Index	SMILES	Probability	Label
Compound_1	CCOC(=O)c1cccc(c1)C(=O)OCC	0.76	1.0
Compound_2	O=C1O/C(=C/c2ccc3c(n2)cccc3)/c2c1cccc2	0.96	1.0
Compound_3	SCC(=O)OCC(COC(=O)CS)O	0.61	1.0
Compound_4	CCOC(=O)/C=C(/Nc1ccc(cc1Cl)Cl)\NNc1c(Cl)cc(cc1Cl)Cl	0.21	0.0
Compound_5	CNc1ccccc1Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O	0.79	1.0
Compound_6	CNc1nc2ccccc2nc1NC	0.1	0.0
Compound_7	CCCCCCCCCCCCCCCCCCOc1cc(c2ccccc2)c(c(c1)c1ccccc1)O	0.99	1.0
Compound_8	COc1ccc(cc1)c1cc2c(s1)cc(cc2)OC	0.97	1.0
Compound_9	N[C@H]1CC[C@H]2C[C@@H]1C2(C)C	0.06	0.0
Compound_10	COc1ccc(cc1O)N(=O)=O	0.98	1.0
Compound_11	NNC(=O)c1ccc(cc1)N(=O)=O	0.91	1.0
Compound_12	Ic1ccc(cc1)N(=O)=O	0.98	1.0
Compound_13	Cc1ccc(c(c1)C)NC(=O)c1ccc(c(c1)N)C	0.91	1.0
Compound_14	Cc1cc(C)c(cc1S(=O)(=O)O)N	0.65	1.0
Compound_15	Cc1cc(C)c(c(c1)O)C(=O)O	0.41	0.0
Compound_16	Oc1ccc(c2c1C(=O)c1c(C2=O)cccc1NC(=O)c1ccccc1)NC(=O)c1ccccc1	0.88	1.0
Compound_17	CC(P(c1ccccc1)c1ccccc1)C	0.99	1.0
Compound_18	OC(=O)COc1cc(ccc1N)N(=O)=O	0.1	0.0
Compound_19	CC(=O)Nc1ccc(cc1N)N	0.49	0.0
Compound_20	Nc1ccc(cc1)OCc1ccccc1	0.98	1.0
Compound_21	ClCCN(c1ccc(c(c1)C)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.97	1.0
Compound_22	Oc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)O)N	0.93	1.0
Compound_23	Clc1cc(Cl)c2c(c1)C(=O)C(=O)N2	0.34	0.0
Compound_24	C/C=C/c1ccccc1	0.96	1.0
Compound_25	CC(=O)Nc1ccc(c(c1)N)C	0.78	1.0
Compound_26	CC(=O)Nc1cc(C)ccc1O	0.69	1.0
Compound_27	COc1ccc(cc1NC(=O)CC(=O)C)OC	0.5	0.0
Compound_28	CCCCCCCCCc1ccc(c(c1)C=O)O	0.93	1.0
Compound_29	CC(=S)Nc1ccccc1	0.96	1.0
Compound_30	CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1	0.71	1.0
Compound_31	COc1ccc(cc1N)NC(=O)C	0.44	0.0
Compound_32	CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1	0.96	1.0
Compound_33	CCN(c1ccc(c(c1)N)C)C(=O)C	0.64	1.0
Compound_34	COc1cc(Cl)c(cc1N)C	0.93	1.0
Compound_35	CCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.41	0.0
Compound_36	ClN=C1C=CC(=NCl)C=C1	0.24	0.0
Compound_37	Nc1ccc2c(c1)c1ccccc1[nH]2	0.97	1.0
Compound_38	CCOC(=O)CN=N#N	0.41	0.0
Compound_39	COc1ccc(cc1N(=O)=O)CCl	0.91	1.0
Compound_40	Clc1cc(c(cc1Cl)Cl)S(=O)(=O)O	0.87	1.0
Compound_41	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	0.01	0.0
Compound_42	CCOC(=O)NCC(=O)CCl	0.39	0.0
Compound_43	Clc1ccc(cc1)I	0.98	1.0
Compound_44	CN(C1=C[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)ccc(c1)Nc1ccccc1)C	0.37	0.0
Compound_45	NC1=C(C)[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)ccc(c1)Nc1ccccc1	0.5	0.0
Compound_46	O=C1CCC(=O)CC1	0.97	1.0
Compound_47	Oc1ccc(cc1)S	0.97	1.0
Compound_48	Oc1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1C(=O)O	0.59	1.0
Compound_49	CCCCCOC(=O)CS	0.97	1.0
Compound_50	CCCCCCCCCCCCOC(=O)CCS	0.98	1.0
Compound_51	CCOC(=O)CC(=O)CCl	0.9	1.0
