncc(c(n1)Cl)C	0.95	1.0
Compound_656	Clc1nc(Cl)c(c(n1)Cl)Cl	0.96	1.0
Compound_657	O=C(c1ccc(cc1)C(C)(C)C)Oc1cccc(c1)OC(=O)c1ccc(cc1)C(C)(C)C	0.99	1.0
Compound_658	O=c1cc(Cl)c2c(o1)cccc2	0.92	1.0
Compound_659	C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C	0.99	1.0
Compound_660	CSc1cccc(c1)N	0.87	1.0
Compound_661	Clc1ccc2c(c1)C(=NCC(=O)N2C)C1CCCCC1	0.02	0.0
Compound_662	OCc1ccccc1Cl	0.11	0.0
Compound_663	Cc1ccc(c(c1)C(=O)c1ccccc1)N	0.87	1.0
Compound_664	COc1ccc2c(c1CN1CCCCC1)oc1c(c2=O)cccc1	0.11	0.0
Compound_665	O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1	0.99	1.0
Compound_666	CC(=O)Oc1cc(OC(=O)C)c2c(c1OC(=O)C)cccc2	0.83	1.0
Compound_667	ON=C1c2ccccc2CCc2c1cccc2	0.46	0.0
Compound_668	CCOc1ncnc2c1[nH]cn2	0.26	0.0
Compound_669	OOC(=O)c1cccc(c1)C(=O)OO	0.49	0.0
Compound_670	OCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.23	0.0
Compound_671	OCC(C(=O)OC)(CO)C	0.35	0.0
Compound_672	OCC(C(=O)NNc1ccccc1)(CO)C	0.07	0.0
Compound_673	CCCCCCCCCOP(=O)(OCCCCCCCCC)[O-]	0.98	1.0
Compound_674	CC(CN(C(=O)C)C(=O)C)C	0.46	0.0
Compound_675	COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C[C@@H](O3)O	0.7	1.0
Compound_676	ON=C(Cc1ccccc1)Cc1ccccc1	0.49	0.0
Compound_677	O=C(c1cc(Cl)ccc1N)C1CCCCC1	0.59	1.0
Compound_678	Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_679	Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C	0.92	1.0
Compound_680	COCCCCCl	0.83	1.0
Compound_681	COc1ccc(c(c1)C(=O)Cl)OC	0.92	1.0
Compound_682	CCCCNC(=O)NCCCC	0.65	1.0
Compound_683	O=N(=O)c1ccc2c(c1)[nH]c(n2)C	0.92	1.0
Compound_684	CC(CCOC(=O)C(CC(=O)OCCC(C)C)(CC(=O)OCCC(C)C)O)C	0.64	1.0
Compound_685	CCCCCCCCCCCC(=O)OCCN(CCO)CCO	0.68	1.0
Compound_686	Cc1sc(c(c1)C)C	0.9	1.0
Compound_687	CCCCCCCCCCCCC1CCCCC1	0.97	1.0
Compound_688	CCCCCCCCCCCCCCC1CCCCC1	0.97	1.0
Compound_689	CCCCCOCC	0.97	1.0
Compound_690	O=C1NCCc2c1[nH]c1c2cccc1	0.02	0.0
Compound_691	Clc1ccc2c(c1)c1CCNC(=O)c1[nH]2	0.16	0.0
Compound_692	COc1ccc2c(c1)c1CCNC(=O)c1[nH]2	0.03	0.0
Compound_693	CC(N=C=O)C	0.53	1.0
Compound_694	CCCCCCCCOC(=O)CCCCC(=O)O	0.62	1.0
Compound_695	C=CC(=O)OCC(N(=O)=O)(N(=O)=O)C	0.78	1.0
Compound_696	O=C(C(=C)C)OCC(N(=O)=O)(N(=O)=O)C	0.64	1.0
