Index	SMILES	Probability	Label
Compound_1	CCOC(=O)C(=O)C(=O)OCC	0.59	1.0
Compound_2	CCOC(=O)C(C(=O)C)C	0.65	1.0
Compound_3	CCOC(=O)c1ccccc1Br	0.97	1.0
Compound_4	Brc1cc(N)c(c(c1)Br)Br	0.99	1.0
Compound_5	Nc1cc(Br)c(c(c1)Br)O	0.97	1.0
Compound_6	COC(=O)c1cc(ccn1=O)N(=O)=O	0.3	0.0
Compound_7	CCCCCC(=O)CCCC(=O)OC	0.78	1.0
Compound_8	O=c1c2ccccc2[se]n1c1ccccc1	0.19	0.0
Compound_9	O=N(=O)c1cccs1	0.96	1.0
Compound_10	N#CC1(O)CCN(CC1)Cc1ccccc1	0.01	0.0
Compound_11	NCCOP(=O)(OCCN)O	0.17	0.0
Compound_12	CCCCCCC(C(=O)O)CCCCCC	0.96	1.0
Compound_13	CCCCCCOc1cccc2c1cccc2	0.97	1.0
Compound_14	Cc1ccc(c(c1)S(=O)(=O)O)C	0.51	1.0
Compound_15	Cc1ccc(c(c1)Br)Br	0.98	1.0
Compound_16	Brc1ccc(c(c1)N(=O)=O)C	0.9	1.0
Compound_17	BrCC(=O)c1ccc(cc1OC)OC	0.97	1.0
Compound_18	ClC(=O)c1ccccc1Cl	0.93	1.0
Compound_19	ClC(=O)c1ccccc1I	0.98	1.0
Compound_20	O=N(=O)c1ccccc1I	0.95	1.0
Compound_21	CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2	0.0	0.0
Compound_22	C=CC(=O)NCCSSCCNC(=O)C=C	0.48	0.0
Compound_23	CCN(c1ccc(c(c1)C)[N+]#N)CC	0.68	1.0
Compound_24	Ic1cc(I)c(c(c1)C(=O)O)N	0.19	0.0
Compound_25	Clc1cc(Cl)c(c(c1)N(=O)=O)O	0.94	1.0
Compound_26	Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.98	1.0
Compound_27	CCCCNc1cccc(c1)C	0.24	0.0
Compound_28	CCCCCCCC/C=C/C=C/C=O	0.97	1.0
Compound_29	O=C(c1c(Cl)cccc1Cl)c1ccc(cc1)O	0.99	1.0
Compound_30	OC(=O)c1ccc(c(c1O)O)O	0.33	0.0
Compound_31	O=N(=O)c1ccccc1C(=O)Cl	0.79	1.0
Compound_32	OC(=O)c1ccccc1N(C)C	0.22	0.0
Compound_33	O=N(=O)c1ccccc1N(C)C	0.98	1.0
Compound_34	COc1ccc2c(c1)N(CCCN(C)C)c1c(S2)cccc1	0.01	0.0
Compound_35	CCCCC(c1ccccc1)(Cn1cncc1)C#N	0.14	0.0
Compound_36	COC(=O)c1cc(ccc1C(=O)OC)N(=O)=O	0.95	1.0
Compound_37	O=N(=O)c1cc(N(=O)=O)c(cc1C)N(=O)=O	0.95	1.0
Compound_38	O=N(=O)c1ccc(c(c1)C(=O)O)N(=O)=O	0.8	1.0
Compound_39	O=N(=O)c1cc(ccc1C(=O)O)C(=O)O	0.68	1.0
Compound_40	CCOC(=O)c1ccccc1N(=O)=O	0.96	1.0
Compound_41	Oc1ccc(c(c1)C(=O)O)C(=O)O	0.54	1.0
Compound_42	COC(=O)CCN(c1cccc(c1)NC(=O)C)CCC(=O)OC	0.18	0.0
Compound_43	COC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1)C(=O)OC)CCC(=O)OC	0.05	0.0
Compound_44	Clc1ccc(c(c1)N(=O)=O)N(=O)=O	0.97	1.0
Compound_45	C/C=C/C=C/C(=O)OCC(C)C	0.86	1.0
Compound_46	COC(=O)C1(C)CCC(C1(C)C)C(=O)[O-]	0.24	0.0
Compound_47	Cc1cccc2c1cc1ccccc1c2	1.0	1.0
Compound_48	OCCN(c1ccc(c(c1)C)N=Nc1snc(n1)c1ccccc1)CCO	0.07	0.0
Compound_49	CCCCN(c1ccc(cc1)N=Nc1snc(n1)c1ccccc1)CCO	0.22	0.0
Compound_50	Cc1cccc2c1nc1ccccc1c2	0.99	1.0
Compound_51	CC(=O)Nc1ccc(cc1N(=O)=O)N(=O)=O	0.67	1.0
Compound_52	CCOc1ccc(cc1N(=O)=O)N(=O)=O	0.93	1.0
Compound_53	ClCc1ccc(cc1N(=O)=O)N(=O)=O	0.9	1.0
Compound_54	N#CCc1ccccc1N(=O)=O	0.97	1.0
Compound_55	CCOc1ccccc1N(=O)=O	0.91	1.0
Compound_56	OC[C@H](c1ccccc1)C(=O)OC1C[C@H]2[C@@H]3[C@H]([C@H](C1)N2(=O)C)O3	0.01	0.0
Compound_57	Brc1ccc(c(c1)C(=O)O)Br	0.97	1.0
Compound_58	Cc1ccc(c(c1)C(=O)O)C	0.6	1.0
Compound_59	Oc1ccc(c(c1)N(=O)=O)Cl	0.93	1.0
Compound_60	COC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1	0.01	0.0
Compound_61	OCC1(CCN(CC1)Cc1ccccc1)Nc1ccccc1	0.0	0.0
Compound_62	COCC1(CCN(CC1)Cc1ccccc1)N(c1ccccc1)C(=O)CC	0.05	0.0
Compound_63	ClCC(COP(=O)(Cl)Cl)(CBr)CBr	0.98	1.0
Compound_64	BrCC(COP1(=O)OCC2(CO1)COP(=O)(OC2)OCC(CBr)(CBr)CBr)(CBr)CBr	0.95	1.0
Compound_65	Cc1cc(N(=O)=O)c(cc1C)C	0.97	1.0
Compound_66	OC(=O)c1cc(O)c(cc1O)C(=O)O	0.14	0.0
Compound_67	COC(=O)c1ccccc1Br	0.99	1.0
Compound_68	COC(=O)c1ccccc1Cl	0.97	1.0
Compound_69	COC(=O)c1ccccc1I	0.98	1.0
Compound_70	Brc1ccc(c(c1)Br)C(=O)O	0.98	1.0
Compound_71	Cc1ccc(c(c1)C)C(=O)O	0.74	1.0
Compound_72	CCOC(=O)c1c(C)cc(cc1O)OC	0.92	1.0
Compound_73	Nc1ccc(c(c1)C)N(=O)=O	0.97	1.0
Compound_74	O=N(=O)c1c[nH]c(=O)[nH]c1=O	0.19	0.0
Compound_75	O=C1Nc2c(C1=O)cc(cc2)N(=O)=O	0.6	1.0
Compound_76	BrCc1ccccc1Cl	0.89	1.0
Compound_77	CNc1ccccc1C	0.99	1.0
Compound_78	ONc1ccccc1C	0.85	1.0
Compound_79	O=Nc1ccccc1C	0.94	1.0
Compound_80	CNc1ccccc1O	0.99	1.0
Compound_81	Cc1cccc2c1nccc2	0.99	1.0
Compound_82	Clc1cccc2c1nccc2	0.99	1.0
Compound_83	Nc1cccc2c1cccn2	0.97	1.0
Compound_84	Clc1ccnc2c1cccc2	0.99	1.0
Compound_85	O=c1cc[nH]c2c1cccc2	0.73	1.0
Compound_86	CCCCCCCCCCCCCCCCN(C(=O)c1ccc(c(c1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)S(=O)(=O)C)Cl)C	0.14	0.0
Compound_87	C=CC1CCCCCCC1	0.99	1.0
Compound_88	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(nc1=O)N	0.01	0.0
Compound_89	Cc1nc2c(nc1C)[nH]c(nc2=O)N	0.13	0.0
Compound_90	Oc1cccc(c1)OCCOc1cccc(c1)O	0.91	1.0
Compound_91	CCc1c(C)[nH]c2c1C(=O)CCC2	0.23	0.0
Compound_92	CN(C(=O)c1ccccc1)C	0.36	0.0
Compound_93	Nc1cccc(c1)C(=O)c1cccc(c1)N	0.99	1.0
Compound_94	CCCCCCCN(C(=O)COCC(COCC(=O)N(CCCCCCC)C)(COCC(=O)N(CCCCCCC)C)CC)C	0.41	0.0
Compound_95	CCOC(C(=O)N)OCC	0.11	0.0
Compound_96	O=C(c1ccccc1)c1ccc(cc1)C(=O)O	0.57	1.0
Compound_97	CCSSc1ccoc1C	0.81	1.0
Compound_98	O=C(c1ccc(cc1)C)c1ccc(cc1)C	0.97	1.0
Compound_99	O=C(c1ccc(cc1)N)c1ccc(cc1)N	0.99	1.0
Compound_100	OC(=O)c1cc(O)c(c(c1)Br)O	0.8	1.0
Compound_101	OC(=O)C1(CC1)c1ccccc1	0.14	0.0
Compound_102	Sc1cccc2c1c(Cl)ccc2	0.96	1.0
Compound_103	CCc1cnccc1CC	0.96	1.0
Compound_104	ClCc1ccccc1CCl	0.89	1.0
Compound_105	N#Cc1ccccc1CCl	0.96	1.0
Compound_106	OCc1ccccc1CO	0.51	1.0
Compound_107	C1=CCc2c(C1)cccc2	0.98	1.0
Compound_108	NCCCNC1CCN(CC1)Cc1ccccc1	0.01	0.0
Compound_109	CCc1ccccc1N(=O)=O	0.97	1.0
Compound_110	ClCc1ccccc1N(=O)=O	0.76	1.0
Compound_111	N#Cc1ccccc1N(=O)=O	0.99	1.0
Compound_112	OCc1ccccc1N(=O)=O	0.96	1.0
Compound_113	CNc1ccccc1N(=O)=O	0.99	1.0
Compound_114	Nc1ccccc1C(=O)Nc1ccccc1C(=O)O	0.14	0.0
Compound_115	OC(=O)c1ccccc1Cc1ccccc1	0.46	0.0
Compound_116	O=N(=O)c1ccc(cc1)Nc1ccccc1N(=O)=O	0.98	1.0
Compound_117	CC(=O)c1cnn(c1C)c1ccccc1	0.73	1.0
Compound_118	O=c1[nH]c2[nH]c(=O)n(c2c(=O)[nH]1)C	0.01	0.0
Compound_119	OC(=O)CNc1ccccc1C(=O)O	0.01	0.0
Compound_120	CC(=O)Nc1ccc(cc1N(=O)=O)C	0.83	1.0
Compound_121	c1ccc2c(c1)c(OC[C@@H]1CO1)ccc2	0.98	1.0
Compound_122	Cc1ccc2c(c1)nc(o2)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)O	0.33	0.0
Compound_123	Clc1ccc2c(c1)cccn2	0.99	1.0
Compound_124	Cc1cnc2c(c1)cccc2	0.99	1.0
Compound_125	Cc1ccc2c(c1)nccc2	0.99	1.0
Compound_126	CC1(C)CC(NCCNC2CC(C)(C)NC(C2)(C)C)CC(N1)(C)C	0.01	0.0
Compound_127	Clc1ccc2c(n1)cccc2	0.99	1.0
Compound_128	c1ccc(cc1)c1cc(cc(c1)c1ccccc1)c1ccccc1	0.16	0.0
Compound_129	Cc1cccc(c1)c1cccc(c1)C	0.97	1.0