Compound_52	CCCCN(c1nc(Cl)nc(n1)Cl)C1CC(C)(C)NC(C1)(C)C	0.02	0.0
Compound_53	FC(c1ccc2c(c1)[n+](CCCCS(=O)(=O)[O-])c(n2C)C)(F)F	0.07	0.0
Compound_54	Cn1c(=CC=Cc2n(C)c3c([n+]2CCCS(=O)(=O)[O-])cc(cc3)C(F)(F)F)n(c2c1ccc(c2)C(F)(F)F)CCCS(=O)(=O)[O-]	0.17	0.0
Compound_55	OC(=O)CN1C(=S)SC(=CC=c2oc3c(n2Cc2ccccc2)cccc3)C1=O	0.02	0.0
Compound_56	CCn1c(C)[n+](c2c1cc(Cl)c(c2)C(F)(F)F)CCCCS(=O)(=O)[O-]	0.43	0.0
Compound_57	COc1ccc2c(c1)ccc(=O)n2CC	0.23	0.0
Compound_58	O=C(NC(=O)C)NC(=O)C	0.23	0.0
Compound_59	Pc1ccccc1	0.98	1.0
Compound_60	CCCCCOCc1ccccc1	0.95	1.0
Compound_61	NC(=O)CCC(=O)O	0.03	0.0
Compound_62	NCCCNCCCNCCNCCCNCCCN	0.11	0.0
Compound_63	CCCCCCCSC	0.96	1.0
Compound_64	Clc1ccc2c(c1)nc1c(n2)n(c(=CC=C2C(=NN(C2=O)c2ccccc2)C)n1c1ccccc1)c1ccccc1	0.04	0.0
Compound_65	COC(=O)C[C@@H](C(=O)OC)N	0.01	0.0
Compound_66	OC1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.0	0.0
Compound_67	CC(=O)NCCSSCCNC(=O)C	0.11	0.0
Compound_68	CCCCCCI	0.96	1.0
Compound_69	O=CCCCCCCC=O	0.88	1.0
Compound_70	OCc1cc(Cl)ccc1OCC(=O)O	0.43	0.0
Compound_71	O=C1C=C(C)Sc2c(N1)cccc2	0.83	1.0
Compound_72	CCn1c2ccc(cc2c2c1cccc2)N=C1C(=C(Cl)C(=Nc2ccc3c(c2)c2ccccc2n3CC)C(=C1Cl)Cl)Cl	0.14	0.0
Compound_73	OS(=O)(=O)c1cccc2c1ccc1c2n[nH]n1	0.89	1.0
Compound_74	Cc1cc(cc(c1N)Cl)S(=O)(=O)O	0.41	0.0
Compound_75	Cc1cc(N)c(c(c1)S(=O)(=O)O)O	0.49	0.0
Compound_76	CC1=NN(C(=O)C1)c1c(C)cc(cc1Cl)S(=O)(=O)O	0.44	0.0
Compound_77	Nc1cc(cc(c1C)Cl)S(=O)(=O)O	0.36	0.0
Compound_78	OC(=O)c1cccc(c1N)Cl	0.48	0.0
Compound_79	O=C(OCC1CCC=CC1)CCCCC(=O)OCC1CCC=CC1	0.95	1.0
Compound_80	C=CCN(c1c(C)cc(cc1C)OC(=O)NC)CC=C	0.71	1.0
Compound_81	Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)N	0.88	1.0
Compound_82	C=CC(=O)N1C(C)(C)CC(CC1(C)C)OC(=O)C(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C(=O)C=C)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.41	0.0
Compound_83	O=C1/C(=N/Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)O)S(=O)(=O)O)/C=Cc2c1c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O	0.63	1.0
Compound_84	CC1CCN(CC1)CN1CCC(CC1)C	0.29	0.0
Compound_85	NC(=S)Nc1c(C)cccc1C	0.48	0.0
Compound_86	O=C(Cc1ccccc1)NC(=O)N	0.12	0.0
Compound_87	Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C	0.96	1.0
Compound_88	NC(=O)Nc1cccc(c1)C	0.72	1.0
Compound_89	Oc1cc2cc(ccc2cc1N)S(=O)(=O)O	0.95	1.0
Compound_90	O=NN1C(C)(C)CC(=O)CC1(C)C	0.21	0.0
Compound_91	CNC(=O)Oc1cccc(c1)C(C)C	0.97	1.0
Compound_92	NC(=O)C1=NN(C(=O)C1)c1ccccc1	0.03	0.0
Compound_93	O=C1CC(=NN1c1ccc(cc1)N)C	0.05	0.0
Compound_94	O=C1CC(=NN1c1ccc(cc1)N(=O)=O)C	0.28	0.0
Compound_95	Cn1c(c[nH]c1=S)C(=O)O	0.01	0.0
Compound_96	[O-]C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	0.01	0.0
Compound_97	BrCC(=O)OC(OC)(C)C	0.92	1.0
Compound_98	C=CC(=O)OCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.8	1.0