Compound_697	OC(=O)Cc1ccc(cc1)I	0.89	1.0
Compound_698	OC(=O)COc1ccc(cc1)N(=O)=O	0.47	0.0
Compound_699	Clc1ccc2c(c1)[nH]c(cc2=O)C(=O)O	0.5	0.0
Compound_700	Cc1ccc(cc1)S(=O)(=O)N(Cc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)C	0.62	1.0
Compound_701	COC(=O)c1cc(Br)c(cc1Br)C(=O)OC	0.97	1.0
Compound_702	C=CCNC(=O)NCC=C	0.57	1.0
Compound_703	O=C1c2ccccc2C(=O)c2c1c(Cl)c(c(c2)Cl)C	0.98	1.0
Compound_704	Clc1ccc(c2c1C(=O)c1cc(ccc1C2=O)C(=O)O)Cl	0.87	1.0
Compound_705	c1ccc(cc1)CCCc1cccnc1	0.96	1.0
Compound_706	ClCCS(=O)(=O)O	0.7	1.0
Compound_707	COc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C	0.99	1.0
Compound_708	CN(CCCC1(O)c2ccccc2C=Cc2c1cccc2)C	0.0	0.0
Compound_709	Cc1cc(C)c(c(c1)C)Nc1ccc(c2c1C(=O)c1cc(Cl)c(cc1C2=O)Cl)Nc1c(C)cc(cc1C)C	0.98	1.0
Compound_710	OC(=O)C1(CC1)Cc1ccc(cc1)C	0.15	0.0
Compound_711	OC(=O)Cc1sc(nc1c1ccc(cc1)Cl)c1ccccc1	0.86	1.0
Compound_712	O=C(C(=C)C)OCCS(=O)(=O)[O-]	0.34	0.0
Compound_713	OCc1ccc(c(c1)Cl)Cl	0.34	0.0
Compound_714	CN(Cc1c(N)cccc1Cl)CC(=O)N1CCOCC1	0.02	0.0
Compound_715	O=C1N=C(C(=N1)c1ccccc1)c1ccccc1	0.04	0.0
Compound_716	c1ccc(cc1)c1cnc(o1)c1ccc(cc1)c1ncc(o1)c1ccccc1	0.67	1.0
Compound_717	CCOC(=O)c1ccccc1NC(=O)c1ccccc1O	0.36	0.0
Compound_718	CCOC(=O)Cc1ccc(c(c1)OC)OC	0.71	1.0
Compound_719	CCCN(CC#N)CCC	0.56	1.0
Compound_720	CCCCN(CC#N)CCCC	0.53	1.0
Compound_721	CCCCCCCCc1ccc(c(c1)CCCCCCCC)O	0.4	0.0
Compound_722	COc1ccc2c(c1)c1c(C)c(C=O)cc(c1[nH]2)C	0.99	1.0
Compound_723	OCCN1CCC(CC1)CCCC1CCN(CC1)CCO	0.15	0.0
Compound_724	Nc1cccc2c1n[nH]n2	0.68	1.0
Compound_725	C1CCC2(OC1)CCCCO2	0.7	1.0
Compound_726	ClC(=C(c1ccccc1)c1ccccc1)c1ccccc1	0.74	1.0
Compound_727	c1cnn2c(c1)ncc2	0.36	0.0
Compound_728	CCC(CC)I	0.97	1.0
Compound_729	CCCO[P+](=O)OCCC	0.98	1.0
Compound_730	COc1ccc(c(c1)N(=O)=O)S(=O)(=O)Cl	0.95	1.0
Compound_731	O/N=C(/c1cc(Cl)ccc1N)\c1ccccc1	0.27	0.0
Compound_732	COc1c(C)cccc1O	0.57	1.0
Compound_733	COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O	0.96	1.0
Compound_734	COc1ccc(c(c1)Cl)O	0.99	1.0
Compound_735	Nc1c(Oc2ccc(cc2)S(=O)(=O)Cl)cc(c2c1C(=O)c1ccccc1C2=O)O	0.94	1.0
Compound_736	CCCCC(S)(C)C	0.86	1.0
Compound_737	C1CCC2(CC1)OCCCCO2	0.9	1.0
