Index	SMILES	Probability	Label
Compound_1	Cc1cccc(n1)c1cccc(n1)C	0.97	1.0
Compound_2	OCc1cocc1	0.62	1.0
Compound_3	OC(=O)c1occc1C	0.33	0.0
Compound_4	N#CCCc1c[nH]c2c1cccc2	0.61	1.0
Compound_5	N#CCCn1ccc2c1cccc2	0.6	1.0
Compound_6	N#CCc1nc2c([nH]1)cccc2	0.13	0.0
Compound_7	OCC1CCC1	0.93	1.0
Compound_8	O=C1OC(=O)C2C1C1C2C(=O)OC1=O	0.39	0.0
Compound_9	O=CC(=C)C(C)C	0.91	1.0
Compound_10	COc1cc(C#N)ccc1O	0.8	1.0
Compound_11	O=C(c1ccccc1N)Nc1ccccc1	0.49	0.0
Compound_12	CCCCCCCN=C=S	0.85	1.0
Compound_13	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cccc3	0.03	0.0
Compound_14	O=S1(=O)OCc2c1cccc2	0.96	1.0
Compound_15	Oc1c(I)cc(cc1I)C1(OS(=O)(=O)c2c1cccc2)c1cc(I)c(c(c1)I)O	0.97	1.0
Compound_16	Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O	0.98	1.0
Compound_17	CCCCCCCCN=C=S	0.86	1.0
Compound_18	[O-]C(=O)C1=CC(C=CC1=O)C(c1ccc(c(c1)C(=O)[O-])O)c1ccc(c(c1)C(=O)[O-])O	0.66	1.0
Compound_19	Nc1cccc(c1)S(=O)(=O)NS(=O)(=O)c1ccccc1	0.27	0.0
Compound_20	CCOC(=O)c1ccccc1F	0.93	1.0
Compound_21	CCCCCCCCCCC(=O)c1ccccc1	0.87	1.0
Compound_22	CC(=O)CC(=O)Nc1ccc(cc1)NC(=O)C	0.18	0.0
Compound_23	O=C(Nc1ccc(cc1)N1CCOCC1)CC(=O)C	0.05	0.0
Compound_24	CCCCCCCCCCCCCCCCCCCBr	0.99	1.0
Compound_25	N#CC=C1CCCCC1	0.93	1.0
Compound_26	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)I	0.95	1.0
Compound_27	CCCCCC1(C)Oc2c(O1)cccc2	0.97	1.0
Compound_28	O=C1OCC(O1)(C)C	0.62	1.0
Compound_29	O=C1OC(=C)C(O1)(C)C	0.53	1.0
Compound_30	N#CCc1ccc2c(c1)OCO2	0.95	1.0
Compound_31	OCCNCCNCCO	0.64	1.0
Compound_32	OCCOCC(C)C	0.97	1.0
Compound_33	O=P(N1CCCCC1)(N1CCCCC1)N1CCCCC1	0.15	0.0
Compound_34	Fc1cc(F)c(c(c1)Br)N	0.94	1.0
Compound_35	OC(=O)CCCC1CCCCC1	0.21	0.0
Compound_36	C(Oc1ccccc1)Oc1ccccc1	0.96	1.0
Compound_37	Oc1cc(c(cc1S(=O)(=O)O)O)S(=O)(=O)O	0.23	0.0
Compound_38	OC(=O)c1cc(ccc1C(=O)O)c1ccccc1	0.58	1.0
Compound_39	OCC(c1ccccc1)(c1ccccc1)C(=O)O	0.11	0.0
Compound_40	CCCCCOS(=O)(=O)c1ccc(cc1)C	0.91	1.0
Compound_41	OC(C1CCCCC1)C1CCCCC1	0.95	1.0
Compound_42	CCOC(=O)CS(=O)(=O)C	0.76	1.0
Compound_43	COCP(=O)(c1ccccc1)c1ccccc1	0.98	1.0
Compound_44	O=C(Nc1ccccc1)CCCCC(=O)Nc1ccccc1	0.41	0.0
Compound_45	CCCCCC(=O)N=C(N)N	0.25	0.0
Compound_46	ClC(=O)OCc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_47	CCCN(CC)CC	0.45	0.0
Compound_48	CCCCN(CCCC)CC	0.41	0.0
Compound_49	ClCC(=O)N=C=O	0.15	0.0
Compound_50	CC/C=C/Cl	0.97	1.0
Compound_51	CC=CC(C)C	0.93	1.0
Compound_52	Clc1cccc(c1c1noc(c1C(=O)Cl)C)Cl	0.83	1.0
Compound_53	OC(=O)C1C(c2ccccc2)C(C1c1ccccc1)C(=O)O	0.22	0.0
Compound_54	COc1c(OC)cccc1C	0.8	1.0
Compound_55	N#[N+]c1cccc(c1C)Cl	0.96	1.0
Compound_56	O=C1OC(=O)c2c1c(Cl)ccc2Cl	0.97	1.0
Compound_57	COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O	0.84	1.0
Compound_58	N#CCc1ccc(c(c1)OC)O	0.83	1.0
Compound_59	CNC1=C(C)[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)ccc(c1)Nc1ccccc1	0.52	1.0
Compound_60	CCCOc1ccc(cc1)N	0.86	1.0
Compound_61	CC(=O)Nc1cccc2c1c(N=Nc1cc(ccc1O)S(=O)(=O)N)c(cc2)O	0.11	0.0
Compound_62	CC1(C)SSC(SS1)(C)C	0.94	1.0
Compound_63	CC(C#N)(CC)N	0.13	0.0
Compound_64	CC(c1ccc(cc1)CC(=O)[O-])C	0.14	0.0
Compound_65	O=C1COCC(=O)O1	0.77	1.0
Compound_66	O=C1CCCC2(O1)CCCCC2	0.81	1.0
Compound_67	CCN(c1ccc(c(c1)C)C(c1ccc(cc1C)N(CC)CC)c1ccc(cc1C)N(CC)CC)CC	0.56	1.0
Compound_68	OCCSCSCCO	0.99	1.0
Compound_69	c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1	0.73	1.0
Compound_70	Brc1ccc(cn1)N(=O)=O	0.81	1.0
Compound_71	C#CCOC(=O)C(=C)C#N	0.94	1.0
Compound_72	OC(=O)CCC(=O)OC=C	0.34	0.0
Compound_73	c1ccc2c(c1)Cc1ccccc1CN2	0.21	0.0
Compound_74	CCC(=O)c1ccc(cc1)OCc1ccccc1	0.99	1.0
Compound_75	CC(=O)OCCNCCO	0.4	0.0
Compound_76	CC(CC(c1ccc(cc1)Nc1ccc2c(c1)cccc2)(C)C)(C)C	0.99	1.0
Compound_77	C[C@@H](C(=O)O)NC(=O)OC=C	0.02	0.0
Compound_78	CCOC(=O)c1n[nH]c2c1cccc2	0.4	0.0
Compound_79	SCc1ccc(cc1)C	0.57	1.0
Compound_80	ClC(=O)CCOCCC(=O)Cl	0.93	1.0
Compound_81	OCCN(C1CCCCC1)C1CCCCC1	0.14	0.0
Compound_82	C=COC(=O)N[C@H](C(=O)O)CO	0.07	0.0
Compound_83	CCCOCCOC(=O)C(=C)C	0.91	1.0
Compound_84	NCCCCC(CCCCN)C	0.76	1.0
Compound_85	O=C1c2ccccc2OCc2c1cccc2	0.99	1.0
Compound_86	CCOC(=O)c1c(N)sc2c1CCCC2	0.69	1.0
Compound_87	CCOC(=O)c1cc(sc1N)CC	0.65	1.0
Compound_88	C=COC(=O)N[C@H](C(=O)O)[C@H](O)C	0.05	0.0
Compound_89	CCOC(=O)c1cccc(c1)F	0.95	1.0
Compound_90	COCCOCCOC(=O)C(=C)C	0.79	1.0
Compound_91	CCC(OOC(=O)c1ccccc1)(C)C	0.93	1.0
Compound_92	CCCCCCC(C(=O)OC=C)(C)C	0.85	1.0
Compound_93	O=c1[nH]nc(c(n1)c1ccccc1)c1ccccc1	0.09	0.0
Compound_94	CC(=C)C(=O)OCCC#N	0.98	1.0
Compound_95	CC(=C)C(=O)OCCBr	0.98	1.0
Compound_96	CCOC(=O)c1ccc(cc1)F	0.94	1.0
Compound_97	O=C(NC1CC(=O)OC1=O)OCc1ccccc1	0.04	0.0
Compound_98	O=N(=O)c1cc(N(=O)=O)c(c(c1)S(=O)(=O)O)Cl	0.91	1.0
Compound_99	CCCCCCCCCCOC(=O)CS	0.96	1.0
Compound_100	C=CCN(CC=C)CCN(CC=C)CC=C	0.26	0.0
Compound_101	CCCCCCCCCCOC(=O)CCS	0.98	1.0
Compound_102	CCOCCOCCOCCOC(=O)C=C	0.98	1.0
Compound_103	Nc1ncc2c(n1)nc[nH]2	0.79	1.0
Compound_104	OC(=O)CCCc1ccc(cc1)C	0.03	0.0
Compound_105	COc1ccc(cc1)CCCC(=O)O	0.52	1.0
Compound_106	O=Cc1ccc(s1)N(=O)=O	0.94	1.0
Compound_107	COc1cc(cc(c1OC)OC)C(=O)Cl	0.87	1.0
Compound_108	CCOC(=O)c1c(F)c(F)c(c(c1F)F)F	0.96	1.0
Compound_109	CCCCCCCCC(CCCCCCCC)CO	0.97	1.0
Compound_110	CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N	0.36	0.0
Compound_111	CCCCCCCCCCCCCC(=O)OCC=C	0.99	1.0
Compound_112	CCCCCCCCCCCC(=O)NCCNCCN	0.54	1.0
Compound_113	Clc1cc(Cl)c(c(c1)Br)O	0.96	1.0
Compound_114	COC(=O)CC(=C)OC(=O)C	0.5	0.0
Compound_115	Nc1ncccc1N	0.35	0.0
Compound_116	CCCCCCCCCCCCCCCCCCCCN(C)C	0.87	1.0
Compound_117	CCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_118	CCCCCCCCC=CCCCCCCCC(=O)OCCN(CC)CC	0.88	1.0
Compound_119	CCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_120	O=C(OC(C)(C)C)NCC(=O)O	0.02	0.0
Compound_121	CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_122	O[C@@H](C=O)CO	0.21	0.0
Compound_123	COC(=O)CF	0.95	1.0
Compound_124	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCO)CCO	0.1	0.0
Compound_125	CCCCCCCCCCCCCCCCCC(=O)OCCN(CCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC)CCO	0.45	0.0
Compound_126	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)CO	0.41	0.0
Compound_127	O=N(=O)c1ccc(c(c1)S(=O)(=O)Cl)Cl	0.92	1.0
Compound_128	Clc1ccc(c(c1)N(=O)=O)S(=O)(=O)Cl	0.9	1.0
Compound_129	CCC1CCC(CC1)O	0.85	1.0
Compound_130	O=C(Nc1ccc(cc1)S(=O)(=O)N)CC(=O)C	0.05	0.0
Compound_131	SCCN1CCOCC1	0.13	0.0
Compound_132	N#CCCN1CCOCC1	0.15	0.0
Compound_133	O=N(=O)c1cc2c3cc(cc(c3[nH]c2c(c1)N(=O)=O)N(=O)=O)N(=O)=O	0.88	1.0
Compound_134	N#CCCCCCCCCCCC#N	0.93	1.0
Compound_135	C[NH2+]CCC[NH+](C)C	0.02	0.0