Compound_99	CCCCCc1c(CCCCC)cccc1OP(=O)(O)O	0.53	1.0
Compound_100	Cc1ccc(cc1)S(=O)(=O)c1ccccc1	0.92	1.0
Compound_101	Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)Cl)Cl	0.88	1.0
Compound_102	Cc1cc(Cc2cc(C)cc(c2O)C2CCCC2)c(c(c1)C1CCCC1)O	0.89	1.0
Compound_103	Clc1ccc(c(c1N)Cl)C	0.97	1.0
Compound_104	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1Br)N(=O)=O)CCc1ccccc1	0.89	1.0
Compound_105	Clc1cc(ccc1N=Nc1ccc2c(c1)c1ccccc1[nH]2)N(=O)=O	0.97	1.0
Compound_106	COc1cccc2c1C(=O)c1c(C2=O)cccc1OC	0.98	1.0
Compound_107	Nc1cccc2c1C(=O)c1c(C2=O)c(N)ccc1N	0.83	1.0
Compound_108	C=CCCOC(=O)CCCCC(=O)O	0.47	0.0
Compound_109	CC(Nc1nc(nc(n1)c1ccccc1)Nc1cc(C(=O)C)c(c2c1C(=O)c1ccccc1C2=O)N)C	0.39	0.0
Compound_110	O=C1c2ccccc2C(=O)c2c1c(N)c(c(c2N)Br)Br	0.97	1.0
Compound_111	CC(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.89	1.0
Compound_112	O=C1c2ccccc2c2c3c1cccc3c(cc2)Cl	1.0	1.0
Compound_113	O=N(=O)c1cc(ccc1Cl)S(=O)(=O)N(c1ccccc1)C	0.93	1.0
Compound_114	Clc1ccc2c(n1)C(=NCc1n2cnn1)c1ccccc1Cl	0.01	0.0
Compound_115	CCNC1=C(C)[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)cc(c(c1)NC)C	0.2	0.0
Compound_116	COCc1cc(ccc1CC)N(=O)=O	0.83	1.0
Compound_117	ClCc1cc(ccc1C(C)C)N(=O)=O	0.95	1.0
Compound_118	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(CO)(CO)CC	0.4	0.0
Compound_119	CCCCCCCCCc1cc(Cc2cc(CCCCCCCCC)cc(c2O)CCCCCCCCC)c(c(c1)Cc1cc(CCCCCCCCC)cc(c1O)CCCCCCCCC)O	0.46	0.0
Compound_120	CCC(c1ccc(cc1)C(=O)c1ccccc1C(=O)O)(C)C	0.83	1.0
Compound_121	CN1CCC(CC1)CCCC1CCN(CC1)C	0.2	0.0
Compound_122	CC(Nc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2)C	0.58	1.0
Compound_123	CCCCCP(=O)(OCCCCC)OCCCCC	0.97	1.0
Compound_124	Cc1ccc2c(c1C)cccc2C	0.99	1.0
Compound_125	CCC(c1ccc(c(c1)C)O)(c1ccc(c(c1)C)O)C	0.99	1.0
Compound_126	CCOC(=O)/C=C/c1ccc(cc1)N=Cc1ccc(cc1)OC	0.87	1.0
Compound_127	Oc1ccc(cc1)Nc1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)O	0.88	1.0
Compound_128	OCCOc1ccc(cc1)N	0.24	0.0
Compound_129	S=c1ssc(c1C)c1cnccn1	0.16	0.0
Compound_130	O=C(c1cccc2c1cccc2)c1ccccc1	0.98	1.0
Compound_131	O=N(=O)OCC(ON(=O)=O)C	0.76	1.0
Compound_132	CCn1c(=O)n(CC=C)c(cc1=O)N	0.04	0.0
Compound_133	C1CCC(CC1)N1CCOCC1	0.1	0.0
Compound_134	CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)C(=O)C	0.53	1.0
Compound_135	COCN=C=O	0.68	1.0
Compound_136	OC(=O)c1ccc(cc1)N=N#N	0.48	0.0
Compound_137	Clc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)Cl)O	0.93	1.0
Compound_138	O=[I](=O)c1ccccc1C(=O)O	0.56	1.0
Compound_139	C1CN2C(C1)CCC2	0.35	0.0
Compound_140	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1	0.02	0.0
Compound_141	CC(c1ccccc1N)C	0.99	1.0
Compound_142	O=C1NC(OC21CC(C)(C)NC(C2)(C)C)(C)C	0.02	0.0
Compound_143	O=C1C=Cc2c(/C/1=N/Nc1ccc(cc1O)N(=O)=O)cccc2	0.46	0.0