Compound_130	CCN1C(=O)Cc2c1cccc2	0.1	0.0
Compound_131	CCOC(=O)CCc1ccc(c(c1)OC)O	0.9	1.0
Compound_132	c1ccc(cc1)c1ccc2c(c1)cccc2	0.98	1.0
Compound_133	c1ccc(cc1)c1ccc2c(c1)cccn2	1.0	1.0
Compound_134	Clc1ccc(nn1)NN(=O)=O	0.81	1.0
Compound_135	CC(=O)Oc1ccc[nH]c1=O	0.64	1.0
Compound_136	c1ccc(cc1)c1ccc2c(n1)cccc2	1.0	1.0
Compound_137	Cc1cc2cc3ccccc3cc2cc1C	0.99	1.0
Compound_138	COc1cc(Cl)c(cc1Cl)Cl	0.99	1.0
Compound_139	ClC1=C(Cl)C(C1(Cl)Cl)(Cl)Cl	0.69	1.0
Compound_140	ClC(CC(C)(C)C)Cl	0.94	1.0
Compound_141	Cc1ccc2c(c1)cc1c(n2)cccc1	1.0	1.0
Compound_142	CCC(=O)OCCN1C(=O)c2c(C1=O)cccc2	0.09	0.0
Compound_143	Cc1ccc2c(c1)cc1c(c2)cc(cc1)C	1.0	1.0
Compound_144	CCCN(c1ccc(cc1)C=O)CCC	0.85	1.0
Compound_145	CCCCN(c1ccccc1)CCCC	0.9	1.0
Compound_146	c1ccc2c(c1)Cc1c(C2)cccc1	0.99	1.0
Compound_147	Cc1ccc(cc1)c1ccc(cc1)C	0.97	1.0
Compound_148	CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C	0.91	1.0
Compound_149	COc1ccc(cc1)c1ccccc1	0.98	1.0
Compound_150	c1ccc(cc1)N1CCN(CC1)c1ccccc1	0.23	0.0
Compound_151	c1ccc(cc1)Cc1ccc(cc1)c1ccccc1	0.68	1.0
Compound_152	COc1cc(OC)ccc1C=O	0.98	1.0
Compound_153	N#Cc1ccc2c(c1)cccc2	0.96	1.0
Compound_154	O=C1CCCC(=C1)N(C)C	0.13	0.0
Compound_155	BrCC(=O)c1ccc2c(c1)cccc2	0.9	1.0
Compound_156	CCn1/c(=C/c2ccc(cc2N(=O)=O)N(=O)=O)/ccc2c1cccc2	0.24	0.0
Compound_157	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)(CO)CO	0.43	0.0
Compound_158	BrCC(OCCC)OCCC	0.98	1.0
Compound_159	N#Cc1cccc(c1)C(=O)c1ccccc1	0.97	1.0
Compound_160	N#Cc1cccc(c1)C(=O)C	0.96	1.0
Compound_161	CCOC(C#N)OCC	0.97	1.0
Compound_162	CCOc1ccccc1C=O	0.98	1.0
Compound_163	CN(Sc1nc(SN(C)C)nc(n1)N(C)C)C	0.44	0.0
Compound_164	Brc1ccc(cc1)NC(=O)c1cc(Cl)cc(c1O)Br	0.97	1.0
Compound_165	NN1CCN(CC1)C1CCCC1	0.09	0.0
Compound_166	COCC1(CCN(CC1)Cc1ccccc1)Nc1ccccc1	0.02	0.0
Compound_167	CS(=O)(=O)OCCc1cccs1	0.84	1.0
Compound_168	COC(=O)[C@@]1(CCN(C[C@@H]1C)CCc1ccccc1)Nc1ccccc1	0.01	0.0
Compound_169	c1ccc2c(c1)cc(cc2)Oc1ccc2c(c1)cccc2	1.0	1.0
Compound_170	Brc1cc(Oc2cc(Br)c(c(c2)Br)N)cc(c1N)Br	0.99	1.0
Compound_171	O=Cc1cc(C)ccc1O	0.98	1.0
Compound_172	[NH3+]CC(=O)c1ccccc1	0.24	0.0
Compound_173	N#CC(=O)c1ccccc1	0.97	1.0
Compound_174	ON=C(c1ccccc1)C	0.52	1.0
Compound_175	NNC(=O)c1ccccc1	0.8	1.0
Compound_176	CCN(c1ccccc1)C	0.62	1.0
Compound_177	O=CC(CCC#N)(C)C	0.68	1.0
Compound_178	CCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_179	COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1	0.02	0.0
Compound_180	COC(=O)c1ccoc1C	0.37	0.0
Compound_181	N#CCC(=O)c1ccccc1	0.92	1.0
Compound_182	O=n1nc2ccccc2c2c1cccc2	0.82	1.0
Compound_183	O=C(c1ccccc1)NC(=O)N	0.17	0.0
Compound_184	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OCCN)O)OCCCCCCCCCCCCCCCC	0.18	0.0
Compound_185	CCN(C(=S)SCNC(=S)NCSC(=S)N(CC)CC)CC	0.89	1.0
Compound_186	C=C1CC1	0.99	1.0
Compound_187	CN(c1ccccc1)Cc1ccccc1	0.7	1.0
Compound_188	NN(c1ccccc1)Cc1ccccc1	0.83	1.0
Compound_189	Cc1cccc(c1)OC(=O)c1ccccc1	0.98	1.0
Compound_190	CC(c1cc(Cl)c(cc1N(=O)=O)Cl)C	0.93	1.0
Compound_191	Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)Cl	0.27	0.0
Compound_192	OC(=O)COc1ccccc1Cl	0.62	1.0
Compound_193	O=N(=O)c1ccc2c(c1)cc[nH]2	0.96	1.0
Compound_194	S=C=Nc1ccccc1C	0.91	1.0
Compound_195	CCNc1ccccc1O	0.19	0.0
Compound_196	CCN1C(=O)/C(=N/Nc2cccc(c2)P(=O)(O)O)/C(=C(C1=O)C(=O)N)C	0.06	0.0
Compound_197	CCOc1ccccc1Cl	0.95	1.0
Compound_198	NC(=O)Nc1ccccc1C	0.43	0.0
Compound_199	OC(=O)Cc1ccc(cc1O)O	0.28	0.0
Compound_200	COC(=O)c1cc(oc1C)C	0.7	1.0
Compound_201	CC(=O)Nc1ccc(cc1Br)C	0.98	1.0
Compound_202	N#CCCNc1ccc(cc1Cl)N=Nc1nc2c(s1)cc(cc2)N(=O)=O	0.84	1.0
Compound_203	CC(Cc1ncc[nH]1)C	0.77	1.0
Compound_204	O=N(=O)c1ccc(cc1)Oc1ccc(cc1)[NH3+]	0.99	1.0
Compound_205	Cc1ccc2c(c1)cc[nH]2	1.0	1.0
Compound_206	Cc1ccc2c(c1)[nH]cn2	0.93	1.0
Compound_207	CCOC(=O)c1cocc1	0.92	1.0
Compound_208	O=Nc1ccc(cc1C)O	0.77	1.0
Compound_209	O=C(c1ccco1)OCc1ccco1	0.37	0.0
Compound_210	CC(CCOC(=O)c1ccco1)C	0.74	1.0
Compound_211	O=C1Cc2c(C1)cccc2	0.99	1.0
Compound_212	Cc1nc2c([nH]1)cccc2	0.48	0.0
Compound_213	Clc1nc2c(o1)cccc2	0.99	1.0
Compound_214	NNc1nc2c(s1)cccc2	0.98	1.0
Compound_215	CCCCCCCCC(=O)OCCCCC	0.95	1.0
Compound_216	CNC(=O)C(=O)NC	0.04	0.0
Compound_217	Cc1ccccc1I	0.99	1.0
Compound_218	Cc1ccc(cc1)Nc1cccc(c1)O	0.97	1.0
Compound_219	c1ccc(cc1)c1cc2cccnc2c2c1cccn2	0.99	1.0
Compound_220	CN(C(=S)SCC#N)C	0.79	1.0
Compound_221	Clc1ccccc1I	0.96	1.0
Compound_222	Ic1ccccc1I	0.97	1.0
Compound_223	Nc1ccccc1I	0.98	1.0
Compound_224	OCCNC(=O)C(N=NC(C(=O)NCCO)(C)C)(C)C	0.03	0.0
Compound_225	Brc1ccc(c(c1)Br)Br	0.98	1.0
Compound_226	CCCCNC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCC#N	0.3	0.0
Compound_227	Oc1ccc(c(c1)Br)Br	0.99	1.0
Compound_228	Oc1ccc(c(c1)Cl)O	0.99	1.0
Compound_229	CCCOc1ccc2c(c1)sc(n2)NC(=O)OC	0.2	0.0
Compound_230	Nc1ccc(c(c1)N)N	0.69	1.0
Compound_231	O=C1NCCN1c1ncc(s1)N(=O)=O	0.01	0.0
Compound_232	Cc1ccc(c(c1)O)Cl	0.97	1.0
Compound_233	Cc1n[nH]c(=S)[nH]c1=O	0.18	0.0
Compound_234	CCOC(=O)C(=O)CC(=O)C	0.8	1.0
Compound_235	CCNC(=O)C(=O)NCC	0.19	0.0
Compound_236	Cc1cc(O)c(cc1O)C	0.99	1.0
Compound_237	ClC1=CC(=O)C(=CC1=O)Cl	0.84	1.0
Compound_238	CCCCCCCCCC(c1ccc(cc1)O)c1ccc(cc1)O	0.98	1.0
Compound_239	OC1=CC(=O)C(=CC1=O)O	0.51	1.0
Compound_240	C=CCOC(=O)C(=O)OCC=C	0.77	1.0
Compound_241	CCCCCCN(/C=C/C=C(C#N)C#N)CCCCCC	0.51	1.0
Compound_242	CCCCCCCCN1CC(=O)N=C1N	0.05	0.0
Compound_243	S=C(n1cncc1)n1cncc1	0.59	1.0
Compound_244	CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N)C	0.01	0.0
Compound_245	ClCC(=O)CC(=O)Nc1ccc(cc1)C	0.62	1.0
Compound_246	COc1cccc(c1)c1cccc(c1)OC	0.97	1.0
Compound_247	CCc1c(C)cccc1O	0.98	1.0
Compound_248	CCc1cc(O)ccc1C	0.97	1.0
Compound_249	OCCOc1cccc(c1)Cl	0.49	0.0
Compound_250	CCC(CC)Cl	0.96	1.0
Compound_251	CCC(CC)N	0.57	1.0
Compound_252	CC(OC(=O)CCCCCCCCCCC(=O)OC(C)C)C	0.72	1.0
Compound_253	Cc1ccccc1P(c1ccccc1C)c1ccccc1C	0.98	1.0
Compound_254	COc1cc(OC)c(c(c1)C(=O)O)O	0.44	0.0
Compound_255	CC[NH+](CC)C	0.14	0.0
Compound_256	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)O	0.71	1.0
Compound_257	Cc1cc(C)c(c(c1)C(c1cccc(c1)C(c1cc(C)cc(c1O)C)(C)C)(C)C)O	1.0	1.0
Compound_258	Cc1cc(C)c(cc1N(=O)=O)N(=O)=O	0.98	1.0
Compound_259	Oc1cc(O)c(cc1N(=O)=O)N(=O)=O	0.84	1.0
Compound_260	OC(=O)C(C(=O)O)Cc1ccccc1	0.23	0.0
Compound_261	O=Cc1ccc(c(c1)C(=O)O)O	0.12	0.0
Compound_262	OC(=O)c1cc(ccc1N)N(=O)=O	0.24	0.0