Compound_136	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1	0.01	0.0
Compound_137	OCCCCCC(=O)OC	0.89	1.0
Compound_138	CCCCOc1ccc(cc1)CC(=O)O	0.96	1.0
Compound_139	CCCCOc1ccc(cc1)CC(=O)OCC	0.94	1.0
Compound_140	NNS(=O)(=O)c1cccc(c1)S(=O)(=O)NN	0.35	0.0
Compound_141	CC(COCNC(=O)C(=C)C)C	0.94	1.0
Compound_142	Clc1ccc(cn1)N(=O)=O	0.74	1.0
Compound_143	BrCCCCCCCBr	0.86	1.0
Compound_144	BrCCCCCCCCBr	0.93	1.0
Compound_145	BrCCCCCCCCCBr	0.93	1.0
Compound_146	COc1ccc(cc1OC)C(c1ccc(cc1C)N(CC)CC)c1ccc(cc1C)N(CC)CC	0.63	1.0
Compound_147	Cc1ccc(cc1)S(=O)(=O)F	0.98	1.0
Compound_148	OCCNc1ncnc2c1[nH]cn2	0.03	0.0
Compound_149	Nc1oc(c(n1)C)C	0.22	0.0
Compound_150	FC(=O)c1ccccc1	0.98	1.0
Compound_151	CSc1n[nH]c(n1)N	0.95	1.0
Compound_152	ClCCCC(=O)c1ccc(cc1)Br	0.97	1.0
Compound_153	NS(=O)(=O)Cc1ccccc1	0.04	0.0
Compound_154	COC(=O)CCCCCCCCCC(=O)OC	0.6	1.0
Compound_155	Nc1c(ccc2c1c(OS(=O)(=O)O)c1ccccc1c2OS(=O)(=O)O)c1nc2c(o1)cc1c(c2)c(OS(=O)(=O)O)c2c(c1OS(=O)(=O)O)cccc2	0.61	1.0
Compound_156	Oc1ccc(cc1)C(=O)c1cc(oc1C)C	0.97	1.0
Compound_157	CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1C)C	0.92	1.0
Compound_158	Nc1nc2c(o1)cccc2	0.32	0.0
Compound_159	OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2(=O)C	0.01	0.0
Compound_160	O=C1CCC(=NN1c1ccccc1)C	0.03	0.0
Compound_161	CC(c1ccc(cc1)Br)N	0.91	1.0
Compound_162	SC(=S)Nc1ccncc1	0.36	0.0
Compound_163	OC/C=C/c1ccc(c(c1)OC)O	0.91	1.0
Compound_164	Nc1ncc(c(n1)C(=O)O)Cl	0.27	0.0
Compound_165	COCN(c1nc(nc(n1)c1ccccc1)N(COC)COC)COC	0.16	0.0
Compound_166	O=C=C(Cl)Cl	0.97	1.0
Compound_167	COC(=O)c1cncc(c1)C(=O)OC	0.14	0.0
Compound_168	CCOC(=O)c1cncc(c1)C(=O)OCC	0.14	0.0
Compound_169	NCCc1ccc(cc1)F	0.15	0.0
Compound_170	Cc1ccc(cc1)[N+]#N	0.93	1.0
Compound_171	Brc1cncnc1	0.97	1.0
Compound_172	Brc1ncccn1	0.95	1.0
Compound_173	OC(=O)c1cncnc1	0.18	0.0
Compound_174	CCCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C	0.72	1.0
Compound_175	COc1ccc(cc1)[N+]#N	0.9	1.0
Compound_176	CCN(c1ccc(cc1N(=O)=O)N(=O)=O)C(=O)N(c1ccc(cc1N(=O)=O)N(=O)=O)CC	0.25	0.0
Compound_177	CCOC(=O)CF	0.97	1.0
Compound_178	CNc1ccccn1	0.86	1.0
Compound_179	O=C(OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)C)C)C1)C)CCC(=O)O	0.17	0.0
Compound_180	CC(=O)N1CC1	0.13	0.0
Compound_181	NCCF	0.55	1.0
Compound_182	C#CC#C	0.96	1.0
Compound_183	CC(=O)CCC(N(=O)=O)(C)C	0.83	1.0
Compound_184	[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]	0.21	0.0
Compound_185	OC(=O)CSc1nccc(n1)C	0.2	0.0
Compound_186	CCCC(=O)F	0.98	1.0
Compound_187	NNC(=O)c1cc(Br)cc(c1O)Br	0.62	1.0
Compound_188	OCCCCCCCCCCCCCCC(=O)[O-]	0.37	0.0
Compound_189	CC(Cc1ccc(cc1)Cl)(N)C	0.57	1.0
Compound_190	CC(NCc1ccc(cc1Cl)Cl)C	0.18	0.0
Compound_191	COC(=O)C(C(=O)C)C(=O)C	0.38	0.0
Compound_192	Cc1c(Br)cc(c(c1Br)O)Br	0.99	1.0
Compound_193	NC(=S)c1cccnc1	0.34	0.0
Compound_194	N#CC1=C(C#N)C(=O)C=CC1=O	0.99	1.0
Compound_195	NCCCS	0.37	0.0
Compound_196	NC(=O)NCC(=O)O	0.03	0.0
Compound_197	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1OC)OC)S(=O)(=O)NCCNS(=O)(=O)c1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1OC)OC)OC	0.15	0.0
Compound_198	Cc1ccc2c(c1)c1ccccc1[nH]2	1.0	1.0
Compound_199	CCCCCON=O	0.81	1.0
Compound_200	COC(=O)C1CCCC1	0.92	1.0
Compound_201	CCCCCCCCCC1CCC(CC1)O	0.89	1.0
Compound_202	CCCCCCCCCCCCC1CCC(CC1)O	0.89	1.0
Compound_203	OC(CCl)COCC=C	0.94	1.0
Compound_204	Clc1ccc(c(c1)C(=O)Nc1ccccc1)O	0.93	1.0
Compound_205	N#Cc1cc(O)ccc1O	0.98	1.0
Compound_206	CC(C(C)(C)C)C	0.97	1.0
Compound_207	C=CCN(c1nc(Cl)nc(n1)Cl)CC=C	0.51	1.0
Compound_208	O=C1CCCN1c1ccccc1	0.04	0.0
Compound_209	C1CCC(CC1)OC1CCCCC1	0.95	1.0
Compound_210	COP(=O)(C=C)OC	0.9	1.0
Compound_211	NOC(=O)CCCc1ccccc1CC	0.75	1.0
Compound_212	Nc1ccc2c(c1)c1cc(N)ccc1n2C	0.83	1.0
Compound_213	Clc1ccc(c(c1)Cl)C(=O)Cn1cncc1	0.46	0.0
Compound_214	COC(=O)c1ccsc1N	0.49	0.0
Compound_215	N#Cc1c(N)sc2c1CCCC2	0.73	1.0
Compound_216	CCCCCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCCCCC	0.75	1.0
Compound_217	OCCc1ccc(cc1)Br	0.79	1.0
Compound_218	O=Cc1c(Cl)ccc(c1Cl)Cl	0.95	1.0
Compound_219	OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C	0.03	0.0
Compound_220	Cc1oc(c(c1)C(=O)c1cc(I)c(c(c1)I)O)C	0.99	1.0
Compound_221	O=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	0.99	1.0
Compound_222	O=C1NC(=O)c2c1nccc2	0.07	0.0
Compound_223	CC[C@@]12CCCN3[C@H]2[C@]2([C@@H](CC1)N(c1c2cccc1OC)C(=O)C)CC3	0.07	0.0
Compound_224	O=C(N[C@H](C(=O)ON1C(=O)CCC1=O)CCC(=O)OC(C)(C)C)OCc1ccccc1	0.15	0.0
Compound_225	CCOC(=O)[C@H](CC(=O)N)NC(=O)OCc1ccccc1	0.02	0.0
Compound_226	COc1cc(CC(=O)O)cc(c1)OC	0.54	1.0
Compound_227	O=C1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.04	0.0
Compound_228	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.03	0.0
Compound_229	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@@H]1O)C	0.05	0.0
Compound_230	CCCCCCCCCCCCCCP(=O)(O)O	0.67	1.0
Compound_231	N#CCCCN1CCCCC1	0.37	0.0
Compound_232	OP(=O)(CCc1ccccc1)O	0.16	0.0
Compound_233	CCCCCCCCCCCCCCCCOCCCN	0.96	1.0
Compound_234	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C	0.02	0.0
Compound_235	OC(c1ccc(cc1)N)(c1ccc(cc1)N)c1ccc(cc1)N	0.86	1.0
Compound_236	CCOC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCOCC1	0.04	0.0
Compound_237	N#[N+]c1cc(Cl)ccc1Oc1ccc(cc1)Cl	0.97	1.0
Compound_238	CN(CCN(c1ccccc1)CCN(C)C)C	0.09	0.0
Compound_239	C=COC(=O)N[C@H](C(=O)O)Cc1ccccc1	0.08	0.0
Compound_240	CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)c1ccccc1	0.03	0.0
Compound_241	COc1ccc(c(c1)C)C	0.95	1.0
Compound_242	CCOC(=O)C1(CCN(CC1)C)c1cccc(c1)O	0.04	0.0
Compound_243	OC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1	0.04	0.0
Compound_244	CC(=O)Nc1cccc2c1cccc2OC(=O)C	0.9	1.0
Compound_245	Clc1cc(Cl)c2c(c1)c(=O)oc(=O)[nH]2	0.31	0.0
Compound_246	O=N(=O)c1ccc2c(c1)c(=O)oc(=O)n2C	0.18	0.0
Compound_247	O=N(=O)c1ccc2c(c1)c(=O)oc(=O)[nH]2	0.27	0.0
Compound_248	CCCCCCCC(=O)c1cc(O)ccc1O	0.94	1.0
Compound_249	Cc1ccc(cc1)NCCNc1ccc(cc1)C	0.13	0.0
Compound_250	COc1ccc(cc1)CC(=O)Cl	0.97	1.0
Compound_251	CCCC1=NCCO1	0.25	0.0
Compound_252	O=N(=O)c1ccc2c(c1)oc(=O)[nH]2	0.44	0.0
Compound_253	OC(=O)C(S)(C)C	0.49	0.0
Compound_254	CCOC(=O)C1(CCN(CC1)CCN1CCOCC1)c1ccccc1	0.01	0.0
Compound_255	OCCOCCN1CCC(CC1)(C(=O)OCC)c1ccccc1	0.01	0.0
Compound_256	CSc1cc(ccc1N)Cc1ccc(c(c1)SC)N	0.96	1.0
Compound_257	O=C(OC1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl)CCC(=O)O	0.01	0.0
Compound_258	Brc1ccc(s1)C=O	0.99	1.0
Compound_259	OC(=O)CN1C(=O)c2c(C1=O)cccc2	0.02	0.0
Compound_260	O=C1OCCc2c1cccc2	0.87	1.0
Compound_261	COc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N	0.86	1.0