Compound_144	Cc1ccc(cc1C)SSc1ccc(c(c1)C)C	0.97	1.0
Compound_145	Clc1ccccc1C(c1ccc(c(c1)C)N)(c1ccc(c(c1)C)N)O	0.93	1.0
Compound_146	COC(=O)/C=C(/NC(=O)NC(C)(C)C)\C	0.19	0.0
Compound_147	Cc1ccc(c(c1)SSc1cccc(c1C)C)C	0.97	1.0
Compound_148	Cc1ccc(c(c1)SSc1ccc(c(c1)C)C)C	0.97	1.0
Compound_149	Clc1cccc(c1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1cccc(c1)Cl	0.95	1.0
Compound_150	Clc1cccc(c1C(c1cc(C)c(c(c1)C)N)(c1cc(C)c(c(c1)C)N)O)Cl	0.87	1.0
Compound_151	CCOC(=O)CNCc1ccccc1	0.56	1.0
Compound_152	CNc1ccc2c(c1)ccc(c2)S(=O)(=O)O	0.98	1.0
Compound_153	CCCC=NCCCCCCN	0.65	1.0
Compound_154	CC(=O)Nc1nnc(s1)SCc1ccccc1	0.53	1.0
Compound_155	CCCCCCCCCC(SCCO)(C)C	0.82	1.0
Compound_156	O=C(c1ccccc1)Oc1ccccc1OC(=O)c1ccccc1	0.92	1.0
Compound_157	O=C(c1ccccc1)Nc1ncc(s1)N(=O)=O	0.91	1.0
Compound_158	N#CC1(CCCC1)c1ccc(cc1)Cl	0.97	1.0
Compound_159	N#CC1(CC1)c1ccc(cc1)Cl	0.91	1.0
Compound_160	N#CC1(CCCCC1)c1ccc(cc1)Cl	0.96	1.0
Compound_161	CCCCCc1ccc(cc1)C(=O)Sc1ccc(cc1)C#N	0.97	1.0
Compound_162	CSc1nc(Cl)c(c(n1)Cl)c1ccccc1	0.78	1.0
Compound_163	N#CCCNS(=O)(=O)c1ccc(c(c1)N)Cl	0.14	0.0
Compound_164	CCCCCCCCCCCCCCc1sc(nc1c1ccccc1)N	0.73	1.0
Compound_165	OC(=O)c1cc(c2c(c1O)cccc2)S(=O)(=O)N	0.06	0.0
Compound_166	Nc1ccc(cc1C)C1(CCCCC1)c1ccc(c(c1)C)N	0.4	0.0
Compound_167	CCN(c1ccc(c(c1)C)N=O)CC	0.6	1.0
Compound_168	O=C(c1ccccc1)OOC(=O)C	0.2	0.0
Compound_169	O=C(c1ccccc1)SSC(=O)c1ccccc1	0.9	1.0
Compound_170	O=C(c1ccccc1)NCCNC(=O)c1ccccc1	0.09	0.0
Compound_171	OC(=O)Cc1ccccc1C	0.25	0.0
Compound_172	CCOC(=O)C(=NOC)c1csc(n1)N	0.09	0.0
Compound_173	CO/N=C(/c1csc(n1)NC(=O)CCl)\C(=O)O	0.03	0.0
Compound_174	COc1cccc2c1C(=O)c1c(C2=O)c(OC)ccc1	0.98	1.0
Compound_175	Ic1cccc(c1)N(=O)=O	0.98	1.0
Compound_176	N#CCCN(c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C)CC	0.83	1.0
Compound_177	BrC(C(=O)OCc1ccccc1)Br	0.97	1.0
Compound_178	BrCC(=O)OC(COC(=O)CBr)COC(=O)CBr	0.94	1.0
Compound_179	NC(=O)c1cccc(c1)N(=O)=O	0.73	1.0
Compound_180	OC(=O)c1ccc(o1)N(=O)=O	0.34	0.0
Compound_181	CCCCC(COC1OCC(CO1)(CC)CCCC)(COC1OCC(CO1)(CC)CCCC)CC	0.91	1.0
Compound_182	CNC(=O)Cl	0.62	1.0
Compound_183	NCC(OCC)OCC	0.9	1.0
Compound_184	CC(CC[NH+](CCC(C)C)CCC(C)C)C	0.16	0.0
Compound_185	CCN(c1ccccc1)C(=O)Nc1ccccc1	0.75	1.0
Compound_186	NC(=S)NNc1ccccc1	0.64	1.0
Compound_187	CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC	0.67	1.0
Compound_188	CCCCCOC(=O)CCC(=O)OCCCCC	0.86	1.0
Compound_189	O=c1[nH]oc2c1CCNC2	0.0	0.0
Compound_190	C=CCN(c1cc(ccc1OC)NC(=O)C)CCC#N	0.17	0.0
Compound_191	CCN(c1ccc(c(c1)NC(=O)COc1ccccc1)N=Nc1c(Br)cc(c2c1cns2)N(=O)=O)CC	0.33	0.0
Compound_192	CCCCCCN(=O)=O	0.9	1.0
Compound_193	NCCCCCCCN	0.7	1.0
Compound_194	N#CCCCCCC#N	0.94	1.0
Compound_195	CC(Cc1ccc(cc1)C(C(=O)OCc1ccccn1)C)C	0.31	0.0