Compound_738	N#CCCN1CCC(CC1)CCCC1CCN(CC1)CCC#N	0.39	0.0
Compound_739	CCNC(=O)N(c1ccccc1)c1ccccc1	0.48	0.0
Compound_740	CC(c1ccc(cc1)N(=O)=O)C	0.99	1.0
Compound_741	CC(=O)C#Cc1ccccc1	0.95	1.0
Compound_742	O=N(=O)c1ccc(cc1)Cc1ccc(cc1)N(=O)=O	0.97	1.0
Compound_743	COc1cc(C(=O)C)c(cc1OC)OC	0.83	1.0
Compound_744	CCCC/C=C/CCO	0.97	1.0
Compound_745	CC(OC(=O)c1ccccc1N)C	0.32	0.0
Compound_746	CCCCCCOC(=O)c1ccccc1N	0.52	1.0
Compound_747	CCC1CCC(CC1)C1CCC(CC1)C(=O)Oc1cc(F)c(c(c1)F)F	0.9	1.0
Compound_748	CC(CCCCCCN(CCCCCCC(C)C)CCCCCCC(C)C)C	0.75	1.0
Compound_749	Nc1ccn[nH]1	0.94	1.0
Compound_750	O=N(=O)c1ccc(cc1)Nc1ccc(cc1)N(=O)=O	1.0	1.0
Compound_751	C1CCC(CC1)Nc1ccccc1	0.19	0.0
Compound_752	CCCc1ccccc1N	0.19	0.0
Compound_753	ClCCc1ccc(cc1)OC	0.92	1.0
Compound_754	CCc1ccc(cc1)C(=O)c1ccccc1	0.92	1.0
Compound_755	OCCN(c1ccc(cc1)N(=O)=O)CCO	0.67	1.0
Compound_756	COc1ccc(cc1NC(=O)c1cc2ccccc2cc1OP(=O)(O)O)Cl	0.85	1.0
Compound_757	Clc1ccc(cc1)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O	0.91	1.0
Compound_758	CCOC(C#CCCC)OCC	0.95	1.0
Compound_759	CCOC(CC#CCC)OCC	0.94	1.0
Compound_760	C#CCCCc1ccccc1	0.84	1.0
Compound_761	CCCCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O	0.95	1.0
Compound_762	Cc1cccc(n1)N	0.86	1.0
Compound_763	Clc1cccc2c1cccc2Cl	0.97	1.0
Compound_764	Clc1ccc(c2c1cccc2)Cl	0.99	1.0
Compound_765	C1CCC2(CC1)Oc1c(O2)cccc1	0.96	1.0
Compound_766	Clc1ccc(c(c1C)O)O	0.96	1.0
Compound_767	CCCCCCCCCCCCCCC(C(=O)O)Br	0.93	1.0
Compound_768	O=N(=O)c1ccccc1Nc1ccccc1N(=O)=O	0.98	1.0
Compound_769	CCCCCCOCC(OCC)OCC	0.91	1.0
Compound_770	OCCNC(=O)CC	0.57	1.0
Compound_771	CCOC(=O)CC(O)(C)C	0.61	1.0
Compound_772	O=C(c1ccccc1)Nc1ccc2c(c1)cccc2	0.97	1.0
Compound_773	CCc1ccccc1I	0.98	1.0
Compound_774	OC(=O)c1cccc(c1O)Cl	0.81	1.0
Compound_775	CC(=O)Oc1ccccc1Br	0.99	1.0
Compound_776	OC(=O)CC1=CCCCC1	0.35	0.0
Compound_777	CCCC(C=O)CCC	0.97	1.0
Compound_778	CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C	0.34	0.0
Compound_779	CCn1c(=O)c2c3c1cccc3ccc2	0.55	1.0
Compound_780	CCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.79	1.0
Compound_781	CCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.74	1.0