Compound_262	Nc1cc(c2ccc(c(c2)C)O)c(c2c1C(=O)c1c(C2=O)c(N)ccc1O)O	0.82	1.0
Compound_263	OCC(CO)CO	0.89	1.0
Compound_264	O=Cc1cc2ccccc2c2c1cccc2	0.98	1.0
Compound_265	OCCN1CCN=C1CCCCC1=NCCN1CCO	0.04	0.0
Compound_266	CCOc1ccccc1NC(=O)c1ccc2c(c1)cccc2	0.87	1.0
Compound_267	OC(=O)C#C	0.57	1.0
Compound_268	NC(=O)C(=O)N	0.06	0.0
Compound_269	Nc1ccc(cc1)C(=S)N	0.93	1.0
Compound_270	CC1=C(C(=O)O)C(CCC1)(C)C	0.12	0.0
Compound_271	OCCCNCc1ccccc1	0.1	0.0
Compound_272	OCC1=C(C)CCCC1(C)C	0.05	0.0
Compound_273	CCCCCCCCCCCCCCCCCCP(=O)(O)O	0.67	1.0
Compound_274	OC1CCCCCCCCCCCCCC1	0.9	1.0
Compound_275	O=C(c1ccccc1C(=O)O)Nc1ccccc1	0.57	1.0
Compound_276	OC1CCN(CC1)Cc1ccccc1	0.01	0.0
Compound_277	O=C(c1cc(O)c(c(c1)O)O)Oc1c(O)cc(cc1O)C(=O)O	0.59	1.0
Compound_278	CCCCCCCCP(CCCCCCCC)CCCCCCCC	0.97	1.0
Compound_279	COc1ccccc1P(c1ccccc1OC)c1ccccc1OC	0.98	1.0
Compound_280	CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)C(C)C	0.05	0.0
Compound_281	ClN(S(=O)(=O)c1ccccc1)Cl	0.98	1.0
Compound_282	Cc1cc(c2ccccc2)c2c(n1)c1nc(C)cc(c1cc2)c1ccccc1	0.9	1.0
Compound_283	N#Cc1c(O)ccc(c1C#N)O	0.97	1.0
Compound_284	CCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O	0.44	0.0
Compound_285	OC1COCOC1	0.91	1.0
Compound_286	OC1COC(OC1)/C=C(/CCC=C(C)C)\C	0.09	0.0
Compound_287	O=C1OC(=O)c2c1c(c1ccccc1)c(c1ccccc1)c(c2c1ccccc1)c1ccccc1	0.91	1.0
Compound_288	NCCNCCCNCCN	0.11	0.0
Compound_289	COc1ccc2c(c1)c1ccc3c4c1c(o2)ccc4c(=O)n(c3=O)N	0.27	0.0
Compound_290	Clc1ccc2c(c1)c(=O)oc(=O)[nH]2	0.22	0.0
Compound_291	OCC1(CO)COCC(C1O)(CO)CO	0.31	0.0
Compound_292	O=C1OC(=O)c2c1nccn2	0.16	0.0
Compound_293	CC(=C)C(=O)Nc1cccc(c1)S(=O)(=O)NS(=O)(=O)c1ccccc1	0.52	1.0
Compound_294	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C	0.25	0.0
Compound_295	NC(=O)C(c1ccccc1)(c1ccccc1)O	0.01	0.0
Compound_296	CO/C=C/c1ccccc1	0.8	1.0
Compound_297	OS(=O)(=O)c1cc(cc2c1cc(cc2S(=O)(=O)O)C(C)(C)C)C(C)(C)C	0.49	0.0
Compound_298	O=Cc1ncc(n1C)N(=O)=O	0.3	0.0
Compound_299	c1ccc2c(c1)[nH]c(n2)c1ccc(o1)c1nc2c([nH]1)cccc2	0.55	1.0
Compound_300	Cn1c(nc2c1cccc2)c1ccc(o1)c1nc2c(n1C)cccc2	0.13	0.0
Compound_301	CNCc1ccco1	0.19	0.0
Compound_302	C1CCCCSC1	0.39	0.0
Compound_303	CC[C@@H]([C@@H](C(=O)O)NC(=O)OC(c1ccc(cc1)c1ccccc1)(C)C)C	0.1	0.0
Compound_304	CCOC(=O)C(=O)Cl	0.94	1.0
Compound_305	O=C1c2ccccc2c2c3c1cccc3c1c3c2c2ccccc2C(=O)c3ccc1	1.0	1.0
Compound_306	COc1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O	0.98	1.0
Compound_307	O=N(=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O	0.72	1.0
Compound_308	COC(=O)c1cc(Cl)c(c(c1)Cl)OCCOc1c(Cl)cc(cc1Cl)C(=O)OC	0.93	1.0
Compound_309	CNc1ccccc1N	0.79	1.0
Compound_310	O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3	0.05	0.0
Compound_311	COc1c(OC)ccc2c1CN(C)[C@H]1[C@@H]2[C@@H](O)Cc2c1cc1OCOc1c2	0.24	0.0
Compound_312	Oc1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O	0.99	1.0
Compound_313	Oc1ccc(c2c1c(O)c1ccccc1c2O)O	0.99	1.0
Compound_314	OCCCN(CCO)CCO	0.52	1.0
Compound_315	OC(=O)c1c(ccc(c1C(=O)O)C(=O)O)C(=O)O	0.46	0.0
Compound_316	O=N(=O)c1ccc2c(c1)[nH]cc2	0.95	1.0
Compound_317	[O-]C(=O)c1cccc(c1N(=O)=O)Cl	0.78	1.0
Compound_318	CNC1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC	0.23	0.0
Compound_319	Clc1cncc(n1)Cl	0.99	1.0
Compound_320	Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)C(=O)CNC(C)(C)C	0.05	0.0
Compound_321	COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C	0.03	0.0
Compound_322	COc1cc2CCN([C@H]3c2c(c1O)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(O)c(c2)OC)C	0.01	0.0
Compound_323	c1ccc2c(c1)C1c3c(C2c2c1cccc2)cccc3	1.0	1.0
Compound_324	OCc1cccc2c1cccc2	0.89	1.0
Compound_325	Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)O	0.99	1.0
Compound_326	COc1cc(N=Nc2cccc(c2)S(=O)(=O)O)ccc1NC(=O)Nc1ccc(cc1)N/N=C/1\C=CC(=O)C(=C1)C(=O)O	0.91	1.0
Compound_327	c1ccc(cc1)Oc1ccccn1	0.99	1.0
Compound_328	Clc1ccc(c(c1)Cl)Oc1ccccn1	1.0	1.0
Compound_329	C/C=C/C#N	0.94	1.0
Compound_330	N#CC=C(C)C	0.92	1.0
Compound_331	Oc1cccc2c1occ2	0.98	1.0
Compound_332	COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O	0.94	1.0
Compound_333	OC(=O)c1ccc2c(c1)COC2=O	0.67	1.0
Compound_334	O=C1OC(=O)c2c1c(C)ccc2	0.84	1.0
Compound_335	c1ccc2c(c1)ccc1c2cc2cccc3c2c1CC3	0.98	1.0
Compound_336	CCOC(=O)c1cc2c([nH]1)ccc(c2)Cl	0.89	1.0
Compound_337	OCCOc1ccccc1O	0.84	1.0
Compound_338	CCOc1ccc(cc1)N=N(=O)c1ccc(cc1)OCC	0.77	1.0
Compound_339	O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	0.99	1.0
Compound_340	NC(=O)c1cc(c(cc1NCc1ccccc1)Cl)S(=O)(=O)N	0.03	0.0
Compound_341	ClCCS(=O)(=O)N=C=O	0.3	0.0
Compound_342	CCCC[N+]1(C)CCCC1	0.6	1.0
Compound_343	C1Cc2cccc3c2c(C1)ccc3	0.99	1.0
Compound_344	C1CN2CCCc3c2c(C1)ccc3	0.28	0.0
Compound_345	COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC	0.92	1.0
Compound_346	COc1ccc2c(c1)ccc(=S)n2CC	0.58	1.0
Compound_347	ClC(=O)OCCBr	0.91	1.0
Compound_348	ON1CCCCC1	0.45	0.0
Compound_349	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O	0.55	1.0
Compound_350	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O	0.97	1.0
Compound_351	OC(=O)c1c(C)cc(cc1C)C	0.61	1.0
Compound_352	Oc1cc(C)c(c(c1)O)C(=O)O	0.38	0.0
Compound_353	O=c1cc(C)c(c(o1)C)C(=O)O	0.22	0.0
Compound_354	OC(=O)c1c(O)cc(cc1O)C	0.28	0.0
Compound_355	COCCOCCOCCOC(=O)C=C	0.98	1.0
Compound_356	O=C1NC(=O)C(C(=O)N1)N(=O)=O	0.19	0.0
Compound_357	O=C1CSC(=S)N1C	0.54	1.0
Compound_358	CCCCCCCCCCCCCCCCCC(=O)NCCCNCCN	0.39	0.0
Compound_359	CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3	0.04	0.0
Compound_360	O=C1OC(=O)C(=C1c1ccccc1)c1ccccc1	0.97	1.0
Compound_361	CCCc1ncc(cc1CC)CC	0.38	0.0
Compound_362	O=n1onc2c1cccc2	0.54	1.0
Compound_363	Clc1[nH]nc2c1cc(cc2)N(=O)=O	0.97	1.0
Compound_364	O=C(c1ccncc1)NN=C(C)C	0.56	1.0
Compound_365	Oc1ccc(c2c1cccc2O)O	0.99	1.0
Compound_366	CC1=CC(=O)c2c(C1=O)cccc2O	0.96	1.0
Compound_367	ON1C(=O)C=CC1=O	0.43	0.0
Compound_368	C(CN1CCOCC1)CN1CCOCC1	0.06	0.0
Compound_369	CCOC(=O)c1c(N)sc(c1C)C	0.88	1.0
Compound_370	CCOC(=O)c1sc(c(c1C)C(=O)OCC)N	0.66	1.0
Compound_371	COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC	0.94	1.0
Compound_372	CCSc1ccc(c(c1)C(=O)O)OC	0.46	0.0
Compound_373	OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC(=O)O	0.05	0.0
Compound_374	COCC(OCC)OCC	0.93	1.0
Compound_375	CCOCC(OCC)OCC	0.98	1.0
Compound_376	OC(=O)c1ccccc1c1ccccc1C(=O)O	0.7	1.0
Compound_377	Oc1c(cccc1C1CCCCC1)C1CCCCC1	0.97	1.0
Compound_378	SCC(=O)Nc1ccccc1	0.69	1.0
Compound_379	CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C	0.22	0.0
Compound_380	OC(=O)CN([C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O)CC(=O)O	0.01	0.0