Compound_263	OC(=O)c1ccc(c(c1)N(=O)=O)O	0.78	1.0
Compound_264	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)CC	0.46	0.0
Compound_265	O=N(=O)c1cc(ccc1O)S(=O)(=O)O	0.74	1.0
Compound_266	CCOc1ccc(c(c1)N(=O)=O)N	0.97	1.0
Compound_267	COc1ccc(cc1C(=O)O)SC	0.25	0.0
Compound_268	CCN(C(=O)CCCCCCCCCCCCCCCCC)CCN(C(=O)CCCCCCCCCCCCCCCCC)CC	0.8	1.0
Compound_269	CCCCCCCCCCCCCCCCCC(=O)NCOCCN(CCO)CCO	0.66	1.0
Compound_270	O=C(c1ccccc1)Oc1ccccc1C	0.99	1.0
Compound_271	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C	0.93	1.0
Compound_272	O=C(Oc1ccccc1C)Oc1ccccc1C	0.91	1.0
Compound_273	OC(=O)CCCCCNS(=O)(=O)c1ccccc1	0.03	0.0
Compound_274	CCCCCCC1OCC=CCO1	0.96	1.0
Compound_275	CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC	0.97	1.0
Compound_276	CCOC(=O)C(Br)Br	0.97	1.0
Compound_277	CCOC(=O)C(=O)N	0.15	0.0
Compound_278	Cc1cccc(n1)CCCO	0.21	0.0
Compound_279	CC(n1cc(nc1SSc1nc(cn1C(C)C)C(C)(C)C)C(C)(C)C)C	0.83	1.0
Compound_280	Oc1ccc2c(c1)oc(=O)c(c2C)Cl	0.78	1.0
Compound_281	NC(=O)NC(=O)C(=O)N	0.06	0.0
Compound_282	CCOC(=O)C(=C(C(=O)OCC)C(=O)OCC)C(=O)OCC	0.37	0.0
Compound_283	CCCCCC(=O)CC(=O)C	0.79	1.0
Compound_284	CCC(CC)CC	0.96	1.0
Compound_285	CCC(CN)CC	0.26	0.0
Compound_286	CCC(C#N)CC	0.97	1.0
Compound_287	CCN(C#N)CC	0.55	1.0
Compound_288	CCCOC(=O)c1cc(OC)c(c(c1)OC)OC	0.87	1.0
Compound_289	CCCCOC(=O)c1cc(OC)c(c(c1)OC)OC	0.72	1.0
Compound_290	Clc1ccc(c(c1)C(=O)c1ccccc1Cl)O	0.99	1.0
Compound_291	CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OC(=O)C)C	0.5	0.0
Compound_292	N#Cc1ccco1	0.9	1.0
Compound_293	O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1	0.55	1.0
Compound_294	O=CC(=C(C)C)CCC(C)C	0.15	0.0
Compound_295	OCC(=C(C)C)CCC(C)C	0.16	0.0
Compound_296	CC(CCC(=C(C)C)COC(=O)C)C	0.78	1.0
Compound_297	Cc1ccc(cc1N)S(=O)(=O)O	0.52	1.0
Compound_298	ClCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC	1.0	1.0
Compound_299	CCCCCCCCCCCCCCCCCCn1c([nH+]c2c1ccc(c2)S(=O)(=O)[O-])c1ccc(cc1)N(=O)=O	0.73	1.0
Compound_300	O=C1C=CC2=C(N)C=C/C(=N\Nc3ccccc3)/C2=C1	0.35	0.0
Compound_301	CCOc1ccc(cc1OC)CO	0.93	1.0
Compound_302	CCCc1ccc(cc1)OC(=O)C	0.99	1.0
Compound_303	CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC	0.46	0.0
Compound_304	CCOC(=O)NS(=O)(=O)c1ccc(cc1)C(=O)C	0.38	0.0
Compound_305	COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)O)cccc3S(=O)(=O)O)c(cc1N)C	0.92	1.0
Compound_306	CN(c1ccccc1)N	0.94	1.0
Compound_307	OS(=O)c1ccccc1	0.78	1.0
Compound_308	Oc1cc(cc(c1)C(=O)Cl)C(=O)Cl	0.99	1.0
Compound_309	CC(=O)N1CCCCC1	0.33	0.0
Compound_310	CCCC[C@H](COC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C)CC	0.95	1.0
Compound_311	Clc1cccc(c1)C(=O)Cl	0.93	1.0
Compound_312	Cc1cccc(c1)C(=O)N	0.81	1.0
Compound_313	Clc1cccc(c1)C(=O)N	0.82	1.0
Compound_314	Ic1cccc(c1)C(=O)O	0.96	1.0
Compound_315	CCc1ccc2c(c1)Nc1c(S2)cccc1	0.78	1.0
Compound_316	CCCCN(c1ccccc1)CCC#N	0.75	1.0
Compound_317	CCOC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O	0.97	1.0
Compound_318	NC(=O)c1cc(O)c(c(c1)O)O	0.47	0.0
Compound_319	OC(=O)c1cc(I)c(c(c1)I)O	0.87	1.0
Compound_320	O=N(=O)c1cc(Cl)c(c(c1)Cl)O	0.92	1.0
Compound_321	Cc1cc(cc(c1)N(=O)=O)N(=O)=O	0.97	1.0
Compound_322	OC(=O)C1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.01	0.0
Compound_323	OS(=O)c1cc(ccc1Cl)N(=O)=O	0.87	1.0
Compound_324	CC(Oc1ccc(c(c1)Cl)OC(C)C)C	0.99	1.0
Compound_325	Clc1ccc(c2c1SCC2=O)Cl	0.91	1.0
Compound_326	Brc1cc(Nc2cccc(c2S(=O)(=O)O)C)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.57	1.0
Compound_327	CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C	0.92	1.0
Compound_328	CCCCCCCCCc1ccc2c(c1)cccc2	0.92	1.0
Compound_329	COC(=O)c1cccc(c1)I	0.99	1.0
Compound_330	N#CCCC(=O)N	0.4	0.0
Compound_331	CCN1CC(=O)NC1=O	0.03	0.0
Compound_332	NNC(=O)c1cccc(c1)N(=O)=O	0.94	1.0
Compound_333	COC(=O)c1cccc(c1)N(=O)=O	0.97	1.0
Compound_334	CCOC(=O)c1cccc(c1)N(=O)=O	0.96	1.0
Compound_335	CCN(C(=S)SC(=S)N(CC)C)C	0.91	1.0
Compound_336	O=N(=O)c1ccc(c(c1)Cl)O	0.91	1.0
Compound_337	Nc1nc(nc(n1)Cl)Oc1ccccc1O	0.46	0.0
Compound_338	O=N(=O)c1ccc(c(c1)O)Cl	0.98	1.0
Compound_339	OC(=O)c1ccc(c(c1)O)N(=O)=O	0.87	1.0
Compound_340	OC(=O)c1ccc(cc1N)N(=O)=O	0.43	0.0
Compound_341	OC(=O)c1ccc(cc1O)N(=O)=O	0.62	1.0
Compound_342	O=Cc1cccc(c1)C(=O)O	0.45	0.0
Compound_343	ClCc1cccc(c1)N(=O)=O	0.83	1.0
Compound_344	N#Cc1cccc(c1)N(=O)=O	0.99	1.0
Compound_345	OCc1cccc(c1)N(=O)=O	0.93	1.0
Compound_346	NNc1cccc(c1)N(=O)=O	0.89	1.0
Compound_347	CC(=O)Nc1cccc(c1)C(=O)Nc1cccc2c1cc(O)cc2	0.87	1.0
Compound_348	Cc1oc2c(n1)cc(cc2)c1ccccc1	0.78	1.0
Compound_349	CCOC(=O)c1ccccc1C(c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O	0.96	1.0
Compound_350	CN(c1cccc(c1)N(=O)=O)C	0.94	1.0
Compound_351	CC(CC(N(c1ccccc1)c1ccc(cc1)N)C)C	0.84	1.0
Compound_352	COc1ccc2c(c1)ccc(n2)Sc1ccccc1	0.98	1.0
Compound_353	O=C(c1cccs1)C1CC1	0.9	1.0
Compound_354	CCCN(C(=O)N)CCC	0.78	1.0
Compound_355	CCCCCCCCC(C(=O)O)CCCCCCCC	0.96	1.0
Compound_356	BrCC(=O)c1ccc(cc1)C	0.93	1.0
Compound_357	COC(=O)c1ccc(cc1)Br	0.99	1.0
Compound_358	COC(=O)c1ccc(cc1)I	0.99	1.0
Compound_359	COc1cc(C(=O)O)c(c(c1OC)OC)N	0.05	0.0
Compound_360	COC(=O)c1ccc(cc1)N(=O)=O	0.97	1.0
Compound_361	NC(=O)c1ccc(cc1)C	0.73	1.0
Compound_362	NC(=O)c1ccc(cc1)Cl	0.82	1.0
Compound_363	NC(=O)c1ccc(cc1)O	0.55	1.0
Compound_364	O=C1C=CC(=O)N1c1cccc(c1)C(=O)Cl	0.42	0.0
Compound_365	N#Cc1ccc(cc1)C(=O)O	0.91	1.0
Compound_366	O=Cc1ccc(cc1)C(=O)O	0.46	0.0
Compound_367	CCCCCCCCCCCCP(=O)(CCCCCCCCCCCC)O	0.86	1.0
Compound_368	OCCNC(=O)c1cc(O)ccc1O	0.04	0.0
Compound_369	N#Cc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_370	OCc1ccc(cc1)N(=O)=O	0.92	1.0
Compound_371	BrC(c1ccc(cc1)N(=O)=O)Br	0.91	1.0
Compound_372	NC(=O)c1ccc(cc1)N(=O)=O	0.46	0.0
Compound_373	CN(c1ccc(cc1)C(=O)O)C	0.27	0.0
Compound_374	CCOc1ccc(cc1)C(=O)O	0.97	1.0
Compound_375	OC(=O)/C=C/c1ccc(cc1)N(=O)=O	0.88	1.0
Compound_376	CC(=O)OCc1ccc(cc1)N(=O)=O	0.96	1.0
Compound_377	CCCC(CC)CC	0.9	1.0
Compound_378	CC(CCCCCCc1cc2c(cc1O)C(CC2(C)C)(C)C)C	0.36	0.0
Compound_379	NC(C(=O)N)C(=O)N	0.04	0.0
Compound_380	OCCCN1CCCC1=O	0.1	0.0
Compound_381	COc1cc(c(cc1OC)C)c1cc(OC)c(cc1C)OC	0.98	1.0
Compound_382	BrCc1cccc(c1)C	0.94	1.0
Compound_383	O=C1C=CC(=Nc2ccc(cc2)Nc2ccccc2)C=C1	0.62	1.0
Compound_384	O=C1C=CC(=Nc2ccc(c3c2c(O)ccc3)N)C=C1	0.62	1.0
Compound_385	CC1=NN(C(=O)C1)c1cc(ccc1S(=O)(=O)c1ccc(c(c1)C(=O)O)O)S(=O)(=O)O	0.14	0.0