Compound_196	Clc1cc(C(C)C)c(c(c1C)Sc1c(C)c(Cl)cc(c1O)C(C)C)O	0.95	1.0
Compound_197	CCC1(C)CC(=O)NC(=O)C1	0.03	0.0
Compound_198	CCc1ccccc1Nc1ccccc1CC	0.79	1.0
Compound_199	CCCCCCCCCCCCCCc1c(O)ccc(c1CCCCCCCCCCCCCC)O	0.55	1.0
Compound_200	Cc1ncsc1CCC(=O)O	0.03	0.0
Compound_201	Cc1ncsc1CCCO	0.37	0.0
Compound_202	Cc1ncsc1CCCCl	0.87	1.0
Compound_203	Clc1ccc(cc1)Sc1ccccc1C(=O)O	0.77	1.0
Compound_204	Clc1ccc2c(c1)sc1c(c2=O)cccc1	0.89	1.0
Compound_205	Nc1ccc2c(c1)oc1c(n2)c(Cl)c(c(=O)c1Cl)Cl	0.14	0.0
Compound_206	COc1ccc(cc1S(=O)(=O)O)N	0.51	1.0
Compound_207	CC(=O)Nc1cccc2c1cc(O)cc2	0.96	1.0
Compound_208	O=C(c1ccc(cc1)N(=O)=O)Nc1ccc(c(c1)S(=O)(=O)O)N	0.96	1.0
Compound_209	CCN(C(=O)c1ccccc1)c1ccc(cc1)N	0.72	1.0
Compound_210	O=C(C(C)(C)C)OCc1ccc2c(c1)OCO2	0.62	1.0
Compound_211	COc1cc(ccc1N)S(=O)(=O)O	0.75	1.0
Compound_212	CCCCCCCCCCCCCC1=NC(CO1)(CO)CO	0.12	0.0
Compound_213	CC(P(C(C)C)C(C)C)C	0.97	1.0
Compound_214	C1CCC(CC1)P(c1ccccc1)C1CCCCC1	0.99	1.0
Compound_215	OC(=O)c1cnc2c(c1)cccc2	0.88	1.0
Compound_216	OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O	0.77	1.0
Compound_217	COCCBr	0.9	1.0
Compound_218	CC[NH+]1CC[NH+](CC1)CC	0.28	0.0
Compound_219	CCCCc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)CCCC	0.95	1.0
Compound_220	CCCCCc1ccc(cc1)c1ccc(cc1)C	0.89	1.0
Compound_221	Oc1cc(cc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O	0.92	1.0
Compound_222	O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)Nc1ccc(cc1)NC(=O)C	0.92	1.0
Compound_223	Clc1nc(nc2c1cccc2)c1ccccc1	0.97	1.0
Compound_224	ClC(C(C(=O)O)(C)C)Cl	0.77	1.0
Compound_225	COC(=O)c1cc(Nc2ccc(cc2)C)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.67	1.0
Compound_226	NC(=O)CN1C=CCC(=C1)C(=O)N	0.02	0.0
Compound_227	N#[N+]c1ccc(c(c1)Cl)N(C)C	0.99	1.0
Compound_228	Oc1c(Br)cc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)N	0.92	1.0
Compound_229	CC(N(c1ccc(c(c1)C)N)CCCCS(=O)(=O)O)C	0.16	0.0
Compound_230	CCOC(=O)C(=O)CCc1ccccc1	0.97	1.0
Compound_231	CCC1(CCCC1)c1cc(C)cc(c1O)C	0.73	1.0
Compound_232	NC(=S)Nc1ccc(c(c1)N)C	0.9	1.0
Compound_233	O=C1OC(=O)c2c3c1cccc3c(cc2)N	0.84	1.0
Compound_234	Cc1ccc2c(c1)ccc(n2)C1C(=O)c2c(C1=O)cccc2	0.91	1.0
Compound_235	Cc1cc(C)c2c(c1)cco2	0.97	1.0
Compound_236	NNC1CCCCC1	0.69	1.0
Compound_237	CCOC(=O)C(=O)c1csc(n1)NC=O	0.21	0.0
Compound_238	CCOC(=O)Cc1csc(n1)NC=O	0.25	0.0
Compound_239	O=C(C1CCC(CC1)CN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	0.13	0.0
Compound_240	O=C(C(=C)C)OCCN1CC1	0.07	0.0
Compound_241	C=CC(=O)OCCN1CC1	0.13	0.0
Compound_242	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCC(=O)NCC	0.39	0.0
Compound_243	O=C(Nc1ccc2c(c1)C=C/C(=N\Nc1ccc3c(c1)ccc(c3)S(=O)(=O)O)/C2=O)Nc1ccc2c(c1)C=C/C(=N/Nc1ccc3c(c1)ccc(c3)S(=O)(=O)O)/C2=O	0.84	1.0
Compound_244	CCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC	0.34	0.0