Compound_381	COc1cc2C(=O)Cc3ccc4c(c3CN(CCc2cc1OC)C)OCO4	0.17	0.0
Compound_382	ClCCCCc1ccccc1	0.86	1.0
Compound_383	O=C1c2cc(N)c(cc2C(=O)c2c1cccc2)C(=O)O	0.07	0.0
Compound_384	CCc1ccccn1=O	0.35	0.0
Compound_385	CCCCNCCCCCCNCCCC	0.96	1.0
Compound_386	O=C(Nc1ccc(cc1)N(=O)=O)CC(=O)C	0.63	1.0
Compound_387	Cc1ccc2c(c1)c(ccc2C)C(C)C	1.0	1.0
Compound_388	COc1cccc(c1C)N(=O)=O	0.97	1.0
Compound_389	CCCCCCN1CCCC1=O	0.76	1.0
Compound_390	C=COC(=O)C1CCCCC1	0.96	1.0
Compound_391	COc1ccc2c(c1CC=C(C)C)oc(=O)cc2	0.44	0.0
Compound_392	CCCCCCCCCCCCP(=O)(OCC)OCC	0.99	1.0
Compound_393	c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1	0.86	1.0
Compound_394	COc1c(O)c(C(=O)C)c(c2c1occ2)OC	0.86	1.0
Compound_395	O=C1CC(=NN1c1ccccc1)c1ccccc1	0.03	0.0
Compound_396	OC1OCCOC1O	0.29	0.0
Compound_397	[O-]P1(=O)Oc2c(O1)cccc2	0.78	1.0
Compound_398	ClCc1c(C)c(C)c(c(c1C)C)C	0.82	1.0
Compound_399	OCc1c(C)c(C)c(c(c1C)C)C	0.16	0.0
Compound_400	CC(c1ccccc1OCC1=NCCN1)C	0.0	0.0
Compound_401	CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1	0.78	1.0
Compound_402	Nc1cc(=O)[nH]c(=O)n1CC=C	0.04	0.0
Compound_403	CCOC(=O)c1cc(nc2c1cc(C)cc2)c1ccccc1	0.97	1.0
Compound_404	CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1	0.23	0.0
Compound_405	O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O	0.02	0.0
Compound_406	OCc1nc2c([nH]1)cccc2	0.2	0.0
Compound_407	Clc1nccnc1Cl	0.99	1.0
Compound_408	Cc1ccc2c(c1)c(C)c(cc2)C	0.99	1.0
Compound_409	OC[C@@H]1CCCN2[C@@H]1CCCC2	0.08	0.0
Compound_410	OC(=O)c1ccnc2c1cccc2	0.85	1.0
Compound_411	CC(=O)Oc1c(cccc1C(=O)O)OC(=O)C	0.09	0.0
Compound_412	Sc1cccc(c1)C(=O)O	0.84	1.0
Compound_413	COc1cc(OC)c2c(c1)oc(=O)cc2	0.94	1.0
Compound_414	NC(=S)NNC1=c2ccccc2=NC1=O	0.05	0.0
Compound_415	Cn1cccc1c1cccnc1	0.33	0.0
Compound_416	O=c1[nH]c2nccnc2c(=O)[nH]1	0.01	0.0
Compound_417	C=CCOS(=O)(=O)c1ccc(cc1)C	0.89	1.0
Compound_418	O=C1NCCC(=S)N1	0.09	0.0
Compound_419	SCc1c[nH]c(=O)[nH]c1=O	0.04	0.0
Compound_420	O=Cc1c(O)cc(cc1O)O	0.97	1.0
Compound_421	O=Cc1c[nH]c2c1cccc2	0.97	1.0
Compound_422	Oc1c(C)cccc1O	0.99	1.0
Compound_423	BrCC(C(C(C(CBr)O)O)O)O	0.55	1.0
Compound_424	Oc1c(O)c(Br)c(c(c1Br)Br)Br	0.99	1.0
Compound_425	BrC1=C(Br)C(=O)C(=C(C1=O)Br)Br	0.84	1.0
Compound_426	COC(Cl)Cl	0.96	1.0
Compound_427	Cc1c(C)cc(c(c1C)C)O	0.98	1.0
Compound_428	OCN1C(=O)C2=C(C1=O)CCCC2	0.4	0.0
Compound_429	COc1ccc2c(c1)[nH]cn2	0.85	1.0
Compound_430	Clc1ccc2c(c1)[nH]cn2	0.95	1.0
Compound_431	Cc1cc(O)c(c(c1)O)C	0.99	1.0
Compound_432	Clc1ccc(cc1)Cc1ccccc1C(=O)O	0.79	1.0
Compound_433	Cc1cc(O)cc(c1)C(C)(C)C	1.0	1.0
Compound_434	O=C1CCC(CC1)c1ccccc1	0.89	1.0
Compound_435	Nc1cccc2c1cc(cc2O)S(=O)(=O)O	0.98	1.0
Compound_436	COC(=O)CCCBr	0.97	1.0
Compound_437	COC(=O)C1=C(CC(=C(C1)Nc1ccccc1)C(=O)OC)Nc1ccccc1	0.25	0.0
Compound_438	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)N	0.9	1.0
Compound_439	CCCCCCCCCCCCCCCC(=O)NCCCN	0.35	0.0
Compound_440	C=CCCCCCC=C	0.94	1.0
Compound_441	COc1ccc(c2c1cccc2)N(=O)=O	1.0	1.0
Compound_442	COc1ccc2c(c1N(=O)=O)cccc2	0.99	1.0
Compound_443	CN1c2ccccc2CC(=O)c2c1cccc2	0.14	0.0
Compound_444	COc1ccc2c(c1O)CN(C)CCc1c(C(=O)C2)cc2OCOc2c1	0.26	0.0
Compound_445	O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1	0.04	0.0
Compound_446	COc1cc(C(=O)[O-])c(cc1OC)OC	0.04	0.0
Compound_447	Oc1ccc(c(c1)C(=O)C)O	0.99	1.0
Compound_448	OCCc1sc(=O)n(c1C)Cc1cnc(nc1N)C	0.02	0.0
Compound_449	CC(C1=CC(=O)C(=CC1=O)C)C	0.78	1.0
Compound_450	OC(=O)c1ccccc1F	0.81	1.0
Compound_451	Oc1ccc(c(c1)Cl)N(=O)=O	0.93	1.0
Compound_452	CC1(C)CCc2c1cccc2	0.85	1.0
Compound_453	OCN(C(=O)OC)CO	0.65	1.0
Compound_454	CCCCCCCCOC(=O)CCCCCCCCC(=O)[O-]	0.84	1.0
Compound_455	CN1CCCc2c1cccc2	0.19	0.0
Compound_456	O=c1nc[nH]c2c1cccc2	0.08	0.0
Compound_457	O=c1ccoc2c1cccc2	0.96	1.0
Compound_458	COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O	0.93	1.0
Compound_459	Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O	0.99	1.0
Compound_460	n1ccc(cc1)CCc1ccncc1	0.98	1.0
Compound_461	COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O	0.96	1.0
Compound_462	CCOc1ccc(cc1)CC(=O)[O-]	0.59	1.0
Compound_463	OC(=O)c1cc(C)c(c(c1)C)O	0.71	1.0
Compound_464	O=N(=O)c1c(C)cccc1O	0.98	1.0
Compound_465	COc1ccc(cc1Cl)N(=O)=O	0.99	1.0
Compound_466	COc1cccc(c1N(=O)=O)C(=O)O	0.3	0.0
Compound_467	COc1cc(OC)ccc1N(=O)=O	0.97	1.0
Compound_468	Nc1nc(=O)c2c([nH]1)nc(c(=O)[nH]2)C	0.03	0.0
Compound_469	Nc1nc(=O)c2c([nH]1)[nH]c(=O)c(=O)[nH]2	0.02	0.0
Compound_470	Clc1nc2c(n1C)c(=O)n(c(=O)n2C)C	0.08	0.0
Compound_471	C=C(c1ccccc1)C(=O)O	0.8	1.0
Compound_472	CC(=O)c1ccc(s1)C(=O)C	0.88	1.0
Compound_473	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@]2(O)C(=O)C)C)C)C1)C	0.23	0.0
Compound_474	O=C(C(=O)c1ccccn1)c1ccccn1	0.15	0.0
Compound_475	CCOC(=O)C1=C(NC(=O)C(Cl)Cl)[C@](CC=C1)(O)c1ccc(cc1)N(=O)=O	0.14	0.0
Compound_476	Nc1ccc(nc1)N(C)C	0.4	0.0
Compound_477	Nc1ccc(nc1)Nc1ccc(cn1)N	0.8	1.0
Compound_478	CCOc1cccc(c1O)C=O	0.95	1.0
Compound_479	OC(=O)c1ncn[nH]1	0.05	0.0
Compound_480	O=C(C(=O)c1ccco1)c1ccco1	0.34	0.0
Compound_481	c1cnc([nH]1)c1ncc[nH]1	0.3	0.0
Compound_482	C1=CCC2=C(C1)CC=CC2	0.92	1.0
Compound_483	O1CCc2c(C1)cccc2	0.93	1.0
Compound_484	C1COc2c(O1)cccc2	0.95	1.0
Compound_485	NNc1ccccn1	0.93	1.0
Compound_486	S=C=Nc1ccc(cc1)CSC(=NC)Nc1cccc(c1)C(F)(F)F	0.42	0.0
Compound_487	CCCCOC(=O)[C@@H]1CCC(=O)N1	0.05	0.0
Compound_488	CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1	0.29	0.0
Compound_489	Cc1ccc(c(c1)N)C(=O)c1ccccc1	0.92	1.0
Compound_490	c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1	0.96	1.0
Compound_491	OC(=O)CSCCC(=O)O	0.09	0.0
Compound_492	ClCCN(c1ccc2c(c1)cccc2)CCCl	0.97	1.0
Compound_493	[O-]C(=O)c1cc(=O)c2c(o1)cccc2	0.32	0.0
Compound_494	[O-]C(=O)CC12CC3CC(C2)CC(C1)C3	0.65	1.0
Compound_495	C1Cc2c(C1)c1ccccc1cc2	0.98	1.0
Compound_496	CCCCN1CCCCC1	0.42	0.0
Compound_497	CN1CCc2c(C1)cc1c(c2)OCO1	0.4	0.0
Compound_498	Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1	0.96	1.0
Compound_499	CCOC(=O)CC(=O)CC	0.64	1.0
Compound_500	COc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O	0.14	0.0
Compound_501	CC(CCCCCCOC(=O)c1ccccc1N)C	0.35	0.0
Compound_502	CCCCCCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCCCCCC	0.8	1.0
Compound_503	CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)NC(=O)N)CC	0.04	0.0
Compound_504	ClC(=O)Oc1cccc(c1)C(C)(C)C	0.96	1.0
Compound_505	NC(=O)C(OS(=O)(=O)O)(C)C	0.04	0.0
Compound_506	CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.72	1.0
Compound_507	Oc1ccc2c(c1)C(C)(C)CC2	0.95	1.0
Compound_508	CCOC(=O)[C-]1C(=O)c2c(C1=O)cccc2	0.83	1.0
Compound_509	C=CC(=O)OCc1ccccc1N(=O)=O	0.93	1.0