Compound_386	Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)C(=O)O)O	0.25	0.0
Compound_387	Nc1ccc(cc1)C(=O)Nc1cc(cc(c1O)C(=O)O)S(=O)(=O)O	0.67	1.0
Compound_388	OC(=O)c1cc(cc(c1O)N)S(=O)(=O)O	0.16	0.0
Compound_389	Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O	0.14	0.0
Compound_390	ClCc1cccc(c1)C	0.97	1.0
Compound_391	ClCc1cccc(c1)Cl	0.8	1.0
Compound_392	O=Nc1cccc(c1)C	0.98	1.0
Compound_393	CC(=C)C(=O)OCCn1cncc1	0.28	0.0
Compound_394	CC(=O)c1ccc(c2c1OCCO2)O	0.67	1.0
Compound_395	ClCCSc1ccccc1N(=O)=O	0.93	1.0
Compound_396	O=N(=O)c1cccc(c1)Oc1ccccc1	0.99	1.0
Compound_397	ClC1CCC(CC1)C(C)(C)C	0.99	1.0
Compound_398	CC(CC(=O)OC(COC(=O)CC(C)C)COC(=O)CC(C)C)C	0.35	0.0
Compound_399	CCC(=O)Nc1ccccc1	0.87	1.0
Compound_400	COC(=O)CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)CCC(=O)OC	0.2	0.0
Compound_401	COC(=O)CCN(c1cc(ccc1OC)NC(=O)C)CCC(=O)OC	0.06	0.0
Compound_402	ClCC(=O)Oc1ccccc1	0.97	1.0
Compound_403	O=C(C(=O)Nc1ccccc1)Nc1ccccc1	0.28	0.0
Compound_404	O=C(C(=O)OC1CCCCC1)OC1CCCCC1	0.91	1.0
Compound_405	O=C1CC(=NN1c1ccc(cc1)N(=O)=O)C(=O)O	0.26	0.0
Compound_406	Cc1ccc(cc1)Nc1ccccc1	0.99	1.0
Compound_407	FC(=O)OC12CC3CC(C2)CC(C1)C3	0.87	1.0
Compound_408	O=N(=O)c1ccc(cc1)Oc1ccccc1	1.0	1.0
Compound_409	Cc1ccc(cc1)Nc1ccc(cc1)C	0.99	1.0
Compound_410	Cc1ccc(cc1)Sc1ccc(cc1)C	0.97	1.0
Compound_411	c1ccc(cc1)Cc1cccnc1	0.99	1.0
Compound_412	S=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C	0.95	1.0
Compound_413	N#CCC(=O)Nc1ccccc1	0.39	0.0
Compound_414	CCCC(CC=C)(CCC)O	0.65	1.0
Compound_415	CCCOC(=O)CCCl	0.98	1.0
Compound_416	CC(=Nc1ccccc1)Nc1ccccc1	0.3	0.0
Compound_417	O=C(Nc1ccccc1)CC(=O)Nc1ccccc1	0.11	0.0
Compound_418	O=C(OC1CCCCC1)C=CC(=O)OC1CCCCC1	0.96	1.0
Compound_419	O=Cc1ccc(cc1O)NS(=O)(=O)c1ccccc1	0.22	0.0
Compound_420	COc1cc(OC)cc(c1)OC	0.96	1.0
Compound_421	CCOC(=O)CC(=O)c1cnccn1	0.13	0.0
Compound_422	CCCc1cccc(c1)O	0.98	1.0
Compound_423	S=C=Nc1cccc(c1)C	0.92	1.0
Compound_424	CN(c1ccc(cc1Cl)N(=O)=O)C	0.94	1.0
Compound_425	CCOc1cccc(c1)C	0.97	1.0
Compound_426	CCOc1cccc(c1)N	0.92	1.0
Compound_427	OC(=O)Cc1cccc(c1)C	0.36	0.0
Compound_428	NC(=S)Nc1cccc(c1)C	0.92	1.0
Compound_429	COS(=O)(=O)c1ccc(cc1)N(=O)=O	0.82	1.0
Compound_430	OCCN(c1cccc(c1)Br)CCO	0.39	0.0
Compound_431	CN(c1ccc(cc1)N=Nc1ncc(s1)N(=O)=O)C	0.9	1.0
Compound_432	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nnc(s1)c1ccccc1)CC	0.35	0.0
Compound_433	CCOc1ccc(cc1)CO	0.95	1.0
Compound_434	CCCCOc1ccc(cc1)CO	0.97	1.0
Compound_435	N#CCc1cccc(c1)N(=O)=O	0.96	1.0
Compound_436	CCOc1cccc(c1)C(=O)O	0.95	1.0
Compound_437	CCOc1cccc(c1)N(=O)=O	0.93	1.0
Compound_438	OC(=O)CCc1cccc(c1)O	0.46	0.0
Compound_439	OC(=O)CCNc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.16	0.0
Compound_440	COc1cc(OC)c(cc1S(=O)(=O)CCOS(=O)(=O)O)N	0.32	0.0
Compound_441	ClCC(OCC)OCC	0.96	1.0
Compound_442	CCN(c1ccc(c(c1)NC(=O)CCC(=O)O)N=Nc1cc(Cl)ccc1C#N)CC	0.02	0.0
Compound_443	OCC(OCC)OCC	0.94	1.0
Compound_444	CCCCCC(=O)OC(COC(=O)CCCCC)COC(=O)CCCCC	0.06	0.0
Compound_445	c1ccc(cc1)Cc1nc2c([nH]1)cccc2	0.42	0.0
Compound_446	Cc1c[nH]c(=S)[nH]c1=S	0.41	0.0
Compound_447	CCCCCN(CCCCC)CCCCC	0.49	0.0
Compound_448	CCCCCOB(OCCCCC)OCCCCC	0.99	1.0
Compound_449	NC(=S)NCc1ccccc1	0.5	0.0
Compound_450	NC(=O)OCc1ccccc1	0.32	0.0
Compound_451	CC(=O)COc1ccccc1	0.99	1.0
Compound_452	NC(=O)COc1ccccc1	0.04	0.0
Compound_453	c1ccc(cc1)COc1ccc(cc1)OCc1ccccc1	0.99	1.0
Compound_454	CC(CC(CC(C)(C)C)(C)C)C	0.94	1.0
Compound_455	CCCCCC[n+]1ccccc1	0.57	1.0
Compound_456	S=C(NNc1ccccc1)NNc1ccccc1	0.79	1.0
Compound_457	OCCOCc1ccccc1	0.97	1.0
Compound_458	c1ccc(cc1)NC=Nc1ccccc1	0.35	0.0
Compound_459	c1ccc(cc1)N=C=Nc1ccccc1	0.43	0.0
Compound_460	CCCCCCCCCCCCCCCCOC(=O)CC	0.96	1.0
Compound_461	CC(C1CCC(CC1)CC#N)C	0.9	1.0
Compound_462	O=C(/C=C/C=C/c1ccccc1)/C=C/C=C/c1ccccc1	0.95	1.0
Compound_463	OCCC1CC[NH2+]CC1	0.02	0.0
Compound_464	Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.79	1.0
Compound_465	N#CNc1ccccc1	0.97	1.0
Compound_466	CC(CCC(Cl)(C)C)(Cl)C	0.98	1.0
Compound_467	OC(=O)c1cccc2c1c1ccccc1C2=O	0.77	1.0
Compound_468	CCSc1ccccc1	0.95	1.0
Compound_469	ClC(=Nc1ccccc1)Cl	0.79	1.0
Compound_470	Cc1cccc(c1)P(c1cccc(c1)C)c1cccc(c1)C	1.0	1.0
Compound_471	NC(=O)Oc1ccccc1	0.45	0.0
Compound_472	[O-]C(=O)Cc1ccc(cc1)C	0.38	0.0
Compound_473	CCCCCCCCCCCCOCCOCCOCCOP(=O)(OCCOCCOCCOCCCCCCCCCCCC)O	0.95	1.0
Compound_474	NC(=O)CCCCCCCCCCC(=O)N	0.22	0.0
Compound_475	CC(=O)Nc1ccc(cc1)I	0.96	1.0
Compound_476	NC(=O)Nc1ccc(cc1)C	0.72	1.0
Compound_477	CCCCCCCCCCCCCC(=O)Nc1ccccc1	0.71	1.0
Compound_478	CCNc1ccc(cc1)C	0.6	1.0
Compound_479	OCCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCO	0.19	0.0
Compound_480	S=C=Nc1ccc(cc1)C	0.93	1.0
Compound_481	CCOc1ccc(cc1)C	0.97	1.0
Compound_482	CCOc1ccc(cc1)Cl	0.88	1.0
Compound_483	Oc1ccc2c(c1)CCCN2C(=O)C(Cl)Cl	0.26	0.0
Compound_484	O=C(N1CCCc2c1ccc(c2)OC(=O)c1ccco1)C(Cl)Cl	0.15	0.0
Compound_485	CCC(=O)OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1OC(=O)CC	0.06	0.0
Compound_486	CCCCCCc1ccc(cc1)C1CCCCC1	0.82	1.0
Compound_487	N#CCc1ccc(cc1)CC#N	0.96	1.0
Compound_488	CCCOc1ccccc1	0.98	1.0
Compound_489	ClCCOc1ccccc1	0.78	1.0
Compound_490	NC(=O)C1CC1	0.27	0.0
Compound_491	BrCc1ccc(cc1)Cl	0.86	1.0
Compound_492	CCc1ccc(cc1)Cl	0.95	1.0
Compound_493	N#Cc1ccc(cc1)Br	0.98	1.0
Compound_494	OCc1ccc(cc1)N	0.46	0.0
Compound_495	CCCCCCCCCCCCCCCC(=O)OCCOCCOCCO	0.96	1.0
Compound_496	COc1cc2sc(nc2cc1OC)C	0.89	1.0
Compound_497	CNc1ccc(cc1)N	0.97	1.0
Compound_498	O=Nc1ccc(cc1)C	0.98	1.0
Compound_499	COc1ccc(cc1)Cl	0.98	1.0
Compound_500	CSc1ccc(cc1)C	0.93	1.0
Compound_501	BrCc1ccc(cc1)CBr	0.92	1.0
Compound_502	ClCc1ccc(cc1)CCl	0.93	1.0
Compound_503	N#Cc1ccc(cc1)C#N	0.98	1.0
Compound_504	Cc1n[nH]c(=S)n1c1ccccc1	0.37	0.0
Compound_505	BrCc1ccc(cc1)C(=O)O	0.93	1.0
Compound_506	OCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CCC#N	0.59	1.0
Compound_507	CCOC(=O)CCCCCCC(C(=O)OCC)(C(=O)OCC)NC(=O)C	0.33	0.0
Compound_508	Brc1ccccc1P(c1ccccc1)c1ccccc1	0.99	1.0
Compound_509	COCC(CO)O	0.55	1.0
Compound_510	CCOC(=O)C#C	0.97	1.0
Compound_511	CCOC(=O)CI	0.98	1.0
Compound_512	CCOC(=O)C#N	0.96	1.0
Compound_513	Cc1c(Cl)cccc1Br	0.95	1.0
Compound_514	CCC(=O)CC(C)C	0.9	1.0
Compound_515	OCC(=O)OC(C)C	0.86	1.0
Compound_516	CCCCCCCC(=O)OC(=O)CCCCCCC	0.68	1.0