Compound_245	CCCCCCCCCCOC(=O)c1ccccc1N(=O)=O	0.95	1.0
Compound_246	CCCCCCCCOC(=O)c1ccc(cc1)N(=O)=O	0.96	1.0
Compound_247	C1CCCCCCCC2(CCC1)OCCO2	0.79	1.0
Compound_248	O=C/C(=C/c1ccccc1C(C)C)/C	0.79	1.0
Compound_249	CC1=NN(C(=O)/C/1=C/c1ccc(cc1)N(C)C)c1cc(ccc1Cl)S(=O)(=O)O	0.37	0.0
Compound_250	Nc1ccc(cc1)C(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.96	1.0
Compound_251	Cc1cc(Cc2ccccc2)cc(c1O)Cl	0.97	1.0
Compound_252	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1cc(C)c(cc1OC)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.49	0.0
Compound_253	COC(=O)CCN(c1cc(ccc1OC)NC(=O)C)CCOC(=O)C	0.12	0.0
Compound_254	Nc1c(C)ccc2c1ccc(c2)c1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.98	1.0
Compound_255	CCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)O)Cc1ccccc1Cl	0.96	1.0
Compound_256	O=C(c1ccccc1)Nc1cc(N=Nc2ccc(cc2)N(CCOC(=O)c2ccccc2)CCOC(=O)c2ccccc2)ccc1N=Nc1ccc(cc1C)N=Nc1ccccc1C	0.03	0.0
Compound_257	Brc1cc2cccc3c2c(c1)c1ccccc1C3=O	1.0	1.0
Compound_258	N#Cc1ccc(cc1)Oc1ccc(cc1)C#N	0.97	1.0
Compound_259	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCC#N	0.66	1.0
Compound_260	COC(=O)CCNc1cc(ccc1OC)NC(=O)C	0.02	0.0
Compound_261	Nc1ccc(cc1)Cc1cc(ccc1N)Cc1ccc(c(c1)Cc1ccc(cc1)N)N	0.91	1.0
Compound_262	Cc1ccc(c(c1)C)SSc1cc(C)ccc1C	0.97	1.0
Compound_263	Cc1ccc(c(c1)C)SSc1c(C)cccc1C	0.98	1.0
Compound_264	Cc1ccc(c(c1)C)SSc1ccc(c(c1)C)C	0.97	1.0
Compound_265	c1ccc2c(c1)c1cc3ncoc4c5c3c3c1c(c2)ccc3c1c5c2c(c4)c3ccccc3cc2cc1	0.55	1.0
Compound_266	Cc1ccc(c(c1)C)SSc1cccc(c1C)C	0.98	1.0
Compound_267	Cc1c(cccc1C)SSc1c(C)cccc1C	0.97	1.0
Compound_268	Cc1cc(ccc1C)SSc1cccc(c1C)C	0.97	1.0
Compound_269	Cc1cc(SSc2cccc(c2C)C)cc(c1)C	0.97	1.0
Compound_270	O=C=NC1CCC(CC1)CC1CCC(CC1)NC(=O)OCCOCCOC(=O)NC1CCC(CC1)CC1CCC(CC1)N=C=O	0.04	0.0
Compound_271	OCCOCCNc1ccc(c2c1cccc2)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.41	0.0
Compound_272	Cc1ccc(c(c1)C)SSc1cc(C)cc(c1)C	0.97	1.0
Compound_273	Cc1ccc(c(c1)SSc1c(C)cccc1C)C	0.97	1.0
Compound_274	Cc1cc(SSc2cc(C)ccc2C)cc(c1)C	0.97	1.0
Compound_275	Cc1cc(ccc1C)SSc1c(C)cccc1C	0.97	1.0
Compound_276	Cc1cc(SSc2c(C)cccc2C)cc(c1)C	0.97	1.0
Compound_277	Cc1cc(SSc2ccc(c(c2)C)C)cc(c1)C	0.97	1.0
Compound_278	COc1cc(cc(c1OC)OC)C(=O)OC(C)C	0.74	1.0
Compound_279	CCn1c(=O)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2	0.1	0.0
Compound_280	CC(=O)OCCNCCOC(=O)C	0.51	1.0
Compound_281	CCN1CCS/C/1=C/C(=C/1\OC(=S)N(C1=O)CC)/C	0.16	0.0
Compound_282	Clc1ccc2c(c1)C(=O)c1c3c2ccc2c3c(cc1)c1c3c2ccc2c3c(cc1)c1c(C2=O)cc(cc1)Cl	1.0	1.0
Compound_283	NCC1CCC(CC1)(CC)CN	0.18	0.0
Compound_284	CCc1cc(CC)c(c(c1Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1c(CC)cc(c(c1CC)S(=O)(=O)O)CC)CC)S(=O)(=O)O	0.54	1.0
Compound_285	Nc1ccc(c(c1)C)C(c1ccc(cc1C)N)(c1ccccc1Cl)O	0.93	1.0