Compound_510	BrCc1c(Cl)ccc(c1Cl)Cl	0.88	1.0
Compound_511	CCCCOCCOC(=O)c1ccc(cc1)N	0.72	1.0
Compound_512	O1Cc2c(C1)cccc2	0.96	1.0
Compound_513	c1ccc2c(c1)OCC2	0.99	1.0
Compound_514	CC(c1cc(cc(c1C(=O)O)C(C)C)C(C)C)C	0.73	1.0
Compound_515	Cc1ccc(cc1)S(=O)(=O)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C	0.95	1.0
Compound_516	O=Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N=O	0.1	0.0
Compound_517	OC(=O)c1cc2c(o1)cccc2	0.83	1.0
Compound_518	O=S1(=O)OC2C(O1)OS(=O)(=O)O2	0.8	1.0
Compound_519	NS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)N	0.26	0.0
Compound_520	OCCOc1cccc(c1)O	0.97	1.0
Compound_521	Clc1ccc2c(c1)nc(cc2)C	0.99	1.0
Compound_522	ClC(C(=O)OC(C)(C)C)Cl	0.96	1.0
Compound_523	Cc1ccc2c(n1)[nH]ccc2=O	0.1	0.0
Compound_524	O=C1c2cc(ccc2C(=O)c2c1cccc2)Cc1ccc(cc1)Cc1ccccc1	1.0	1.0
Compound_525	Clc1nc(nc(n1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1	0.29	0.0
Compound_526	O=c1ccocc1O	0.31	0.0
Compound_527	OCCNC(=O)c1ccccc1N	0.02	0.0
Compound_528	CCOC(=O)Cc1cccn1C	0.48	0.0
Compound_529	NC(C(=O)O)/C=C/OCC[NH3+]	0.01	0.0
Compound_530	Oc1ccc(c(c1)O)C	0.99	1.0
Compound_531	Cc1ccc(c(c1)S)S	0.79	1.0
Compound_532	OC(=O)c1cccc(c1)c1cccc(c1O)NN=C1C(=NN(C1=O)c1ccc(c(c1)C)C)C	0.03	0.0
Compound_533	Cc1cc(O)c(cc1C)C	0.98	1.0
Compound_534	C=CCOC(=O)c1c(C(=O)OCC=C)c(Br)c(c(c1Br)Br)Br	0.93	1.0
Compound_535	COc1ccc(cc1N)C(=O)Nc1ccc(cc1)C(=O)N	0.87	1.0
Compound_536	C[C@H]([C@@H](C(=O)N)N)O	0.01	0.0
Compound_537	CCC(=O)c1cc(OC)ccc1O	0.89	1.0
Compound_538	C=CN1CCNC1=O	0.04	0.0
Compound_539	CC(C(C(=O)O)(C)C)C	0.69	1.0
Compound_540	CC1OCCO1	0.83	1.0
Compound_541	CN1CCC(CC1)(O)c1ccccc1	0.0	0.0
Compound_542	C=Cc1ccc(cc1)Oc1ccccc1	0.98	1.0
Compound_543	CSS(=O)(=O)c1ccc(cc1)C	0.93	1.0
Compound_544	OC1CC2CC1CC2	0.93	1.0
Compound_545	COC(=O)c1ccc(cc1)c1ccc(cc1)C	0.98	1.0
Compound_546	Oc1cc(ccc1C(=O)c1ccccc1C(=O)O)N1CCCC1	0.18	0.0
Compound_547	OCC(c1ccccn1)CO	0.19	0.0
Compound_548	O=C[C@H]1CC[C@H]2C[C@@H]1C2(C)C	0.55	1.0
Compound_549	O=C1[C@@H](N)[C@@H]2N1C(=C(CS2)CSc1nnn(n1)C)C(=O)O	0.02	0.0
Compound_550	CNC(=O)CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.01	0.0
Compound_551	CNC(=O)CNC(=O)c1cc(cc(c1)N(=O)=O)C(=O)O	0.02	0.0
Compound_552	C1CCC(CC1)NC(=NC1CCCCC1)N1CCOCC1	0.15	0.0
Compound_553	OC(=O)C1=CC(=O)C(=O)C(=C(O)O)O1	0.15	0.0
Compound_554	O=C(n1cncc1)OC(C)(C)C	0.79	1.0
Compound_555	CCCCCc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.72	1.0
Compound_556	CCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.95	1.0
Compound_557	CCCCCc1ccc(cc1)C(=O)Cl	0.97	1.0
Compound_558	CCCCCCc1ccc(cc1)C=O	0.87	1.0
Compound_559	CCOC(=O)C(SC)(C)C	0.94	1.0
Compound_560	CN(C(=S)SC(c1ccccc1)SC(=S)N(C)C)C	0.94	1.0
Compound_561	O=C1c2c(cccc2C(=O)c2c1cccc2NC(=O)c1ccccc1)Nc1nc(nc(n1)c1ccccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1	0.07	0.0
Compound_562	COCc1cnc(nc1N)CC	0.45	0.0
Compound_563	CCCCOCNC(=O)NCOCCCC	0.91	1.0
Compound_564	CCCC(=O)c1ccc(cc1)Br	0.98	1.0
Compound_565	O=C(c1ccccc1)OCCSc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1	0.89	1.0
Compound_566	CSc1nc(Cl)ccn1	0.84	1.0
Compound_567	CCOc1ccc2c3c1c(OC)ccc3c(=O)n(c2=O)C	0.45	0.0
Compound_568	N[C@H](C(=O)O)CSCSC[C@@H](C(=O)O)N	0.06	0.0
Compound_569	O=Cc1cscc1	0.9	1.0
Compound_570	OCCNc1ccc(cc1)O	0.03	0.0
Compound_571	COc1ccc(cc1N)S(=O)(=O)F	0.96	1.0
Compound_572	OCN(C(=O)OC(C)C)CO	0.52	1.0
Compound_573	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1nc(nc(n1)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.26	0.0
Compound_574	OC(=O)c1cc(C)cc(c1)C	0.7	1.0
Compound_575	OC[C@H]1O[C@@H](O[C@@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O	0.37	0.0
Compound_576	Cc1cc(cc(c1)C(=O)O)C(=O)O	0.27	0.0
Compound_577	CCOc1c(OCC)c(OCC)c(c2c1COC2=O)N(=O)=O	0.59	1.0
Compound_578	NCC(=O)c1ccc(c(c1)O)O	0.08	0.0
Compound_579	OC(=O)c1occ(c(=O)c1)O	0.16	0.0
Compound_580	OC(=O)c1ccc(cc1)F	0.79	1.0
Compound_581	C=C1CCC(CC1)C(=C)C	0.92	1.0
Compound_582	CC(=O)CS(=O)(=O)C	0.79	1.0
Compound_583	BrCC(=O)c1cccc(c1)OC	0.99	1.0
Compound_584	NC(=NNCCOc1c(Cl)cccc1Cl)N	0.17	0.0
Compound_585	OCNc1nc(NCO)nc(n1)N	0.56	1.0
Compound_586	OCC(NC(=O)C(=C)C)(CO)CO	0.19	0.0
Compound_587	O=Cc1cccnc1	0.68	1.0
Compound_588	CCCCCc1cc(O)cc(c1)O	0.97	1.0
Compound_589	CCCCCCCc1cc(O)cc(c1)O	0.98	1.0
Compound_590	O=C(C(=O)O)Nc1ccccc1	0.37	0.0
Compound_591	O=C(C(F)(F)F)Oc1ccccc1	0.96	1.0
Compound_592	O=C(c1ccc(c(c1)N)N)c1ccc(c(c1)N)N	0.85	1.0
Compound_593	O=C1C=CC(=Nc2ccc(cc2)O)C=C1	0.95	1.0
Compound_594	CCCSC(C)C	0.84	1.0
Compound_595	C=CCCCCCCCCC(=O)C	0.98	1.0
Compound_596	COc1cc(OC)cc(c1)O	0.96	1.0
Compound_597	CNCCc1ccc(c(c1)O)O	0.01	0.0
Compound_598	c1ccc(cc1)C#Cc1ccccc1	0.98	1.0
Compound_599	COC(C(=O)OC)C(=O)OC	0.49	0.0
Compound_600	COC(C(=O)N)C(=O)N	0.03	0.0
Compound_601	COc1c(Cl)ncnc1Cl	0.99	1.0
Compound_602	COc1c(N)ncnc1Cl	0.92	1.0
Compound_603	COc1c(OC)ncnc1N	0.17	0.0
Compound_604	COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.08	0.0
Compound_605	OC(=O)c1ccccc1C(=O)c1cccc2c1cccc2	0.82	1.0
Compound_606	CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-])C	0.99	1.0
Compound_607	OCCc1cccc(c1)OC	0.94	1.0
Compound_608	ON=C(c1cccc(c1)N(=O)=O)N	0.66	1.0
Compound_609	O=C1CCCCCC1	0.84	1.0
Compound_610	COC(=O)CCCCCCCCCCCCC(=O)OC	0.6	1.0
Compound_611	O=C1CCCCCCC1	0.97	1.0
Compound_612	O=C(CCC(=O)O)CCC(=O)O	0.36	0.0
Compound_613	Brc1cc2OCOc2cc1C	0.99	1.0
Compound_614	CCCCC(=O)CCCC	0.99	1.0
Compound_615	Cc1cc(C)c(c(c1)C)S(=O)(=O)n1cncc1	0.89	1.0
Compound_616	Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O	0.05	0.0
Compound_617	CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O	0.95	1.0
Compound_618	OC(=O)Cc1c(c2ccccc2)c(nn1c1ccccc1)c1ccccc1	0.02	0.0
Compound_619	N#CCc1c(c2ccccc2)c(nn1c1ccccc1)c1ccccc1	0.8	1.0
Compound_620	OCNC(=O)OCC	0.68	1.0
Compound_621	CC(=O)C(C(C(=O)C)C(=O)C)C(=O)C	0.76	1.0
Compound_622	Clc1ccc(cc1)C(=O)c1ccc(cc1Cl)N(=O)=O	0.89	1.0
Compound_623	ClC(=O)c1cc(Cl)c(c(c1O)Cl)Cl	0.98	1.0
Compound_624	Clc1ccc(cc1)C(=O)c1ccc(cc1Cl)N	0.97	1.0
Compound_625	ClCc1ccc(cc1Cl)N(=O)=O	0.47	0.0
Compound_626	Clc1ccc(c(c1)Cl)Cc1ccc(cc1Cl)N(=O)=O	0.67	1.0
Compound_627	CCCCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1cccc2)c1c(C)n(c2c1cccc2)CCCC	0.68	1.0
Compound_628	CCCCCCCCn1c2ccccc2c(c1C)C1(OC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)c1c(C)n(c2c1cccc2)CCCCCCCC	0.5	0.0
Compound_629	O=C1OCC(=O)OC1	0.69	1.0
Compound_630	O=C/C(=C/Cc1ccccc1)/c1ccccc1	0.97	1.0
Compound_631	CC(Oc1cccc2c1cccc2)(C)C	1.0	1.0
Compound_632	CC1=CC(CCC1)(C)C	0.56	1.0
Compound_633	NC(=O)NNc1ccc(cc1)C	0.32	0.0
Compound_634	COC(=O)CCCSCCCC(=O)OC	0.84	1.0