Compound_517	ClCCC(=O)OCC	0.97	1.0
Compound_518	COc1ccc(cc1)Oc1cccc(c1)C=O	0.99	1.0
Compound_519	CCNC(=O)NCC	0.7	1.0
Compound_520	CCNC(=O)OCC	0.6	1.0
Compound_521	C=CCc1cc(ccc1O)Cc1ccc(c(c1)CC=C)O	0.99	1.0
Compound_522	CCCNC(=O)NCCC	0.7	1.0
Compound_523	CCCOC(=O)OCCC	0.96	1.0
Compound_524	CCC(=O)c1ccccc1Br	0.98	1.0
Compound_525	COCCNc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1	0.11	0.0
Compound_526	Brc1ccc(cn1)Br	0.99	1.0
Compound_527	Cc1ccc(cc1)I	0.99	1.0
Compound_528	Ic1ccc(cc1)I	0.99	1.0
Compound_529	CCOC(=O)C(=O)c1ccc(cc1)c1ccccc1	0.94	1.0
Compound_530	NCCCc1c[nH]c2c1cccc2	0.12	0.0
Compound_531	O=CC#C	0.97	1.0
Compound_532	CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)N	0.02	0.0
Compound_533	CC(=O)Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.82	1.0
Compound_534	ICCI	0.63	1.0
Compound_535	OCCI	0.97	1.0
Compound_536	CCNc1ccc(cc1N)Cl	0.59	1.0
Compound_537	Clc1ccc(c(n1)Cl)N	0.94	1.0
Compound_538	CC(=O)Nc1cc(N(=O)=O)c(cc1C)C	0.83	1.0
Compound_539	NC(=NCCCN=C(N)N)N	0.13	0.0
Compound_540	CNCC	0.82	1.0
Compound_541	CCNN	0.84	1.0
Compound_542	O=Cc1ccc(c(c1O)C)O	0.98	1.0
Compound_543	NNC=O	0.89	1.0
Compound_544	OCCC(C)(C)C	0.68	1.0
Compound_545	ClCCC(Cl)(C)C	0.95	1.0
Compound_546	O=C1OCC(=NN1)c1ccccc1	0.07	0.0
Compound_547	CCOS(=O)(=O)Cl	0.94	1.0
Compound_548	OC/C(=N/NC(=O)OC)/c1ccccc1	0.04	0.0
Compound_549	CC(=O)CC(N)(C)C	0.15	0.0
Compound_550	CC(CC(O)(C)C)C	0.68	1.0
Compound_551	CCC(NC(=O)N)(C)C	0.23	0.0
Compound_552	CCCCOS(=O)(=O)OCCCC	0.83	1.0
Compound_553	CCCCCC(O)(C)C	0.6	1.0
Compound_554	CCC=C(C)C	0.64	1.0
Compound_555	CCCCCCCCOC(=S)S	0.89	1.0
Compound_556	Cc1ccc(cc1)n1nc(cc1N)C	0.44	0.0
Compound_557	O=C(C=CC(=O)O)OCCOCCOC(=O)C=CC(=O)O	0.8	1.0
Compound_558	C[NH2+]CC(C)C	0.2	0.0
Compound_559	OCCN(=O)=O	0.5	0.0
Compound_560	CCNC(=O)C	0.82	1.0
Compound_561	CCNC(=S)N	0.62	1.0
Compound_562	O=N(=O)c1ccc(cc1)Oc1cc(C(=O)Oc2ccccc2)c(c2c1cccc2)O	0.96	1.0
Compound_563	CCN(c1ccc(cc1)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CCOC(=O)C	0.8	1.0
Compound_564	O=C(c1ccccc1C(=O)O)NCCNC(=O)c1ccccc1C(=O)O	0.01	0.0
Compound_565	CC(=O)OCCl	0.99	1.0
Compound_566	O=C1COc2c(C(=O)C1)cccc2	0.98	1.0
Compound_567	CCON(=O)=O	0.85	1.0
Compound_568	Clc1ccccc1CC(O)(C)C	0.86	1.0
Compound_569	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)NC(=O)CC(=O)C(C)(C)C)Cl	0.25	0.0
Compound_570	CC(C=C(C)C)C	0.76	1.0
Compound_571	CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C	0.78	1.0
Compound_572	Cc1[nH]cc(c1)C	0.97	1.0
Compound_573	SCc1ccc(cc1)OC	0.79	1.0
Compound_574	SCc1ccc(cc1)Cl	0.78	1.0
Compound_575	OC(c1ccc(cc1)Cl)(C1CC1)C1CC1	0.81	1.0
Compound_576	Nc1c(Sc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O	0.98	1.0
Compound_577	Brc1cncc(c1)Br	0.99	1.0
Compound_578	CN(c1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O)C	0.96	1.0
Compound_579	Cc1cccc(c1)I	0.99	1.0
Compound_580	Oc1cc2c(cc1S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O	0.66	1.0
Compound_581	CCCCCCCOC(=O)c1ccccc1O	0.98	1.0
Compound_582	Clc1cccc(c1)I	0.98	1.0
Compound_583	Ic1cccc(c1)I	0.99	1.0
Compound_584	ClCSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.91	1.0
Compound_585	Nc1cccc(c1)I	0.94	1.0
Compound_586	Oc1cccc(c1)I	0.99	1.0
Compound_587	Brc1cccc(n1)Br	1.0	1.0
Compound_588	Oc1cccc(=O)[nH]1	0.74	1.0
Compound_589	O=c1cn[nH]c(=S)[nH]1	0.12	0.0
Compound_590	OC(=O)CN1CC(=O)N(C1=S)c1ccccc1	0.0	0.0
Compound_591	CCC#CCO	0.99	1.0
Compound_592	CC[C@@H](Cc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N)C	0.98	1.0
Compound_593	CCCCCCOOC(=O)c1ccc(c(c1)c1ccccc1)c1ccc(cc1)C[C@H](CC)C	0.94	1.0
Compound_594	BrCc1cccc(c1)CBr	0.82	1.0
Compound_595	ClCc1cccc(c1)CCl	0.9	1.0
Compound_596	OCc1cccc(c1)CO	0.52	1.0
Compound_597	CCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)C#N	0.97	1.0
Compound_598	O=CNc1cccc(c1)N	0.87	1.0
Compound_599	O=C(c1cc(O)c(c(c1)O)O)Nc1ccccc1	0.88	1.0
Compound_600	CCCC(=O)Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)OC(=O)CCC	0.93	1.0
Compound_601	ClC1C(C1(Cl)Cl)(Cl)Cl	0.77	1.0
Compound_602	CCCCCCCCCCCCCCCC(=O)CC(=O)OCC	0.72	1.0
Compound_603	CCCC(=O)CC(C)C	0.85	1.0
Compound_604	CNC(=O)N(c1ccc(c(c1)Cl)Cl)O	0.23	0.0
Compound_605	CCOC(=O)CN(=O)=O	0.92	1.0
Compound_606	CCSCc1ccccc1	0.9	1.0
Compound_607	CCOC(=O)NC(=O)N	0.32	0.0
Compound_608	CSc1n[nH]c(=S)s1	0.68	1.0
Compound_609	Nc1ccc(cc1)Oc1ccc(c(c1)N)N	0.86	1.0
Compound_610	Cc1cc(=O)[nH]c(=O)[nH]1	0.07	0.0
Compound_611	Oc1cccc(c1)Nc1ccccc1C	0.94	1.0
Compound_612	O=Cc1cc(C)c(c(c1)C(=O)O)O	0.13	0.0
Compound_613	Brc1cccnc1	0.99	1.0
Compound_614	Clc1cccnc1	0.99	1.0
Compound_615	Clc1ccncc1	0.99	1.0
Compound_616	IC1CCCCC1	0.97	1.0
Compound_617	O=c1oc2c(cc1C(=O)OC(C)(C)C)cc1c3c2CCCN3CCC1	0.26	0.0
Compound_618	CNc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)[O-])ccc(=NC)c1	0.4	0.0
Compound_619	Clc1ccc(cc1Cl)c1nnc(o1)c1ccccc1	0.85	1.0
Compound_620	Clc1ccc(c(c1)Cl)c1nnc(o1)c1ccccc1	0.86	1.0
Compound_621	O=C(Nc1ccccn1)Nc1ccccn1	0.42	0.0
Compound_622	BrCCCC(C)C	0.9	1.0
Compound_623	CCCCC(=O)N	0.41	0.0
Compound_624	OCCNC(=O)Cc1ccccc1	0.17	0.0
Compound_625	ClCCCC(=O)O	0.63	1.0
Compound_626	CCOC(=O)CCC(=O)c1ccccc1	0.96	1.0
Compound_627	CCOCC(=O)O	0.71	1.0
Compound_628	CC(OC(=O)c1ccco1)C	0.71	1.0
Compound_629	CCSCC(=O)O	0.51	1.0
Compound_630	Cc1[nH]c(=O)[nH]c(=O)c1N	0.03	0.0
Compound_631	CCCCN(=O)=O	0.91	1.0
Compound_632	CCCNC(=O)N	0.6	1.0
Compound_633	CCCOC(=O)N	0.5	0.0
Compound_634	CCCON(=O)=O	0.93	1.0
Compound_635	Clc1ccc(cn1)C(=O)N	0.69	1.0
Compound_636	OCCCBr	0.96	1.0
Compound_637	CCCC#C	0.98	1.0
Compound_638	CCC#CC	0.95	1.0
Compound_639	O=C1COc2c1ccc(c2O)O	0.83	1.0
Compound_640	Oc1ccccc1OCc1ccccc1	0.99	1.0
Compound_641	Nc1ccccc1c1ccc(cc1)N(=O)=O	0.99	1.0
Compound_642	ICCCI	0.65	1.0
Compound_643	OCCCI	0.97	1.0
Compound_644	OC[C@H]([C@H]([C@@H]([C@H](COC(=O)c1ccccc1C(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O	0.43	0.0
Compound_645	CNCC=C	0.65	1.0
Compound_646	COCC=C	0.95	1.0
Compound_647	COCC#C	0.97	1.0
Compound_648	OC(=O)CSc1cc(Cl)ccc1Cl	0.58	1.0
Compound_649	COCCCl	0.87	1.0
Compound_650	CCNC=O	0.85	1.0
Compound_651	NC(=O)c1cc(c[nH]c1=O)c1ccncc1	0.02	0.0
Compound_652	CC(=C)CCC(=C)C	0.67	1.0
Compound_653	ClC(=O)/C=C/C(=O)Cl	0.93	1.0
Compound_654	O=C1CC(=Nc2c(N1)cccc2)C	0.01	0.0
Compound_655	CCOC(=O)CCC(=O)OC	0.76	1.0
Compound_656	COc1ccc(cc1N(=O)=O)C(=O)C	0.96	1.0