Compound_286	COc1ccc2c3c1c(OC)ccc3c(=O)n(c2=O)Cc1ccccc1	0.33	0.0
Compound_287	CC(Nc1ccc(cc1)N(C(C)C)C(C)C)C	0.32	0.0
Compound_288	CCN(c1cccc(c1)C)Cc1ccccc1Cl	0.8	1.0
Compound_289	COc1cc(N)c(cc1N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)C	0.97	1.0
Compound_290	Clc1cccc(c1C(c1cc(C)c(c(c1)C)N)c1cc(C)c(c(c1)C)N)Cl	0.99	1.0
Compound_291	Cc1cc(SSc2cc(C)cc(c2)C)cc(c1)C	0.98	1.0
Compound_292	CC(Cc1ccc(c(c1)CC(C)C)O)C	0.9	1.0
Compound_293	CC(C1CCC2(CC1)OCCCO2)C	0.67	1.0
Compound_294	CC(C1CCC2(CC1)OCCCO2)(C)C	0.26	0.0
Compound_295	CCC(C1CCC2(CC1)OCCCO2)(C)C	0.64	1.0
Compound_296	COc1cc(N)c(cc1N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)C	0.98	1.0
Compound_297	N#CC(=C1CCN(CC1)Cc1ccccc1)c1ccccc1	0.06	0.0
Compound_298	Cc1cccc(c1)N(c1ccccc1)c1ccc(cc1)c1ccc(cc1)N(c1cccc(c1)C)c1ccccc1	0.99	1.0
Compound_299	CCCCCCCCCCCCCCCC(=O)OCCN(C(=O)CCCCCCCCCCCCCCC)CCO	0.47	0.0
Compound_300	CCCCCCCCCCCCCOCCCCCCCCCCCCC	0.96	1.0
Compound_301	CCCCCCCc1ccc(c(c1)C#N)OC(=O)c1ccc(cc1)c1ccc(cc1)CCCCC	0.85	1.0
Compound_302	COC(=O)N1CCc2c(C1)o[nH]c2=O	0.01	0.0
Compound_303	CCCCCCCCCCCCCCCCCCN(C(=O)c1cc(N(=O)=O)c2c(c1O)cccc2)CCCCCCCCCCCCCCCCCC	0.4	0.0
Compound_304	OCCN(c1ccc(cc1)N=Nc1ccc(cc1)N=NN(C)C)CCO	0.09	0.0
Compound_305	O=C1/C(=N/Nc2ccc(cc2S(=O)(=O)C)N(=O)=O)/C=Cc2c1cccc2NS(=O)(=O)c1cccc(c1)S(=O)(=O)F	0.92	1.0
Compound_306	CCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCN1C(=O)c2c(C1=O)cccc2	0.08	0.0
Compound_307	CCOCCOCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CC	0.69	1.0
Compound_308	CCCCCCCCCCCCCCCCCCN(C(=O)c1cc(N)c2c(c1O)cccc2)CCCCCCCCCCCCCCCCCC	0.31	0.0
Compound_309	CCCCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_310	CC(CCOC(=O)c1ccc(cc1)O)C	0.99	1.0
Compound_311	CCOC(=O)N1CCC(CC1)O	0.08	0.0
Compound_312	COCCOC(=O)CCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.18	0.0
Compound_313	Nc1c(Br)cc(c2c1C(=O)c1c(N)ccc(c1C2=O)O)O	0.97	1.0
Compound_314	O=C1c2c(N)c(Br)cc(c2C(=O)c2c1c(N)c(Br)cc2O)O	0.97	1.0
Compound_315	Nc1cc(cc2c1C(=O)C(=NNc1ccc3c(c1S(=O)(=O)O)cccc3)C(=C2)S(=O)(=O)O)S(=O)(=O)O	0.33	0.0
Compound_316	COC(=O)CC[C@@H](C(=O)OC)N	0.02	0.0
Compound_317	COc1cc(O)cc(c1)Cl	0.96	1.0
Compound_318	O=N(=O)c1ccccc1C(C)C	0.98	1.0
Compound_319	CCCCCCS(=O)(=O)F	0.91	1.0
Compound_320	CCCCCCCCCCCCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCCCCCCCCCCCC)O)O	0.38	0.0
Compound_321	CN(CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)N)C	0.01	0.0
Compound_322	OC[C@H]1O[C@H](Oc2c(O)cc(c3c2oc(c2ccc(c(c2)O)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.65	1.0
Compound_323	Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.97	1.0
Compound_324	[O-]S(=O)(=O)c1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.87	1.0
Compound_325	BrCCc1ccc(cc1)Cl	0.89	1.0