Compound_635	COC(=O)c1cc(OC)c(c(c1N)OC)OC	0.78	1.0
Compound_636	ClCC=C(C)C	0.64	1.0
Compound_637	OCCC(=O)O	0.32	0.0
Compound_638	CCOc1cc(OCC)cc(c1)Cl	0.92	1.0
Compound_639	COc1c(Cl)ccc(c1Cl)Cl	0.99	1.0
Compound_640	OCCOc1ccc(cc1)NC(=O)C	0.07	0.0
Compound_641	CCC(c1cc(Cc2cc(cc(c2O)C(CC)(C)C)C(CC)(C)C)c(c(c1)C(CC)(C)C)O)(C)C	0.96	1.0
Compound_642	N#Cc1cc(O)c(c2c1cccc2)N	0.98	1.0
Compound_643	Cc1cc(c(s1)C(=O)C)C	0.86	1.0
Compound_644	O=C1CN=C(N1)N	0.08	0.0
Compound_645	O=C1CNC(=S)N1	0.1	0.0
Compound_646	Cc1ccc(cc1)C(=O)C(C)C	0.99	1.0
Compound_647	NCCNc1cccc2c1c(ccc2)S(=O)(=O)O	0.25	0.0
Compound_648	C[C@@H]1CCC[C@@H]([NH2+]1)C	0.03	0.0
Compound_649	O=C1CCNC(=O)N1	0.06	0.0
Compound_650	Nc1ncnc(n1)N	0.97	1.0
Compound_651	Cc1cc(O)cc(c1)O	0.99	1.0
Compound_652	O=N(=O)c1cc(ccc1N)S(=O)(=O)[O-]	0.87	1.0
Compound_653	Cc1ccc(c(c1)N(=O)=O)C(=O)Cl	0.82	1.0
Compound_654	Nc1cc(cc(c1)N)N(=O)=O	0.98	1.0
Compound_655	OC(=O)c1c(Cl)cc(cc1Cl)Cl	0.95	1.0
Compound_656	Clc1ccc(cc1)n1c(C)ccc1C	0.95	1.0
Compound_657	CCCC(=O)C(=O)OCC	0.9	1.0
Compound_658	CCc1cc(Cc2cc(C(C)C)c(c(c2)C(C)C)N)cc(c1N)CC	0.9	1.0
Compound_659	CNC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3	0.01	0.0
Compound_660	OC(=O)CCN(=O)=O	0.12	0.0
Compound_661	CCOC(=O)/C=C/c1ccc(cc1)N	0.93	1.0
Compound_662	Nc1cnccn1	0.73	1.0
Compound_663	C1CCSCS1	0.89	1.0
Compound_664	CN(C1CCNCC1)C	0.02	0.0
Compound_665	O=C1C=CC(=O)N1c1ccc(c2c1cccc2)Nc1ccccc1	0.19	0.0
Compound_666	NC1CCN(CC1)Cc1ccccc1	0.02	0.0
Compound_667	CCCCOc1cc(N2CCOCC2)c(cc1[N+]#N)OCCCC	0.1	0.0
Compound_668	OC(=O)CCNCCC(=O)O	0.02	0.0
Compound_669	COCCNc1c(C)cccc1C	0.25	0.0
Compound_670	C1CNCCNC1	0.09	0.0
Compound_671	O=N(=O)NCCNN(=O)=O	0.3	0.0
Compound_672	OC(=O)c1c(N)cccc1N(=O)=O	0.46	0.0
Compound_673	NCCCCC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1	0.01	0.0
Compound_674	CCCOCOCCC	0.98	1.0
Compound_675	CCOP(=O)(OCC)OCC#N	0.97	1.0
Compound_676	N#CCCCC(=C)C	0.78	1.0
Compound_677	N#CCCCC(=C)CCCC#N	0.98	1.0
Compound_678	O=N(=O)c1ccc2c(c1)n[nH]c2Cl	0.97	1.0
Compound_679	CCCN(c1ccc(cc1)[N+]#N)CCC	0.77	1.0
Compound_680	CC[C@@H](OS(=O)(=O)C)C	0.77	1.0
Compound_681	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.08	0.0
Compound_682	CCCCCCc1ccc(cc1)C(=O)Cl	0.98	1.0
Compound_683	CCCCCCCc1ccc(cc1)C(=O)Cl	0.98	1.0
Compound_684	CCCCCCCCc1ccc(cc1)C(=O)Cl	0.98	1.0
Compound_685	CNc1nnc(s1)C(C)(C)C	0.81	1.0
Compound_686	CC(=O)Nc1ccc(c(c1)Cl)NC(=O)C	0.85	1.0
Compound_687	CC(=CCn1ccc2c1cccc2)C	0.48	0.0
Compound_688	Nc1cc(C)c(c(c1)S(=O)(=O)O)C	0.66	1.0
Compound_689	CC(=O)O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)C)C)C	0.26	0.0
Compound_690	Cc1ccc2c(c1)n(=O)nc(n2)N(C)C	0.35	0.0
Compound_691	NCCOc1ccc(cc1)O	0.3	0.0
Compound_692	CCOC(=O)/C=C/c1ccccc1OCC	0.97	1.0
Compound_693	Brc1ccc2c(c1)ccc1c2ccc2c1ccc(c2)Br	1.0	1.0
Compound_694	COc1ccc(cc1Cl)Br	0.99	1.0
Compound_695	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	0.91	1.0
Compound_696	CCCCCCCCCCC(=O)OC(C)C	0.9	1.0
Compound_697	O=C=NCCCCCCn1c(=O)oc(=O)n(c1=O)CCCCCCN=C=O	0.02	0.0
Compound_698	Oc1cccc(c1)Oc1nc(N)nc(n1)Cl	0.69	1.0
Compound_699	S=c1[nH]nc(s1)SCCCCSc1n[nH]c(=S)s1	0.6	1.0
Compound_700	CCCc1ccc(cc1)OC(=O)c1ccc(cc1)OC	0.99	1.0
Compound_701	CCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC	0.96	1.0
Compound_702	CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C	0.97	1.0
Compound_703	CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)CCC	0.96	1.0
Compound_704	COc1ccc(cc1N(=O)=O)NC(=O)C	0.57	1.0
Compound_705	CCc1ccc(cc1)C(=O)C1CC1	0.97	1.0
Compound_706	OCCOCCOCCOCCOC(C)C	0.93	1.0
Compound_707	N#Cc1ccc(cc1)c1ccc(cc1)C	0.97	1.0
Compound_708	CC(=O)Nc1ccc(c(c1)C(=O)O)N	0.09	0.0
Compound_709	CCC(c1cc(ccc1OCC(=O)Nc1ccc(c(c1)N)Cl)C(CC)(C)C)(C)C	0.7	1.0
Compound_710	CCCCCCCCCCCC(=O)c1ccc(cc1)C	0.87	1.0
Compound_711	O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(CP(=O)(O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.05	0.0
Compound_712	CN(CCN1CCN(CC1)C)CCN(C)C	0.07	0.0
Compound_713	CCCCOP(=O)(O)O	0.86	1.0
Compound_714	Clc1cocc1	0.99	1.0
Compound_715	CCCCCCCCCCCCCCCCCC(=O)N(CCC(=O)O)CCC(=O)O	0.11	0.0
Compound_716	CCCCSc1ncnc2c1[nH]cn2	0.1	0.0
Compound_717	CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_718	NCc1cccc(c1)OC	0.24	0.0
Compound_719	CC(Br)(C)C	0.99	1.0
Compound_720	CCCCCCCCCCCCCOC(=O)CCS	0.98	1.0
Compound_721	CCCCCCCCCCCCCOC(=O)CS	0.96	1.0
Compound_722	CCCCCCCCCCCc1nccn1CCc1nc(N)nc(n1)N	0.13	0.0
Compound_723	CCc1nc(cn1CCc1nc(N)nc(n1)N)C	0.07	0.0
Compound_724	CCC(Br)(C)C	0.99	1.0
Compound_725	COc1ccc(cc1C)N(=O)=O	0.98	1.0
Compound_726	OC(C(Br)(Br)Br)O	0.73	1.0
Compound_727	CC1(C)OC1(C)C	0.94	1.0
Compound_728	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccccc1c1ccc(cc1)C(C)C	0.91	1.0
Compound_729	CCC(c1cc(ccc1OCCCC(=O)Cl)C(CC)(C)C)(C)C	0.92	1.0
Compound_730	CCC(c1cc(ccc1OCCCC(=O)O)C(CC)(C)C)(C)C	0.8	1.0
Compound_731	CC(=O)CCCC(O)(C)C	0.27	0.0
Compound_732	CC(COC(=O)CC(=O)OCC(C)C)C	0.7	1.0
Compound_733	O=CCCCC(OC)OC	0.88	1.0
Compound_734	COC(=O)c1cccc(c1)Oc1ccccc1	0.96	1.0
Compound_735	Clc1ccc(c(c1)C(=O)O)Cl	0.95	1.0
Compound_736	CCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.97	1.0
Compound_737	CCCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.98	1.0
Compound_738	ClC(C(=O)c1ccc(cc1)C(C)(C)C)Cl	0.99	1.0
Compound_739	OC(=O)CCN1C(=O)N(C(C1=O)(C)C)CCC(=O)O	0.01	0.0
Compound_740	COc1cc(ccc1N(=O)=O)C(=O)O	0.37	0.0
Compound_741	COC(=O)c1cc(OC)c(c(c1N(=O)=O)OC)OC	0.84	1.0
Compound_742	OCCCCCCCCBr	0.92	1.0
Compound_743	O=C1OC(=O)c2c3c1cccc3ccc2Cl	0.98	1.0
Compound_744	ClCCn1c(=O)[nH]c2c(c1=O)cccc2	0.02	0.0
Compound_745	Cc1cccc(c1)N(C(=S)Oc1ccc2c(c1)C1CCC2C1)C	0.92	1.0
Compound_746	CCOC(=O)c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1	0.98	1.0
Compound_747	Clc1sc(c(n1)Cl)Cl	0.98	1.0
Compound_748	CC(=O)N1CN(CN(CN(C1)N(=O)=O)C(=O)C)N(=O)=O	0.82	1.0
Compound_749	O=NN1CN(CN(CN(C1)C(=O)C)N(=O)=O)C(=O)C	0.84	1.0
Compound_750	CSc1ccc2c(c1)sc(n2)N	0.94	1.0
Compound_751	COc1ccc(c(c1)N)C	0.98	1.0
Compound_752	CC1(C)CCC(C1)(C)C	0.9	1.0
Compound_753	CCCCc1ncc(nc1C)C	0.29	0.0
Compound_754	O=C(CC(C)(C)C)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C	0.05	0.0
Compound_755	NCCc1c[nH]c2c1cc(O)c(c2)O	0.02	0.0
Compound_756	NNC(=O)CCSSCCC(=O)NN	0.54	1.0
Compound_757	CC(CCOC(=O)c1cccnc1)C	0.34	0.0
Compound_758	[O-]C(=O)C1(CCC1)c1ccc(cc1)Cl	0.83	1.0
Compound_759	ClCCCOP(OCCCCl)OCCCCl	0.98	1.0
Compound_760	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(C#N)cc(cc1N(=O)=O)N(=O)=O)Cc1ccccc1	0.68	1.0
Compound_761	COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1	0.08	0.0