Compound_657	OCCCNc1cc(Cl)c(cc1N(=O)=O)Cl	0.49	0.0
Compound_658	CCCCC=C(C)C	0.37	0.0
Compound_659	CCOC(=O)C(C(=O)OCC)C(=O)OCC	0.44	0.0
Compound_660	CCCCCN(=O)=O	0.86	1.0
Compound_661	CCOC(=O)N(C(=NC(=O)NC1CCCCC1)N(C)C)C	0.3	0.0
Compound_662	O=Cc1ccccc1OCC(=O)O	0.27	0.0
Compound_663	ClCCCCC#N	0.93	1.0
Compound_664	CC(=O)OCCCCl	0.97	1.0
Compound_665	CCCOc1ccccc1O	0.99	1.0
Compound_666	ClCCCOC(=O)Cl	0.94	1.0
Compound_667	COCCOC(=O)Cl	0.98	1.0
Compound_668	OCc1ccnc2c1cccc2	0.91	1.0
Compound_669	NCCN1CCNC1=O	0.03	0.0
Compound_670	Oc1ccc(cc1C1CCCCC1)N(=O)=O	0.9	1.0
Compound_671	C#CCCC#C	0.93	1.0
Compound_672	CCCCCI	0.95	1.0
Compound_673	CCCCCCCCCCCCCCCCCCNCCC#N	0.88	1.0
Compound_674	ClCCCC#N	0.96	1.0
Compound_675	CCCCOC	0.96	1.0
Compound_676	CCCN=C=S	0.85	1.0
Compound_677	CCOCCC	0.97	1.0
Compound_678	O=N(=O)c1ccc(c(c1)N)Cl	0.95	1.0
Compound_679	ClCCOCC	0.92	1.0
Compound_680	CCOOCC	0.95	1.0
Compound_681	C1=CCC=CC1	0.94	1.0
Compound_682	O=C(c1ccc(c(c1)Cl)Cl)c1ccccc1	0.98	1.0
Compound_683	Clc1c(N(=O)=O)c(Cl)cc(c1N(=O)=O)Cl	0.96	1.0
Compound_684	N#N=Nc1ccc(cc1)C(=O)n1c2ccc(cc2c(c1C)CC(=O)O)OC	0.02	0.0
Compound_685	CC(COCC(C)C)C	0.87	1.0
Compound_686	Nc1nc2c(s1)cc(cc2)N(=O)=O	0.98	1.0
Compound_687	Cc1cc(C)c(c(c1)C(CC(C)(C)C)(C)C)O	0.99	1.0
Compound_688	CCOCCOC(=O)Cl	0.98	1.0
Compound_689	O=Cc1ccc(c(c1)Cl)Cl	0.94	1.0
Compound_690	CCCCCC#N	0.91	1.0
Compound_691	CCc1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.97	1.0
Compound_692	ClCCCCCCl	0.95	1.0
Compound_693	ICCCCCI	0.97	1.0
Compound_694	CCOC(=O)c1ccc(cc1)C=O	0.94	1.0
Compound_695	COc1ccccc1Oc1ccccn1	0.96	1.0
Compound_696	CCCCOCC	0.97	1.0
Compound_697	Cc1cccc2c1ccnc2	0.99	1.0
Compound_698	CCCCSC#N	0.96	1.0
Compound_699	C1CCC=CCC1	0.8	1.0
Compound_700	CCCCCCCCCCCCCCCCCC(=O)OCC=C	0.99	1.0
Compound_701	CCCC(=O)OC1CCCC1	0.97	1.0
Compound_702	CC(C(=O)OC1CCCC1)C	0.94	1.0
Compound_703	CCCCCCCC(=O)N	0.72	1.0
Compound_704	CCCCCCC1OCCCO1	0.97	1.0
Compound_705	CCCCCCCBr	0.96	1.0
Compound_706	CCCCCCCCl	0.98	1.0
Compound_707	ICCCCCCI	0.98	1.0
Compound_708	Oc1ccc(cc1)N1CCOCC1	0.51	1.0
Compound_709	NNC(=O)CCSCCC(=O)NN	0.55	1.0
Compound_710	CCCCCCCCI	0.99	1.0
Compound_711	OCCCCCCCO	0.96	1.0
Compound_712	CCCCCCC=NO	0.53	1.0
Compound_713	ClCCCOCCCCl	0.84	1.0
Compound_714	OCCCCCCCCO	0.97	1.0
Compound_715	ClCCCCCCBr	0.91	1.0
Compound_716	CCCCCCSCCCCCC	0.97	1.0
Compound_717	CC1CCC(CC1)Br	0.91	1.0
Compound_718	CCCCCCCCON=O	0.85	1.0
Compound_719	COC(=O)NN	0.83	1.0
Compound_720	OC(=O)c1cc2cc3ccccc3cc2cc1O	0.89	1.0
Compound_721	CCCCCCCCCCCCC#N	0.93	1.0
Compound_722	CCCCCCCSCCCCCCC	0.97	1.0
Compound_723	CCCCCCCCCCCCCCC#C	0.99	1.0
Compound_724	CCCCCCCCCCCCCCCC#N	0.94	1.0
Compound_725	Nc1cccnc1Cl	0.92	1.0
Compound_726	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_727	CCOc1cc(CCNC(=O)Cc2ccc(c(c2)OCC)OCC)ccc1OCC	0.04	0.0
Compound_728	ClCc1cc(C)c(cc1C)CCl	0.8	1.0
Compound_729	CSc1nc(Cl)cc(n1)Cl	0.81	1.0
Compound_730	CC(=O)Nc1ccc(cc1)OCCOC(=O)c1ccccc1OC(=O)C	0.29	0.0
Compound_731	CCCCCCCCCCCCCCCCCCI	0.99	1.0
Compound_732	ClCCn1c(=O)n(CCCl)c(=O)n(c1=O)CCCl	0.01	0.0
Compound_733	O=N(=O)c1cccc2c1n[nH]n2	0.94	1.0
Compound_734	C=CCOC(=O)C(CC(=O)OCC=C)(CC(=O)OCC=C)O	0.76	1.0
Compound_735	CC(CCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCC(C)C)C	0.66	1.0
Compound_736	CC(CCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC(C)C)C	0.68	1.0
Compound_737	CCC1(CC)C(=O)NC(=O)NC1=S	0.11	0.0
Compound_738	BrCC(Br)(Br)Br	0.98	1.0
Compound_739	Ic1ccc(c(c1)C(=O)O)C(=O)O	0.8	1.0
Compound_740	CCCC1(C)COC(OC1)Cc1ccccc1	0.85	1.0
Compound_741	CCCCCCCCCCCC(=O)OC1CCCCC1	0.96	1.0
Compound_742	BrCC(C)(C)C	0.99	1.0
Compound_743	N#CC(C)(C)C	0.98	1.0
Compound_744	O=CC(C)(C)C	0.95	1.0
Compound_745	CCCCOCCOC(=O)CCCCCCCC(=O)OCCOCCCC	0.91	1.0
Compound_746	ClCc1cccc(c1)C(=O)Cl	0.97	1.0
Compound_747	ClC(C(Br)(Cl)Cl)(Br)Cl	0.98	1.0
Compound_748	CN1CSCSC1	0.19	0.0
Compound_749	CC(COP(=O)(OCC(C)C)O)C	0.59	1.0
Compound_750	OC(=O)CCC(=NNC(=O)c1ccncc1)CCC(=O)O	0.02	0.0
Compound_751	CC(=O)Cc1ccncc1	0.95	1.0
Compound_752	CCNCCc1ccccn1	0.18	0.0
Compound_753	CN(CCc1ccccn1)C	0.01	0.0
Compound_754	CCCCc1nccc(c1)C	0.6	1.0
Compound_755	N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1	0.98	1.0
Compound_756	CCCCCCCC(=O)NN	0.89	1.0
Compound_757	ClCC(=O)c1ccc(cc1)O	0.95	1.0
Compound_758	BrCC(=O)C(=O)CBr	0.98	1.0
Compound_759	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Cl)N(=O)=O)Cl)N(=O)=O	0.9	1.0
Compound_760	CCCCNC(=O)NCC(=O)[O-]	0.11	0.0
Compound_761	S=c1[nH]c2c([nH]1)[nH]cnc2=O	0.04	0.0
Compound_762	CCC(c1cc(ccc1OCCCCNC(=O)c1cc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)N=C2C=CC(=O)c3c2c(ccc3)NNc2ccc(cc2S(=O)(=O)C)N(=O)=O)c2c(c1O)cccc2)C(CC)(C)C)(C)C	0.09	0.0
Compound_763	CCNc1cc(Cl)c(cc1N(=O)=O)Cl	0.89	1.0
Compound_764	CCN(c1ccc(c(c1)C)N=C1C=C(C(=O)NCCc2ccccc2NC(=O)C)C(=O)c2c1cccc2)CC	0.05	0.0
Compound_765	CC1=NN(C(=O)/C/1=C\1/C=C(/C=C/C=c/2\oc3c(n2CCCS(=O)(=O)O)cccc3)CC(C1)(C)C)c1ccc(cc1)S(=O)(=O)O	0.12	0.0
Compound_766	CC(CCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC(C)C)C	0.28	0.0
Compound_767	CCCCCCCCCCCC(=O)OCCN1C(=O)N(C(C1=O)(C)C)CCOC(=O)CCCCCCCCCCC	0.23	0.0
Compound_768	NC(=O)c1ccc(cc1)S(=O)(=O)N	0.2	0.0
Compound_769	COC(=O)C(C(C)C)N	0.13	0.0
Compound_770	N#CCc1ccc(cc1Cl)Cl	0.91	1.0
Compound_771	O=c1nc(N)[nH]c(c1Br)C	0.12	0.0
Compound_772	COC(=O)c1cc(ccc1Cl)N(=O)=O	0.9	1.0
Compound_773	Cc1cc(=S)[nH]c(=S)[nH]1	0.44	0.0
Compound_774	Clc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)Cl	0.99	1.0
Compound_775	CCCCCCCCCCCC(=O)OCCOC	0.95	1.0
Compound_776	COCCOCCOCCOC(C)C	0.86	1.0
Compound_777	COCCOCCOCCOCCOC(C)C	0.86	1.0
Compound_778	COCCOCCOCCOCCOCCOC(C)C	0.86	1.0
Compound_779	C=CCCCCCCCCCOCCC#N	0.9	1.0
Compound_780	Cc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2	0.04	0.0
Compound_781	CC(=O)c1ccc(s1)Cl	0.99	1.0
Compound_782	O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C	0.07	0.0
Compound_783	O=N(=O)c1cc(ccc1N)C(C)(C)C	0.97	1.0
Compound_784	Nc1ccccc1C(C)(C)C	0.94	1.0
Compound_785	COC(=O)c1cc(Cl)c(cc1N(=O)=O)Cl	0.97	1.0
Compound_786	COC(=O)c1cc(Cl)c(c(c1)N(=O)=O)Cl	0.96	1.0
Compound_787	COC(=O)c1cc(cc(c1Cl)Cl)N(=O)=O	0.97	1.0
Compound_788	COC(=O)c1c(ccc(c1Cl)Cl)N(=O)=O	0.91	1.0
Compound_789	COC(=O)c1cc(Cl)c(cc1Cl)N(=O)=O	0.85	1.0
Compound_790	CC(Nc1cccc(c1C)C)C	0.97	1.0