Compound_782	CN(CCCn1sc2c(c1=O)cccc2)C	0.11	0.0
Compound_783	CCOc1nc(Cl)nc(n1)Cl	0.9	1.0
Compound_784	CCN(C(=O)SCc1ccc(cc1)OC)CC	0.88	1.0
Compound_785	Cc1cccc(c1Oc1ccc(cc1)N(=O)=O)Cl	0.98	1.0
Compound_786	Clc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_787	Cc1cccc(n1)Cl	0.99	1.0
Compound_788	Cc1cccnc1Cl	0.99	1.0
Compound_789	CCC(CO)(CC)C	0.52	1.0
Compound_790	O=N(=O)c1ccc(c2c1non2)NCc1ccccc1	0.72	1.0
Compound_791	CCOC(OCC)CCC#N	0.99	1.0
Compound_792	CCOC(=O)CN1CCC(CC1)C(=O)OCC	0.08	0.0
Compound_793	Clc1nc(N)c2c(n1)[nH]cn2	0.93	1.0
Compound_794	CCCc1nc(C)cnc1C	0.22	0.0
Compound_795	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C	0.97	1.0
Compound_796	CCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC	0.98	1.0
Compound_797	Cc1ccc2c(c1)cco2	0.99	1.0
Compound_798	CCCc1ccc(c(c1)C)O	0.94	1.0
Compound_799	Cc1cc(C)c2c(n1)c(C)ccc2	0.98	1.0
Compound_800	COC(=O)C1=CCCCC1	0.73	1.0
Compound_801	CCC[C@H](C[C@H](CO)C)C	0.89	1.0
Compound_802	CCCCCOC(=O)CCCCCCCCC=C	0.98	1.0
Compound_803	Brc1ccc(cc1)C(=O)c1ccccn1	0.98	1.0
Compound_804	Cc1ccccc1NS(=O)(=O)c1ccccc1	0.49	0.0
Compound_805	NC(=O)CN1Cc2ccccc2OC1=O	0.0	0.0
Compound_806	COc1cc2c(cc1O)n(CC)cc(c2=O)C(=O)O	0.02	0.0
Compound_807	Clc1cc(N)c(c(c1)Cl)Cl	0.99	1.0
Compound_808	CCc1nc2c([nH]1)cccc2	0.48	0.0
Compound_809	Sc1ccc(cc1)N(=O)=O	0.95	1.0
Compound_810	N1CCC(CC1)CCCc1ccccc1	0.15	0.0
Compound_811	CCCCCCC1=CCCC(=O)O1	0.94	1.0
Compound_812	C1Sc2ncccc2NC1=O	0.3	0.0
Compound_813	C=CCCCCCCCCC(=O)Oc1ccccc1	0.99	1.0
Compound_814	Cc1cc(Sc2cc(C)cc(c2O)C)c(c(c1)C)O	0.89	1.0
Compound_815	ClCc1ccc(c(c1)C)N(=O)=O	0.81	1.0
Compound_816	CCCCCCCCCC(=C)C	0.95	1.0
Compound_817	NC(=O)NCCNC(=O)N	0.17	0.0
Compound_818	OC1CNC(=O)NC1	0.02	0.0
Compound_819	OCCN1CN(CO)C(=O)N(C1)CO	0.03	0.0
Compound_820	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.06	0.0
Compound_821	Cc1cc(Sc2cc(C)c(c(c2)C)O)cc(c1O)C	0.91	1.0
Compound_822	C=CC(=O)OCCCN(C)C	0.47	0.0
Compound_823	Nc1nc(Cc2ccccc2)nc(n1)N	0.81	1.0
Compound_824	CSCC[NH3+]	0.22	0.0
Compound_825	O=CCCOC(=O)C	0.75	1.0
Compound_826	OC(=O)c1cc(ccc1O)C1CCCCC1	0.61	1.0
Compound_827	O1CCC2(CC1)CO2	0.76	1.0