Compound_762	c1ccc(nc1)n1cccc1	0.33	0.0
Compound_763	CC(=C)COCCOCC(=C)C	0.71	1.0
Compound_764	NCCCOCCCCCC(C)C	0.74	1.0
Compound_765	Nc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)N	0.96	1.0
Compound_766	COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=O)Nc1c2cccc1)C	0.01	0.0
Compound_767	Nc1nc[nH]c1C#N	0.36	0.0
Compound_768	O=C1OC(c2c1cccc2)(c1cc(C)c(cc1C)O)c1cc(C)c(cc1C)O	0.98	1.0
Compound_769	CC(=O)Nc1cccc2c1C(=O)c1cccc3c1c2ns3	0.64	1.0
Compound_770	CC(c1c(O)ccc(c1C)Cl)C	0.99	1.0
Compound_771	Oc1cc(C(C)C)c(c(c1)C)Cl	0.99	1.0
Compound_772	CC(c1c(O)c(Cc2cc(Cl)c(c(c2O)C(C)C)C)cc(c1C)Cl)C	0.97	1.0
Compound_773	Oc1cc(C(C)C)c(c(c1Cc1c(O)cc(c(c1C)Cl)C(C)C)C)Cl	0.98	1.0
Compound_774	c1ccc(cc1)c1cc2ccc3c4c2c(c1)ccc4ccc3	0.99	1.0
Compound_775	Clc1cc(NC2=NC(=O)c3c2cccc3)c(cc1NC1=NC(=O)c2c1cccc2)Cl	0.05	0.0
Compound_776	CCC(C(=O)O)(C(=O)O)CC	0.24	0.0
Compound_777	N#CCCN(c1ccc(c(c1)C)N/N=C\1/C=CC(=CC1=O)N(=O)=O)CCOC(=O)C	0.14	0.0
Compound_778	O=C1CC[C@H](N1)C(=O)Oc1ccc(cc1)N(=O)=O	0.1	0.0
Compound_779	O=C1c2ccccc2C(=O)C1(O)C1(O)C(=O)c2c(C1=O)cccc2	0.95	1.0
Compound_780	O=CCCCC(O)O	0.41	0.0
Compound_781	CC(CCCCCCCCCc1ccccc1)C	0.56	1.0
Compound_782	OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.31	0.0
Compound_783	CC1(C)OC(C(O1)COS(=O)(=O)c1ccc(cc1)C)COS(=O)(=O)c1ccc(cc1)C	0.91	1.0
Compound_784	O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.34	0.0
Compound_785	COc1ccc(cc1)CC(=O)NCCC1=CCCCC1	0.12	0.0
Compound_786	COc1ccc(cc1)CC1=NCCC2=C1CCCC2	0.31	0.0
Compound_787	COc1cc(N(=O)=O)c(cc1OC)Br	0.95	1.0
Compound_788	CC(=O)Oc1ccc(cc1)C(=O)N	0.47	0.0
Compound_789	CCOC(=O)C(=O)c1c[nH]c2c1cccc2	0.76	1.0
Compound_790	OC(=O)c1ccc(cc1Cl)S(=O)(=O)O	0.64	1.0
Compound_791	Oc1ccc2c(c1)c1CCNC(=O)c1[nH]2	0.02	0.0
Compound_792	CC(c1ccc2c(c1)cccc2C(C)C)C	1.0	1.0
Compound_793	CCOC(=O)CNC(=O)C(C(C)C)(C(C)C)C	0.27	0.0
Compound_794	CN(C(=O)C(C(C)C)(C(C)C)C)C	0.56	1.0
Compound_795	CCNC(=O)C(C(C)C)(C(C)C)C	0.45	0.0
Compound_796	CCNC(=O)C(C(C)C)(CC)CC	0.5	0.0
Compound_797	CCN(C(=O)C(C(C)C)(CC)CC)CC	0.5	0.0
Compound_798	OCC(NC(=O)C(C(C)C)(C(C)C)C)(C)C	0.1	0.0
Compound_799	CCNC(=O)C(CC(C)C)(CC(C)C)C	0.38	0.0
Compound_800	CC(C(C(=O)Cl)(C(C)C)C)C	0.96	1.0
Compound_801	COc1ccc2c(c1)ccc(c2)Br	1.0	1.0
Compound_802	COc1ccc2c(c1)CCC2=O	0.95	1.0
Compound_803	ClC(=O)c1cc(=O)c2c(o1)cccc2	0.83	1.0
Compound_804	Oc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C	0.66	1.0
Compound_805	C[C@@H]1CC[C@H](C=C1)C(=C)C	0.66	1.0
Compound_806	CC(CCCCCCCCCOC(=O)C(=C)C)C	0.98	1.0
Compound_807	CCCCCCCCCCCCCCCOCCCCCCCCCCCCCCC	0.96	1.0
Compound_808	CC(=C)C(=O)Oc1ccc(c(c1Br)Br)Br	0.85	1.0
Compound_809	O=C(c1cc(C(=O)O)c(cc1C(=O)OCCOC(=O)C(=C)C)C(=O)O)OCCOC(=O)C(=C)C	0.61	1.0
Compound_810	O=C1NC(=O)NC(=O)C1(Br)Br	0.2	0.0
Compound_811	CCC(C(=O)N)(CC)Br	0.46	0.0
Compound_812	O=C(N1CCOCC1)C(=C)C	0.3	0.0
Compound_813	ClC(SC(Cl)Cl)Cl	0.93	1.0
Compound_814	N#CC1(O)CCCC1	0.74	1.0
Compound_815	C1CN1c1nc(nc(n1)N1CC1)N1CC1	0.27	0.0
Compound_816	OC(=O)[C@H](Cc1ccccc1C)N	0.0	0.0
Compound_817	CCCCCCCCOC(=O)[C@@H](O)C	0.86	1.0
Compound_818	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)C(C)(C)C)C)C	0.24	0.0
Compound_819	CC(C1(CCCCC1)C(=O)N(C)C)C	0.81	1.0
Compound_820	CCNC(=O)C1(CCCCC1)C(C)C	0.29	0.0
Compound_821	COc1ccc(cc1)/C=C\1/N=C(OC1=O)c1ccc(cc1)C1=N/C(=C/c2ccc(cc2)OC)/C(=O)O1	0.36	0.0
Compound_822	Brc1c[nH]c(=O)[nH]c1=O	0.05	0.0
Compound_823	NC(=N)NCO	0.59	1.0
Compound_824	BrCC(=O)C12CC3CC(C2)CC(C1)C3	0.94	1.0
Compound_825	CCCCCOC(=O)CCCC(=O)OCCCCC	0.89	1.0
Compound_826	CCCCCCC(CC)(CC)O	0.8	1.0
Compound_827	Oc1ccc(cc1)C(=O)c1ccncc1	0.99	1.0
Compound_828	COCCOC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCC#N	0.38	0.0
Compound_829	OCCNCCN(CC)CC	0.71	1.0
Compound_830	OCNC#N	0.81	1.0
Compound_831	N#CC1=CCN(CC1)Cc1ccccc1	0.06	0.0
Compound_832	COC(=O)c1cc(Cl)ccc1N(=O)=O	0.88	1.0
Compound_833	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC	0.98	1.0
Compound_834	CC(=O)Nc1ccc(c(c1)N(=O)=O)O	0.14	0.0
Compound_835	COC(=O)C(c1ccc(cc1)O)c1ccc(cc1)O	0.97	1.0
Compound_836	CCCCNC(=O)OCCOC(=O)C(=C)C	0.43	0.0
Compound_837	CCC(C(=O)OC(C)C)CC	0.92	1.0
Compound_838	CCCCOC(=O)C(CC)CC	0.95	1.0
Compound_839	CCCOCCC#N	0.97	1.0
Compound_840	ClC(=O)OC=C	0.97	1.0
Compound_841	OCCCCCCCCCCCl	0.97	1.0
Compound_842	N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N	0.83	1.0
Compound_843	ClC=C(C)C	0.84	1.0
Compound_844	ICC(C)C	0.95	1.0
Compound_845	CC(=C)CO	0.65	1.0
Compound_846	CCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCC	0.41	0.0
Compound_847	CCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCC	0.95	1.0
Compound_848	CCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCC	0.95	1.0
Compound_849	OC(=O)c1cc(Cl)cc(c1)Cl	0.96	1.0
Compound_850	O=c1cc(C)c2c(o1)cc(cc2)OP(=O)(Oc1ccc2c(c1)oc(=O)cc2C)O	0.54	1.0
Compound_851	CC(=C)C(=C)C	0.94	1.0
Compound_852	Clc1ccc(c(n1)C(=O)c1ccccc1Cl)N(=O)=O	0.66	1.0
Compound_853	CCCCOC(=O)c1cc(I)c(c(c1)I)O	0.96	1.0
Compound_854	CCC(COC(=O)C(=C)C)CC	0.93	1.0
Compound_855	ClC(=O)CCCOc1ccccc1	0.8	1.0
Compound_856	Clc1cccc(n1)Br	1.0	1.0
Compound_857	CCOC(=O)c1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3c(cc2C)Br	0.93	1.0
Compound_858	OC(=O)c1cc(ccc1C(=O)O)OS(=O)(=O)c1ccccc1	0.65	1.0
Compound_859	Cc1cc(C)c2c(n1)[nH]c(=O)cc2	0.05	0.0
Compound_860	C=CC(=O)OCCCC(C)C	0.96	1.0
Compound_861	COc1ccc2c(c1C(=O)Cl)cccc2	1.0	1.0
Compound_862	OC(=O)c1ccc(c(c1)Cl)Cl	0.93	1.0
Compound_863	CCC(=O)O[C@@H]1CCC[C@@H](C1)C(C)C	0.79	1.0
Compound_864	OC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)N	0.06	0.0
Compound_865	CCSC(C)C	0.84	1.0
Compound_866	O=N(=O)c1c(c(cc(c1c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O	1.0	1.0
Compound_867	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)N)Cl)C(CC)(C)C)(C)C	0.17	0.0
Compound_868	Cc1n[nH]c(c1n1c(=O)c2cccc3c2c(c1=O)ccc3Br)C	0.06	0.0
Compound_869	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C	0.09	0.0
Compound_870	OC(=O)CCC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1OC(=O)CCC(=O)O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.4	0.0
Compound_871	CCC1=NC(CO1)(C)C	0.18	0.0
Compound_872	COC(=O)c1cc(=O)c2c(o1)cccc2OCC(COc1cccc2c1c(=O)cc(o2)C(=O)OC)O	0.4	0.0
Compound_873	COC(=O)[C@H](Cc1ccc(cc1)OC(C)(C)C)N	0.12	0.0
Compound_874	O=C(Nc1ccccn1)Cc1ccc(cc1)c1ccccc1	0.33	0.0
Compound_875	Clc1ccc(nc1Cl)C(Cl)(Cl)Cl	0.96	1.0
Compound_876	CCCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)NC(=O)CC(=O)c1ccccc1	0.46	0.0
Compound_877	O=c1cc[nH]cc1S(=O)(=O)O	0.1	0.0