Compound_791	CCOC(=O)C(C(=O)OCC)(Br)Br	0.88	1.0
Compound_792	CCCCCCCN1C(=S)O/C(=C/C=c/2\oc3c(n2CC)cccc3)/C1=O	0.1	0.0
Compound_793	CCN1C(=S)S/C(=C(/C=c/2\oc3c(n2CC)cccc3)\C)/C1=O	0.22	0.0
Compound_794	CCn1/c(=C/C(=O)C)/sc2c1c1ccccc1cc2	0.42	0.0
Compound_795	CC(=O)SCC(=O)Nc1nc2c(s1)cccc2	0.23	0.0
Compound_796	Nc1[nH]c(=O)[nH]c(=O)c1Br	0.02	0.0
Compound_797	BrCC(CBr)(Br)C	0.92	1.0
Compound_798	COC(=O)CC(=O)c1ccc(cc1)F	0.96	1.0
Compound_799	N#CCN(c1cccc(c1)C)CC	0.68	1.0
Compound_800	CC(COC(=O)C(CC(=O)OCC(C)C)(CC(=O)OCC(C)C)O)C	0.56	1.0
Compound_801	COc1cc(N(=O)=O)c(cc1N)OC	0.93	1.0
Compound_802	CC(=O)Nc1cccc2c1ccc(c2O)C(=O)O	0.06	0.0
Compound_803	CCCCCCCC(=O)Oc1ccc(cc1)O	0.99	1.0
Compound_804	CCN(c1cccc(c1)NC(=O)CN=Nc1ccc(cc1Cl)S(=O)(=O)C)Cc1ccccc1	0.22	0.0
Compound_805	CCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)C)CCNC(=O)C	0.04	0.0
Compound_806	CCNc1cc(ccc1C)NC(=O)C	0.35	0.0
Compound_807	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)N)Cl	0.57	1.0
Compound_808	Cc1ccc(cc1NCC)N	0.45	0.0
Compound_809	CCCN(c1ccc(c(c1)NC(=O)C)N=Nc1nnc(s1)SCC)CCC	0.14	0.0
Compound_810	COCCN(c1ccc(c(c1)C)N=O)CC	0.47	0.0
Compound_811	Clc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)NC(=O)c1cccc(c1)N(=O)=O	0.1	0.0
Compound_812	COc1ccccc1NC(=O)CC(=O)c1cccc(c1)N(=O)=O	0.51	1.0
Compound_813	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)N(=O)=O)Cl)C(CC)(C)C)(C)C	0.5	0.0
Compound_814	Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCc1ccccc1	0.95	1.0
Compound_815	O=C(Nc1ccc(cc1Cl)Cl)CC(=O)C(C)(C)C	0.86	1.0
Compound_816	BrC(c1nnc(s1)C(Br)(Br)Br)(Br)Br	0.98	1.0
Compound_817	OC(=O)c1cc2c(s1)cccc2	0.92	1.0
Compound_818	NCCCOCCC(CCOCCCN)C	0.69	1.0
Compound_819	Cc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C(C)C	0.58	1.0
Compound_820	Nc1ccc2c(c1)C=C(C(=NNc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C2=O)S(=O)(=O)O	0.84	1.0
Compound_821	O=C(Nc1cc(Cl)c(cc1O)C)CSC(=O)C	0.25	0.0
Compound_822	O=C(C(=c1sc2c(n1C)c1ccccc1cc2)C(=O)c1ccco1)c1ccco1	0.21	0.0
Compound_823	CCOC(=O)c1c2c3ccccc3c(=O)c3c2c(n(c1=O)C)ccc3Nc1ccc(cc1S(=O)(=O)O)Cl	0.75	1.0
Compound_824	CCC(c1cc(ccc1OCCCCNC(=O)c1cc(Oc2ccc(cc2)N)c2c(c1O)cccc2)C(CC)(C)C)(C)C	0.02	0.0
Compound_825	O=Cc1cc2CCCN3c2c(c1O)CCC3	0.2	0.0
Compound_826	OCCN(c1ccccc1)c1ccccc1	0.32	0.0
Compound_827	CCCNC(=O)[C@@H]1CCC(=O)N1	0.04	0.0
Compound_828	CN1Cn2n(C1)c(=O)ccc2=O	0.03	0.0
Compound_829	CC(=O)C#N	0.93	1.0
Compound_830	COc1cc(N)ccc1OC	0.98	1.0
Compound_831	O=CC(O)O	0.49	0.0
Compound_832	CCC(=O)c1ccc2c(c1)cccc2	0.98	1.0
Compound_833	CCCCCCCCCCC1OCCO1	0.9	1.0
Compound_834	O=C(Nc1cc(ccc1Cl)N(=O)=O)CC(=O)C(C)(C)C	0.85	1.0
Compound_835	CCOC(=O)CCN1CCCC1	0.12	0.0
Compound_836	OC(=O)c1ccc(s1)N(=O)=O	0.56	1.0
Compound_837	CCOC(=O)CCC(=O)CCC(=O)OCC	0.94	1.0
Compound_838	N#C/C(=C(\C(=O)OC)/C#N)/c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1	0.18	0.0
Compound_839	OCc1ccc(cc1)Sc1ccccc1	0.89	1.0
Compound_840	O[C@]1(c2ccccc2)c2ccccc2[C@@](c2c1cccc2)(O)c1ccccc1	0.99	1.0
Compound_841	OC(=O)C(=O)Nc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)NC(=O)C(=O)O)N(=O)=O)N(=O)=O	0.39	0.0
Compound_842	OC(=O)C(=O)Nc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)N(=O)=O)NC(=O)C(=O)O)N(=O)=O	0.39	0.0
Compound_843	Clc1ccc(cc1)C(=O)c1ccccn1	0.99	1.0
Compound_844	OC(=O)CC1=CC(=O)OC1=O	0.2	0.0
Compound_845	Sc1cccc(c1)Br	0.97	1.0
Compound_846	Sc1ccccc1Br	0.95	1.0
Compound_847	Sc1ccccc1Cl	0.93	1.0
Compound_848	COc1cc(Cl)nc(n1)OC	0.26	0.0
Compound_849	OCCNC(=O)CCl	0.38	0.0
Compound_850	CCCC(=O)CC(=O)CC	0.59	1.0
Compound_851	Brc1cc(Br)c(c(c1)Br)C	0.98	1.0
Compound_852	CC[n+]1c(Cl)oc2c1cccc2	0.42	0.0
Compound_853	CCOc1cc(OCC)c(cc1OCC)C(=O)C	0.82	1.0
Compound_854	CC(=C)CN(CC(=C)C)CC(=C)C	0.13	0.0
Compound_855	CNC(=O)N(C)C	0.45	0.0
Compound_856	Cc1sccc1C	0.9	1.0
Compound_857	COc1cc(N=Nc2ccc(c(c2)S(=O)(=O)O)OC)c(cc1N)C	0.67	1.0
Compound_858	Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)n1nc2c(n1)c1ccccc1c(c2)S(=O)(=O)O	0.83	1.0
Compound_859	O=C(C(=O)O)Nc1cccc2c1C(=O)c1c(C2=O)cccc1NC(=O)C(=O)O	0.11	0.0
Compound_860	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)Sc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.94	1.0
Compound_861	O=C1C(c2ccc3c(n2)ccc2c3cccc2)C(=O)c2c1cccc2	0.73	1.0
Compound_862	CCCCCCCCCCCCC1=CC(=NNc2ccccc2N(=O)=O)C(=O)C=C1	0.21	0.0
Compound_863	CCNC(=O)OCCN(c1ccccc1)CCC#N	0.11	0.0
Compound_864	CCCCCCCCCCCCc1ccc(cc1)OCCOCCOP(=O)(O)O	0.92	1.0
Compound_865	CCCCCCOCCOCCOCCOCCOP(=O)(O)O	0.83	1.0
Compound_866	ClCCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.81	1.0
Compound_867	Cc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)N)CCCc1ccccc1	0.68	1.0
Compound_868	CCCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)N	0.81	1.0
Compound_869	O=S(=O)(c1ccccc1)Oc1cc2ccc(cc2cc1OS(=O)(=O)c1ccccc1)S(=O)(=O)N	0.67	1.0
Compound_870	O=S(=O)(c1ccccc1)Oc1cc2ccc(cc2cc1OS(=O)(=O)c1ccccc1)S(=O)(=O)Cl	0.96	1.0
Compound_871	CN(C(=O)N(C)C)C	0.83	1.0
Compound_872	CCCC(=O)NCCN(C)C	0.23	0.0
Compound_873	CC(=O)CCCl	0.97	1.0
Compound_874	CC(=O)c1ccc(c(c1)N(=O)=O)O	0.96	1.0
Compound_875	[O-]C(=O)c1ccccc1S(=O)(=O)[O-]	0.24	0.0
Compound_876	NN1CCCCC1	0.18	0.0
Compound_877	ClCCc1c(C)nc2n(c1=O)CCCC2	0.02	0.0
Compound_878	OC(=O)c1sc(c(c1)Br)Br	0.91	1.0
Compound_879	COc1cc(cc(c1O)Br)C(=O)O	0.85	1.0
Compound_880	CCc1cccc(c1NC(=O)CN(CC(=O)O)CC(=O)O)CC	0.01	0.0
Compound_881	OC(=O)c1c(C)cccc1C	0.59	1.0
Compound_882	Nc1nc(=O)c2c([nH]1)[nH]c(=S)[nH]2	0.04	0.0
Compound_883	Nc1ccc(cc1)n1nc2c(n1)ccc1c2cc(cc1S(=O)(=O)O)S(=O)(=O)O	0.91	1.0
Compound_884	CC1=CC(=NNc2ccc(c3c2cccc3)N=Nc2cccc(c2)S(=O)(=O)O)C(=O)C=C1	0.8	1.0
Compound_885	c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1	0.96	1.0
Compound_886	CCOC(=O)C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC	0.49	0.0
Compound_887	O=N(=O)c1ccc(cc1)S(=O)(=O)N	0.03	0.0
Compound_888	CC(CCOC(=O)Cl)CCOC(=O)Cl	0.9	1.0
Compound_889	CCOC(=O)C(C(=O)OCC)NC=O	0.11	0.0
Compound_890	OCCNC(=O)COc1ccccc1	0.03	0.0
Compound_891	O=C1c2ccc(c(c2C(=O)c2c1c(O)c(cc2)O)O)O	0.98	1.0
Compound_892	N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1ccc(cc1Cl)N=Nc1ccccc1)NCCCOCCOc1ccccc1	0.01	0.0
Compound_893	N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1ccc(cc1)N=Nc1ccccc1)NCCCOCCOc1ccccc1	0.01	0.0