Compound_828	Cc1ccc(nn1)N	0.8	1.0
Compound_829	ClCc1cc(=O)[nH]c(=O)[nH]1	0.04	0.0
Compound_830	On1c(cc2c1cccc2)c1ccccc1	0.98	1.0
Compound_831	CC(=O)c1ccc(cc1)C1CCCCC1	0.83	1.0
Compound_832	O=C(OC(C)(C)C)Oc1cccc2c1nccc2	0.72	1.0
Compound_833	COC(=O)[C@H](CS)N	0.03	0.0
Compound_834	CCOC(=O)C(C(=O)OCC)C(CC(C)C)C#N	0.84	1.0
Compound_835	O[C@H]1CO[C@@]2([C@H]([C@@H]1O)O)COC(O2)(C)C	0.26	0.0
Compound_836	OCc1ccc(c(c1)OCc1ccccc1)OC	0.97	1.0
Compound_837	COc1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1	0.62	1.0
Compound_838	C=CC(=O)OC/C=C/COC(=O)C=C	0.96	1.0
Compound_839	Oc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.87	1.0
Compound_840	NNC(=O)c1ccc(cc1)c1ccccc1	0.95	1.0
Compound_841	COc1cc(CN)cc(c1OC)OC	0.62	1.0
Compound_842	CC(=O)c1ccc(c(c1)N(=O)=O)Br	0.99	1.0
Compound_843	CCC(c1cc(ccc1OCCCCNC(=O)c1cc(Oc2ccc(cc2)N(=O)=O)c2c(c1O)cccc2)C(CC)(C)C)(C)C	0.19	0.0
Compound_844	COC(=O)c1ccc(c(c1)Cl)C(=O)OC	0.97	1.0
Compound_845	COC(=O)c1ccc(c(c1)Br)C(=O)OC	0.97	1.0
Compound_846	CCOc1cccc(c1)N(CC)CC	0.39	0.0
Compound_847	O=COc1ccccc1	0.97	1.0
Compound_848	O=COc1ccc(cc1)C	0.98	1.0
Compound_849	O=COc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_850	OC(=O)/C=C/c1cccc(c1)Cl	0.83	1.0
Compound_851	N#CCCOCCCCOCCC#N	0.9	1.0
Compound_852	Clc1ccc2c(c1)ncc(n2)Cl	0.99	1.0
Compound_853	O[C@@H]1C[C@@H]2C[C@H]([C@]1(C)O)C2(C)C	0.36	0.0
Compound_854	S=c1scn[nH]1	0.39	0.0
Compound_855	COc1cc(C)nc(n1)n1nc(cc1OC)C	0.03	0.0
Compound_856	[O-]C(=O)Cc1ccccc1Br	0.79	1.0
Compound_857	N#Cc1ccccc1CC(=O)[O-]	0.71	1.0
Compound_858	OC(=O)Cc1ccc(cc1)NC(=O)C	0.12	0.0
Compound_859	CC(COC(=O)c1ccc(cc1)C(=O)OCC(C)C)C	0.67	1.0
Compound_860	Clc1cc(Cl)cc(c1N(=O)=O)Cl	0.65	1.0
Compound_861	ClCC(=C)CCl	0.98	1.0
Compound_862	ClCC(CCl)(Cl)C	0.98	1.0
Compound_863	ClC(=O)C(c1ccccc1)c1ccccc1	0.95	1.0
Compound_864	ClCCOC(OCCCl)OCCCl	0.95	1.0
Compound_865	N#CCCCCCCCCC#N	0.93	1.0
Compound_866	O=C(C1CCCCC1)Oc1ccccc1C	0.98	1.0
Compound_867	O=C(C1CCCCC1)Oc1cccc(c1)C	0.99	1.0
Compound_868	CC(CN=C=O)C	0.43	0.0
Compound_869	COC(=O)CCP(=O)(OC)OC	0.92	1.0
Compound_870	ClC(=O)CCSCCC(=O)Cl	0.9	1.0
Compound_871	C=CCc1ccc(c(c1)OC)Oc1ccccc1	0.69	1.0