Compound_878	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc2c1[nH]cc2	0.63	1.0
Compound_879	OCc1ccc(cc1)OC(C)(C)C	0.65	1.0
Compound_880	NCCNCCNCc1ccc(cc1)O	0.1	0.0
Compound_881	Oc1ccc2c(c1)ccc1c2oc2c3ccc(=O)cc3ccc2c1c1ccccc1C(=O)O	0.99	1.0
Compound_882	O=C1CCCC2C1C1C=CC2C1	0.98	1.0
Compound_883	CCP(=O)(O)C	0.28	0.0
Compound_884	Cc1c(C)c(C)c(c(c1C)Br)C	0.99	1.0
Compound_885	ClCC(c1ccccc1)(C)C	0.97	1.0
Compound_886	CCOS(=O)(=O)c1ccccc1	0.9	1.0
Compound_887	CC(OC(=O)CCCOc1ccc(cc1Cl)Cl)C	0.87	1.0
Compound_888	CCCCCc1ccc(cc1)C(=C)c1ccc(cc1)OC	0.61	1.0
Compound_889	O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C=CC(=O)O	0.06	0.0
Compound_890	COCCCNc1cc(C)c(c(n1)NCCCOC)C#N	0.02	0.0
Compound_891	Nc1ccc(c(n1)N)C	0.47	0.0
Compound_892	CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	0.97	1.0
Compound_893	O=C(N(C)C)Oc1cccnc1	0.48	0.0
Compound_894	OCc1ccccc1I	0.43	0.0
Compound_895	NNC(=O)C(=O)N	0.08	0.0
Compound_896	CCOC(=O)c1nc[nH]c1C	0.53	1.0
Compound_897	CC(NC1CCCCC1)(C)C	0.07	0.0
Compound_898	IN1C(=O)CCC1=O	0.53	1.0
Compound_899	Clc1ccc2c(c1)sc(=S)[nH]2	0.91	1.0
Compound_900	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	0.82	1.0
Compound_901	BrCCC=C	0.92	1.0
Compound_902	CCCCCCCCCCCCCCCCCCOC(=O)Cl	0.99	1.0
Compound_903	CCCCCCCCNCCN(CCCCCCCC)CCN	0.76	1.0
Compound_904	CC(=O)c1ccc(cc1)N1CC[NH2+]CC1	0.03	0.0
Compound_905	O=C1C=CC(=C/C/1=N/Nc1ccccc1N(=O)=O)C(CC(C)(C)C)(C)C	0.55	1.0
Compound_906	OCCN(Cc1cc(CN(CCO)CCO)c(c(c1)CN(CCO)CCO)O)CCO	0.01	0.0
Compound_907	CNC(=S)NNC(=O)C(C)(C)C	0.4	0.0
Compound_908	O=C1NC(=O)c2c1c(O)ccc2O	0.21	0.0
Compound_909	COc1c(Br)cc(cc1Br)C	0.99	1.0
Compound_910	O=C1CC2C(C1)CC(=O)C2	0.87	1.0
Compound_911	CCC(C(C(=O)O)(C)C)c1ccc2c(c1)ccc(c2)OC	0.81	1.0
Compound_912	CCc1c(C)c[nH]c1C	0.49	0.0
Compound_913	CCCN(c1cccc(c1)NC(=O)C)CCC	0.47	0.0
Compound_914	c1ccc2c(c1)C(=C1c3ccccc3Oc3c1cccc3)c1c(O2)cccc1	0.94	1.0
Compound_915	c1ccc(cn1)c1cnc[nH]1	0.7	1.0
Compound_916	Clc1cc(c(c(c1C)Cl)N)S(=O)(=O)O	0.4	0.0
Compound_917	CCN(c1ccc2c(c1)Oc1c(C32c2ccccc2C(=O)N3c2ccccc2Cl)ccc(c1)N(CC)CC)CC	0.4	0.0
Compound_918	c1ccc(cc1)c1c2ccccc2c(c2c1c(c1ccccc1)c1ccccc1c2c1ccccc1)c1ccccc1	0.99	1.0
Compound_919	OC(=O)c1c(C(=O)O)c(C(=O)O)c(c(c1C(=O)O)C(=O)O)C(=O)O	0.46	0.0
Compound_920	COC(=O)c1cc(Br)cc(c1)C(=O)OC	0.97	1.0
Compound_921	OC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1	0.51	1.0
Compound_922	N#Cc1ccc2c(c1)sc1c(c2=O)cccc1	0.96	1.0
Compound_923	N#Cc1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1	0.85	1.0
Compound_924	O=C1c2ccc(cc2S(=O)(=O)c2c1cccc2)c1n[nH]nn1	0.55	1.0
Compound_925	Clc1cc(cc(c1O)Cl)NS(=O)(=O)c1ccccc1	0.7	1.0
Compound_926	CCC(=O)c1cccc(c1)C	0.93	1.0
Compound_927	COc1c(OC)c(OC)c2c(c1OC)n(C)c1c(c2=O)cccc1	0.24	0.0
Compound_928	O=C(OC(C)(C)C)NC(=O)OC(C)(C)C	0.62	1.0
Compound_929	Nc1cc(ccc1c1ccc(cc1)N(=O)=O)N(=O)=O	0.99	1.0
Compound_930	CCOC(=O)N1CCC2(CC1)OCCO2	0.14	0.0
Compound_931	O=C1c2c(cc(c(c2C(=O)c2c1c(cc(c2O)N(=O)=O)N(=O)=O)O)N(=O)=O)N(=O)=O	0.77	1.0
Compound_932	O=N(=O)c1cc(cc(c1CCc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.96	1.0
Compound_933	CCCCCC1C(=O)CCC1C(C(=O)OC)C(=O)OC	0.35	0.0
Compound_934	CCc1sc(=O)[nH]c1C	0.5	0.0
Compound_935	CP(=O)(CCP(=O)(O)C)O	0.19	0.0
Compound_936	CN(CCCNc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N)C	0.02	0.0
Compound_937	CN(CSC(=S)N(C)C)C	0.8	1.0
Compound_938	OCCc1cccc(c1)Cl	0.73	1.0
Compound_939	COC(=O)c1cc(N)ccc1C(=O)OC	0.68	1.0
Compound_940	CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	0.78	1.0
Compound_941	Ic1cc(cc(c1)C(=O)O)C(=O)O	0.87	1.0
Compound_942	CCCCCCCCCCC(=O)NC(CO)(C)C	0.11	0.0
Compound_943	COC(=O)Cc1cccn1C	0.16	0.0
Compound_944	CC(=O)c1cc(O)cc(c1)O	0.95	1.0
Compound_945	CC(=O)Nc1ccc(c(c1)N)Cl	0.91	1.0
Compound_946	CCOP(=O)(C[NH+]1CCCC1)OCC	0.66	1.0
Compound_947	COCNC(=S)NCOC	0.6	1.0
Compound_948	C[C@H]1OC=C2C(=C(C)C(=O)C(=C(O)O)C2=O)[C@@H]1C	0.44	0.0
Compound_949	COc1ccc(cc1C(=O)O)S(=O)(=O)NC	0.14	0.0
Compound_950	Brc1ccc(c(c1)Br)Nc1ccc(c2c1C(=O)c1c(C2=O)c(N)ccc1O)O	0.94	1.0
Compound_951	COc1ccc(c(c1OC)C(=O)O)C(=O)O	0.28	0.0
Compound_952	COc1ccc(cc1C(=O)O)S(=O)(=O)Cl	0.48	0.0
Compound_953	CC1=NN(C(=O)/C/1=C/C=C/1\N(C)c2c(C1(C)C)cccc2)c1ccccc1	0.28	0.0
Compound_954	CN(c1cccc2c1cccc2S(=O)(=O)N1CC1)C	0.89	1.0
Compound_955	C=C/C=C(/CCC=C(C)C)\C	0.34	0.0
Compound_956	Cc1ccnc(c1)Cc1ccccc1	0.89	1.0
Compound_957	CCN(c1ccccc1)CCOC(=O)c1ccccc1	0.62	1.0
Compound_958	Nc1ccc2c(c1)cc[nH]2	0.96	1.0
Compound_959	Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C	0.95	1.0
Compound_960	CCN(S(=O)(=O)c1ccc(c(c1)N)Oc1ccccc1)c1ccccc1	0.62	1.0
Compound_961	CCC1=C(c2ccccc2)C(=C(C1=O)CC)c1ccccc1	0.91	1.0
Compound_962	CCOC(=O)c1ccc(cc1)I	0.97	1.0
Compound_963	OCCCCCCCC/C=C/CC=CC	0.9	1.0
Compound_964	O=C(Nc1c(Br)cc(cc1Br)Br)CCCCC(=O)Nc1c(Br)cc(cc1Br)Br	0.6	1.0
Compound_965	CCOC(=O)c1cnc(nc1Cl)Cl	0.46	0.0
Compound_966	COC(=O)C(=Cc1ccc(cc1)O)C(=O)OC	0.77	1.0
Compound_967	CCNc1ccc(cc1)Cc1ccc(cc1)N	0.9	1.0
Compound_968	C=CC(=O)OCCCCCCC(C)C	0.98	1.0
Compound_969	NCCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.08	0.0
Compound_970	Cc1ncc2c(c1O)COC2	0.2	0.0
Compound_971	CCOc1cc(N2CCOCC2)c(cc1N)OCC	0.21	0.0
Compound_972	Clc1cc(Cl)c2c(c1)C(=O)OC2=O	0.98	1.0
Compound_973	COc1ccc(cc1Br)N(=O)=O	1.0	1.0
Compound_974	OCCOCCOCCCl	0.96	1.0
Compound_975	CN(C(=S)SN(C1CCCCC1)C1CCCCC1)C	0.7	1.0
Compound_976	O=Cc1ccc(cc1)N1CCCC1	0.31	0.0
Compound_977	COCCCS(=O)(=O)O	0.17	0.0
Compound_978	O=C1COC(=C1)c1ccccc1	0.81	1.0
Compound_979	CCOC(=O)c1cc(ccc1C(=O)O)C(=O)c1ccc(c(c1)C(=O)OCC)C(=O)O	0.76	1.0
Compound_980	O=C(c1ccccc1)Sc1n[nH]c(=S)s1	0.6	1.0
Compound_981	C=CC(=O)OCCCOc1ccc(cc1)C(c1ccc(cc1)OCCCOC(=O)C=C)(C)C	0.91	1.0
Compound_982	OC(=O)CCC(=O)c1ccc2c(c1)c1cccc3c1c2ccc3	0.28	0.0
Compound_983	O=C1OC(=O)c2c1c(Cl)c(cc2)Cl	0.98	1.0
Compound_984	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)O	0.97	1.0
Compound_985	OCCc1cccc(c1)N(=O)=O	0.71	1.0
Compound_986	S=c1[nH]c2nccnc2c(=O)[nH]1	0.03	0.0
Compound_987	Nc1ccc([nH+]c1)N1CCOCC1	0.15	0.0
Compound_988	CCOc1ccc(cn1)N	0.81	1.0
Compound_989	CC(=O)NC=C	0.84	1.0
Compound_990	Clc1ccc(c(c1)C(=O)N)N	0.56	1.0
Compound_991	CC(=O)Nc1ccc(cc1C)Cl	0.96	1.0
Compound_992	COC(=O)c1cc(Cl)ccc1N	0.89	1.0
Compound_993	CCCCOc1ccc(cc1)C#N	0.95	1.0
Compound_994	Cc1ccc(cc1)C(OOC(C)(C)C)(C)C	0.95	1.0
Compound_995	CCN(c1ccc(cc1)N=Nc1nccs1)CC	0.29	0.0
Compound_996	CCCC(C(=O)N)(CCC)CCC	0.45	0.0
Compound_997	CCCC(C(=O)O)(CCC)CCC	0.66	1.0
Compound_998	BrCCc1ccc(cc1)C(=O)O	0.68	1.0
Compound_999	CC(C(C(C)C)(Cc1ccccc1)O)C	0.67	1.0
Compound_1000	CCN1C(=O)OC(C1=O)(C)C	0.26	0.0