Compound_894	N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1ccc(cc1Cl)S(=O)(=O)C)NCCCOCCOc1ccccc1	0.04	0.0
Compound_895	ClCCNC(=O)OCC	0.33	0.0
Compound_896	O=N(=O)c1cc(N(=O)=O)c(c(c1C)N(=O)=O)C	0.98	1.0
Compound_897	CCCCCCOCCOP(=O)(O)O	0.9	1.0
Compound_898	CCCCOCCOCCOS(=O)(=O)O	0.32	0.0
Compound_899	Brc1ccc(c(c1)C(=O)N)O	0.37	0.0
Compound_900	CSc1nc(=O)n(c(=O)[nH]1)c1c(Cl)cccc1Cl	0.03	0.0
Compound_901	O=c1[nH]cccc1N(=O)=O	0.38	0.0
Compound_902	O=C(c1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O	0.96	1.0
Compound_903	COC(C(C(OC)OC)Br)OC	0.92	1.0
Compound_904	ClCCCCOCCCCCl	0.8	1.0
Compound_905	CC(=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.91	1.0
Compound_906	O=C(CCC(=O)c1ccccc1)CCC(=O)O	0.43	0.0
Compound_907	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O	0.1	0.0
Compound_908	O=C1c2cc(Br)c(cc2C(=O)c2c1cccc2)N	0.99	1.0
Compound_909	COc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_910	CCCCOCCN	0.93	1.0
Compound_911	CCS(=O)(=O)N(C)C	0.73	1.0
Compound_912	Cc1ccc(cc1)S(=O)(=O)N1CCOCC1	0.41	0.0
Compound_913	O=C(C(Oc1ccc(cc1)Cl)(C)C)NC(=O)NCN1CCOCC1	0.08	0.0
Compound_914	Oc1ccc2c(c1Cl)cccc2	0.99	1.0
Compound_915	OCC1OC(C2C1OP(=O)(O2)O)n1cnc2c1ncnc2N	0.02	0.0
Compound_916	O=C(c1ccc(cc1)Br)CCC(=O)O	0.84	1.0
Compound_917	COC(=O)c1cccc(c1O)OC	0.6	1.0
Compound_918	CC(=O)Oc1ccc2c(c1)ccc(c2)Br	1.0	1.0
Compound_919	CCCCCCCCCCCC(=O)Oc1ccc2c(c1)cccc2	0.98	1.0
Compound_920	CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)cccc2	0.98	1.0
Compound_921	OCCN1C(=O)c2c(S1(=O)=O)cccc2	0.13	0.0
Compound_922	O=N(=O)c1cc(cc(c1Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.96	1.0
Compound_923	Oc1cccc2c1C(=O)c1c2cccc1	1.0	1.0
Compound_924	Nc1cccc2c1C(=O)c1c2cccc1	0.95	1.0
Compound_925	Clc1cc(C)c2c(n1)cccc2	1.0	1.0
Compound_926	O=C(c1ccccc1)Oc1c(ccc2c1cccc2)C(=O)C	0.96	1.0
Compound_927	O=C(c1ccccc1)CC(=O)c1ccc2c(c1O)cccc2	0.99	1.0
Compound_928	CCOC(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.72	1.0
Compound_929	CCCCCCS(=O)(=O)S(=O)(=O)CCCCCC	0.65	1.0
Compound_930	CCOC(=O)c1ccccc1C(c1ccc(cc1)O)c1ccc(cc1)O	0.99	1.0
Compound_931	CCCCCCCC(=O)NCCNCCO	0.84	1.0
Compound_932	CCCCCCCCCc1cc(C)cc(c1O)CCCCCCCCC	0.26	0.0
Compound_933	CCc1cc(ccc1O)C(C)(C)C	0.98	1.0
Compound_934	ClC(C(c1cccs1)c1cccs1)(Cl)Cl	0.98	1.0
Compound_935	CC(=O)OC(c1ccccc1N(=O)=O)OC(=O)C	0.88	1.0
Compound_936	ClCCCN1c2cc(C#N)ccc2Sc2c1cccc2	0.5	0.0
Compound_937	O=Cc1ccc(c(c1)OCc1ccccc1)OC	0.97	1.0
Compound_938	NCCCC(OCC)OCC	0.69	1.0
Compound_939	Oc1ccc(c(c1C)O)C	0.98	1.0
Compound_940	COCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCOC	0.02	0.0
Compound_941	COCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCO	0.02	0.0
Compound_942	COCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.25	0.0
Compound_943	N#CCCN(c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)C)CC	0.24	0.0
Compound_944	OCCN(c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)C)CCO	0.24	0.0
Compound_945	OCCNc1ccc(cc1C)N=Nc1ccc(cc1)N(=O)=O	0.79	1.0
Compound_946	O=C1CC(C)(C)CC(=O)C1N=Nc1ccc(cc1N(=O)=O)Cl	0.96	1.0
Compound_947	OCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CCO	0.7	1.0
Compound_948	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CCOC(=O)C	0.38	0.0
Compound_949	N#CCCN(c1ccc(cc1)N=Nc1sc2c(n1)ccc(c2)S(=O)(=O)C)CCOC(=O)C	0.11	0.0
Compound_950	Cc1cc(NCCN2C(=O)c3c(C2=O)cccc3)ccc1N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)C	0.34	0.0
Compound_951	OCCc1ccc(cc1)CCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.27	0.0
Compound_952	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(c(c1)Cl)N(=O)=O)CCN1C(=O)CCC1=O	0.18	0.0
Compound_953	CCNc1cc(NC(=O)C)c(cc1C)N=Nc1nnc(s1)SCC	0.25	0.0
Compound_954	S=C(Nc1ccccc1)NC(=[NH2+])NN=C(C)C	0.64	1.0
Compound_955	N#CC(=C/C=C/N(c1cccc(c1)C)C(=O)C)C#N	0.53	1.0
Compound_956	Cc1sc2c(n1)c1CCC=Cc1cc2	0.87	1.0
Compound_957	CC(CCNN(c1ccccn1)C)C	0.12	0.0
Compound_958	CCOC(=Nc1ccc(cc1)N(=O)=O)CC(=O)OCC	0.84	1.0
Compound_959	Clc1c(N)cc(c(c1Cl)Cl)Cl	0.99	1.0
Compound_960	COC(=O)c1cc(ccc1OC)S(=O)(=O)C	0.93	1.0
Compound_961	C1CCN(CO1)CN1CCCOC1	0.14	0.0
Compound_962	CCNc1cc(Cl)c(cc1NC(=O)C)Cl	0.79	1.0
Compound_963	CCN(c1ccc(c(c1)C)N=O)CCS(=O)(=O)NC	0.1	0.0
Compound_964	CC(/C=N/NC(=O)c1ccccc1)C	0.89	1.0
Compound_965	CCN(C(=O)N)CC	0.58	1.0
Compound_966	O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)Oc1ccc2c(c1)cccc2	0.58	1.0
Compound_967	COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC	0.86	1.0
Compound_968	CC(C(=O)OCC(COC(=O)C(C)C)(C)C)C	0.82	1.0
Compound_969	CCCC(=O)SCCN(C)C	0.51	1.0
Compound_970	Clc1ccc(c(c1)C(=O)O)N	0.48	0.0
Compound_971	NC(=N)Sc1nc2ccccc2nc1SC(=N)N	0.13	0.0
Compound_972	Oc1c2CCCN3c2c(cc1C(c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O)c1cc2CCCN4c2c(c1O)CCC4)CCC3	0.36	0.0
Compound_973	c1ccc(cc1)NC1=NN(CN1c1ccccc1)c1ccccc1	0.15	0.0
Compound_974	CCc1cccc(c1O)C(C)(C)C	0.98	1.0
Compound_975	CC(=O)Oc1ccccc1OC(=O)C	0.89	1.0
Compound_976	CC(C(=O)OC(C1CCCCC1)(C)C)C	0.59	1.0
Compound_977	Oc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.87	1.0
Compound_978	CCOC(=O)C(CCC(=O)OCC)CCC(=O)OCC	0.86	1.0
Compound_979	O=N(=O)c1cc(O)c(cc1Cl)N	0.93	1.0
Compound_980	Oc1ccc(cc1)Nc1ccc(cc1)N(C)C	0.91	1.0
Compound_981	CCn1c2ccc(cc2c2c1cccc2)Nc1ccc(cc1)O	0.82	1.0
Compound_982	CC(=O)Nc1cc(cc(c1O)N)N(=O)=O	0.11	0.0
Compound_983	COCCCNC(=O)c1cc(N)c2c(c1N(=O)=O)C(=O)c1c(C2=O)cccc1	0.09	0.0
Compound_984	CC1(C)C(=Nc2c1cccc2)C=NNc1ccc2c(c1)cccc2	0.59	1.0
Compound_985	c1ccc(cc1)n1cccc1	0.88	1.0
Compound_986	O=Cc1cc(Cl)ccc1O	0.99	1.0
Compound_987	S=C(c1ccccc1)Nc1ccccc1	0.94	1.0
Compound_988	CC[C@H](c1ccc(cc1)N1Cc2c(C1=O)cccc2)C(=O)O	0.06	0.0
Compound_989	O=Cc1cc(ccc1Cl)N(=O)=O	0.95	1.0
Compound_990	O=Cc1c(Cl)cccc1N(=O)=O	0.79	1.0
Compound_991	O=Cc1cc(Cl)ccc1Cl	0.96	1.0
Compound_992	CCN(c1cccc2c1cccc2)C(=O)c1ccc(cc1)N	0.79	1.0
Compound_993	Oc1ccc2c(c1)c(ccc2)NC(=O)c1ccccc1	0.99	1.0
Compound_994	CC(=O)Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O	0.92	1.0
Compound_995	CCCCc1ccc(cc1)c1cnc(nc1)c1ccc(cc1)C#N	0.68	1.0
Compound_996	Nc1cc(N(=O)=O)c(c(c1)S(=O)(=O)O)O	0.44	0.0
Compound_997	CCOc1ccc(cc1)Nc1cccc2c1cccc2	1.0	1.0
Compound_998	Nc1ccc(c(c1)S(=O)(=O)O)NC(=O)C(=O)O	0.15	0.0
Compound_999	OC(=O)c1ccc2c3c1cccc3c1c3c2cccc3c(cc1)C(=O)O	0.59	1.0
Compound_1000	Cc1oc(c(c1)C(=O)O)C	0.33	0.0