Compound_872	S=c1[nH]c2ccccc2c(=O)n1c1ccccc1	0.1	0.0
Compound_873	COc1cccc(c1)c1nnc(o1)c1ccccc1	0.42	0.0
Compound_874	COc1ccccc1c1nnc(o1)c1ccccc1	0.53	1.0
Compound_875	Nc1nc(SCc2ccccc2)c2c(n1)nc[nH]2	0.29	0.0
Compound_876	NN1C(=O)c2c(C1=O)cccc2	0.28	0.0
Compound_877	OCCc1ccc(cc1)Cl	0.71	1.0
Compound_878	ClCC(=O)c1cc2c(o1)c(CC)cc(c2)Br	0.99	1.0
Compound_879	N#Cc1cccc(c1)C(=O)O	0.93	1.0
Compound_880	OC(=O)Cc1cccc(c1)N(=O)=O	0.58	1.0
Compound_881	COc1ccc(cc1)OCC(=O)O	0.87	1.0
Compound_882	OCc1cccc(c1)N	0.35	0.0
Compound_883	OC(=O)Cc1cccc(c1)Cl	0.73	1.0
Compound_884	OC(=O)Cc1cccc(c1)Br	0.93	1.0
Compound_885	OC(=O)Cc1ccc(cc1)Br	0.92	1.0
Compound_886	CCCCCCCCCCCCCC(=O)CC	0.96	1.0
Compound_887	OC(=O)COc1ccc(cc1)C(=O)C	0.84	1.0
Compound_888	[O-]C(=O)COc1ccc(cc1)O	0.74	1.0
Compound_889	OC(=O)COc1ccccc1N(=O)=O	0.29	0.0
Compound_890	OC(=O)COc1cccc(c1)N(=O)=O	0.4	0.0
Compound_891	OC(=O)COc1ccc(cc1)Br	0.96	1.0
Compound_892	[O-]C(=O)COc1ccc(cc1)I	0.95	1.0
Compound_893	COc1ccc(cc1/C=C(/N(=O)=O)\C)OC	0.7	1.0
Compound_894	Nc1ccc(c(c1)S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.74	1.0
Compound_895	Brc1cc(sc1)C=O	0.99	1.0
Compound_896	CCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)O	0.94	1.0
Compound_897	CCCCOP(=O)(OC=C(Cl)Cl)OCCCC	0.85	1.0
Compound_898	BrCCOc1ccc(cc1)Br	0.8	1.0
Compound_899	Cc1c(C)cccc1S	0.94	1.0
Compound_900	[S-]c1ccc(c(c1)C)C	0.93	1.0
Compound_901	CC(c1ccc2c(c1)cc1c(c2)cccc1)(C)C	1.0	1.0
Compound_902	Nc1n[nH]c(=O)[nH]c1=O	0.03	0.0
Compound_903	O=C(OC1CCCCC1)CCCCCCCC(=O)OC1CCCCC1	0.96	1.0
Compound_904	CCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCC	0.8	1.0
Compound_905	O=C(Nc1ccccc1)Nc1ccc2c(c1)n[nH]n2	0.79	1.0
Compound_906	CCCP(=O)(OCC)OCC	0.98	1.0
Compound_907	CC(C1CCNCC1)(C)C	0.3	0.0
Compound_908	c1ccc(cc1)C#Cc1c2ccccc2c(c2c1cc1ccccc1c2)C#Cc1ccccc1	0.99	1.0
Compound_909	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.17	0.0
Compound_910	OCC(c1ccccc1)c1ccccc1	0.47	0.0
Compound_911	OCc1ccc(o1)CO	0.7	1.0
Compound_912	c1ccc(cc1)c1sc(c(c1c1ccccc1)c1ccccc1)c1ccccc1	0.99	1.0
Compound_913	O=C1CCCSc2c(N1)cc(Cl)cc2	0.32	0.0
Compound_914	COc1ccc(c(c1)C(=O)O)C(=O)O	0.52	1.0
Compound_915	N#CC(C#N)(Br)Br	0.92	1.0
Compound_916	COc1cc(C#N)cc(c1OC)OC	0.88	1.0
Compound_917	CCCCOCCOCC=C	0.95	1.0
Compound_918	Oc1ccc(cc1)c1cccc(c1)O	0.99	1.0
Compound_919	CCOP(=O)(C(P(=O)(OCC)OCC)[NH+](C)C)OCC	0.8	1.0
Compound_920	N#Cc1c(C)cccc1N(=O)=O	0.95	1.0
Compound_921	O=N(=O)c1ccccc1C(C)(C)C	0.98	1.0
Compound_922	CC(=O)Oc1ccc(cc1)C1(c2ccc(cc2)OC(=O)C)C(=O)N(c2c1cccc2)C(=O)C	0.84	1.0
Compound_923	COC([NH+](C)C)(OC)C	0.47	0.0
Compound_924	BrCc1ccc(cc1)C(C)(C)C	0.98	1.0
Compound_925	ClC(=C(C(Cl)(Cl)Cl)Cl)Cl	0.95	1.0
Compound_926	CC(=C)C(=O)OCCCl	0.98	1.0
Compound_927	CCS(=O)(=O)C=C	0.85	1.0
Compound_928	OC1=C(O)C(C(C1=O)(C)C)(C)C	0.16	0.0
Compound_929	OC1=C(Br)C(C(C1=O)(C)C)(C)C	0.81	1.0
Compound_930	O=C=Nc1cccc(c1)OC	0.61	1.0
Compound_931	NNC(=O)OCc1ccc(cc1)OC	0.19	0.0
Compound_932	Cc1ccc(cc1)S(=O)(=O)N=S(C(C)C)C(C)C	0.72	1.0
Compound_933	CCC(=O)S	0.83	1.0
Compound_934	OCCOc1ccc(cc1)Cl	0.49	0.0
Compound_935	CCCCCCCCCCCCCCN(CCO)CCO	0.94	1.0
Compound_936	CCCCCCCCCCCCCCCCN(CCO)CCO	0.94	1.0
Compound_937	CC(=O)Nc1ccc(cc1Cl)C	0.97	1.0
Compound_938	N#CCCN(c1cccc(c1)C)CCC#N	0.29	0.0
Compound_939	CCCCC#CC(=O)OC	0.95	1.0
Compound_940	CCCC#CC(=O)OC	0.98	1.0
Compound_941	O=CN(C(=O)C)CN(C(=O)C)C=O	0.21	0.0
Compound_942	O=C(C(=C)C)Oc1c(Br)c(Br)c(c(c1Br)Br)Br	0.83	1.0
Compound_943	CCCCCOc1ccc(cc1)O	0.99	1.0
Compound_944	CCCCCCOc1ccc(cc1)O	0.99	1.0
Compound_945	CCCc1ccc(cc1O)O	0.94	1.0
Compound_946	CCCCOc1cccc(c1)O	0.97	1.0
Compound_947	CCc1cc(Cl)ccc1O	0.97	1.0
Compound_948	CCc1cc(Br)ccc1O	0.96	1.0
Compound_949	OCc1ccccc1Br	0.61	1.0
Compound_950	O=C1C(=Cc2ccc(cc2)Cl)CCC/C/1=C\c1ccc(cc1)Cl	0.62	1.0
Compound_951	CCCCOC(=O)CBr	0.97	1.0
Compound_952	Nc1nc2CCCCc2c(n1)N	0.63	1.0
Compound_953	ClCOC(=O)C(C)(C)C	0.93	1.0
Compound_954	CCN(c1cccc(c1)OC(=O)C)CC	0.33	0.0
Compound_955	CCOC(Cc1ncc[nH]1)OCC	0.36	0.0
Compound_956	O=c1cccc([nH]1)c1ccccc1	0.45	0.0
Compound_957	Nc1ccc(cc1)C(=O)OCc1ccccc1	0.71	1.0
Compound_958	CC(N(C(=O)Cl)C(C)C)C	0.97	1.0
Compound_959	O=Cc1cn(c2c1cccc2)C	0.28	0.0
Compound_960	CC(=O)c1ccc2c(c1)C=CC(O2)(C)C	0.98	1.0
Compound_961	NC(=O)c1ccc(c(c1)N(=O)=O)C	0.95	1.0
Compound_962	COc1c(C#N)cc(cc1N(=O)=O)N(=O)=O	0.78	1.0
Compound_963	NC(=O)CC12CC3CC(C2)CC(C1)C3	0.12	0.0
Compound_964	CCOC(=O)C=C1CCCC1	0.96	1.0
Compound_965	CC1(C)CC=CC1	0.86	1.0
Compound_966	O=c1[nH]c(=O)c2c([nH]1)n(C)c(=O)n2C	0.01	0.0
Compound_967	ClCc1cc(=O)oc2c1ccc(c2O)O	0.81	1.0
Compound_968	CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)[O-]	0.98	1.0
Compound_969	NNC(=O)c1ccccc1N	0.55	1.0
Compound_970	Nc1nc(N)c2c(n1)nc[nH]2	0.71	1.0
Compound_971	CCCSc1c(Cl)c(Cl)nc(c1Cl)Cl	0.8	1.0
Compound_972	Cc1cc(NCCCCCCCCCCNc2cc(C)nc3c2cccc3)c2c(n1)cccc2	0.34	0.0
Compound_973	OCC(CN(C)C)(C)C	0.07	0.0
Compound_974	Clc1nnc(c(c1)C)Cl	0.99	1.0
Compound_975	[O-]C(=O)C(=O)OCC	0.32	0.0
Compound_976	Cc1c(Cc2c(C)c(cc(c2O)C(C)(C)C)C(C)(C)C)c(O)c(cc1C(C)(C)C)C(C)(C)C	0.99	1.0
Compound_977	CCS(=O)(=O)c1nc2c(s1)cc(cc2)N(=O)=O	0.84	1.0
Compound_978	CC(c1ccccc1I)C	0.96	1.0
Compound_979	NC(=S)NN=C1c2ccccc2N(C1=O)C	0.16	0.0
Compound_980	CCCOS(=O)(=O)C	0.75	1.0
Compound_981	CCCCOS(=O)(=O)C	0.72	1.0
Compound_982	C#CCC1(O)CCCCC1	0.61	1.0
Compound_983	NC(=Nc1ccc(cc1)C(=O)Oc1ccc(cc1)N(=O)=O)N	0.83	1.0
Compound_984	c1cc2Oc3cccc4c3c3c2c(c1)ccc3cc4	1.0	1.0
Compound_985	[O-]C(=O)C[NH+](Cc1c(O)c(cc(c1C)C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)C[NH+](CC(=O)O)CC(=O)[O-])O)C(C)C)CC(=O)O	0.01	0.0
Compound_986	c1cc2cccc3c2c(c1)c1c3c2c(c3c1c1cccc4c1c3ccc4)c1c3c2cccc3ccc1	1.0	1.0
Compound_987	CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)C	0.66	1.0
Compound_988	N#CS(=O)(=O)c1ccc(cc1)C	0.9	1.0
Compound_989	O=N(=O)c1cc(cc(c1N=Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.99	1.0
Compound_990	COC(=O)c1cc(OC)c(c(c1)OC)OC	0.66	1.0
Compound_991	c1ccc2c(c1)c1c(c3c2cccc3)c2ccccc2c2c1cccc2	1.0	1.0
Compound_992	COc1ccc(cc1)P1(=S)SP(=S)(S1)c1ccc(cc1)OC	0.94	1.0
Compound_993	CCCCCOC(=O)COc1ccc(cc1Cl)Cl	0.92	1.0
Compound_994	COc1cc(OC)cc(c1)C#N	0.88	1.0
Compound_995	N#Cc1cc(O)cc(c1)O	0.98	1.0
Compound_996	CCN(c1ccc(cc1)CCCCCCCC)c1ccc(cc1)CCCCCCCC	0.85	1.0
Compound_997	OCC(CBr)(CO)CO	0.64	1.0
Compound_998	OC(=O)Cc1cccs1	0.3	0.0
Compound_999	ClC(=O)c1ccc2c(c1)nc(c(n2)Cl)Cl	0.99	1.0
Compound_1000	c1ccc(cc1)Oc1nc(nc(n1)Oc1ccccc1)Oc1ccccc1	0.2	0.0