Compound_326	CCCCCCCCCC(=O)NCCNCCN	0.54	1.0
Compound_327	OC1CCCCC1C1CCCCC1	0.87	1.0
Compound_328	[O-]C(=O)[C@]1(C)CC[C@](C1(C)C)(C)C(=O)[O-]	0.21	0.0
Compound_329	CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C	0.65	1.0
Compound_330	CCCC1CCC(CC1)C1CCC(CC1)C#N	0.97	1.0
Compound_331	CCCCCC1CCC(CC1)C1CCC(CC1)C#N	0.94	1.0
Compound_332	CCCCCCCC1CCC(CC1)C1CCC(CC1)C#N	0.94	1.0
Compound_333	Oc1ccc2c(c1)ccc(c2)S(=O)(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.88	1.0
Compound_334	OC(=O)C1CCC2C3C1NCNC3C1C(C2=O)CCCC1	0.08	0.0
Compound_335	OCCS(=O)(=O)c1cccc(c1)NC(=O)c1ccc(cc1)N(=O)=O	0.32	0.0
Compound_336	CC(=O)OCN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)COC(=O)C	0.74	1.0
Compound_337	COc1cc2OC(C)(C)CC(=O)c2cc1OC	0.96	1.0
Compound_338	CCOc1cc2OC(C)(C)C=Cc2cc1OC	0.72	1.0
Compound_339	Nc1ccc2c(c1)COC2=O	0.69	1.0
Compound_340	OC(=O)C1(O)CC(C)(C)NC(C1)(C)C	0.02	0.0
Compound_341	C=CCCCCCCCCC(OC)OC	0.92	1.0
Compound_342	C/C=C(/CCOC(=O)c1ccccc1O)\C	0.66	1.0
Compound_343	C/C=C(/CCOC(=O)C(C)C)\C	0.55	1.0
Compound_344	ClC(c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)(Cl)Cl	0.72	1.0
Compound_345	OCCOCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCCC(C)C	0.9	1.0
Compound_346	Oc1cccc(c1)Nc1cccc(c1)O	0.97	1.0
Compound_347	OC(=O)Cc1ccc(cc1)OCc1ccccc1	0.9	1.0
Compound_348	CCCCCCCCCCCCCCCC(=O)Oc1cc(C)ccc1C(C)C	0.47	0.0
Compound_349	CCCCOCCOCCOCCOC(=O)CCC(=O)OCCOCCOCCOCCCC	0.91	1.0
Compound_350	NC(CC(C)C)CC(C)C	0.28	0.0
Compound_351	CC(OC(=O)C1CCCCC1)C	0.91	1.0
Compound_352	CCCCCOC(=O)C1CCCCC1	0.97	1.0
Compound_353	CC(c1cc(cc(c1S(=O)(=O)Cl)C(C)C)C(C)C)C	0.96	1.0
Compound_354	OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1[nH]c(N)nc2=O	0.01	0.0
Compound_355	CC(=C)C(=O)NC(C)(C)C	0.83	1.0
Compound_356	Oc1ccc(cc1)/C=C/c1ccccc1	0.98	1.0
Compound_357	Clc1ccc(cc1)c1nc[nH]c1C	0.95	1.0
Compound_358	CCOC(=O)SC(=S)OCC(C)C	0.97	1.0
Compound_359	CCCCOC(=S)SC(=O)OCC	0.93	1.0
Compound_360	NCCCOCCN(C)C	0.15	0.0
Compound_361	CN1CC[C@H]2[C@H](C1)c1ccccc1Cc1c2cccc1	0.01	0.0
Compound_362	Clc1ccc2c(c1)[C@H]1CN(C[C@@H]1c1c(O2)cccc1)C	0.0	0.0
Compound_363	OCCOc1ccc(cc1Br)C(c1ccc(c(c1)Br)OCCO)(C)C	0.37	0.0
Compound_364	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O	0.17	0.0
Compound_365	C1CCNCc2ccccc2OCCOc2c(CN1)cccc2	0.03	0.0
Compound_366	N#Cc1ccc(c(c1)Br)OCCCCCCOc1ccc(cc1Br)C#N	0.68	1.0
Compound_367	CCCCNc1[nH]c(NCCCC)nc(=O)n1	0.08	0.0
Compound_368	OC(=O)C1CC(C)(C)NC(C1)(C)C	0.01	0.0
Compound_369	COc1cc2c3c(c1C=O)cccc3c(=O)n(c2=O)C	0.26	0.0
Compound_370	O=N(=O)c1ccc(cc1)N1CCCCC1	0.86	1.0
Compound_371	OCCN(c1ccc(c(c1)C)N=C1C=C(C(=O)NCCCCOc2ccc(cc2C(CC)(C)C)C(CC)(C)C)C(=O)c2c1cccc2)CC	0.01	0.0
Compound_372	N#Cc1ccc(cc1Cl)Cl	0.98	1.0
Compound_373	N#Cc1cc(Cl)cc(c1)Cl	0.91	1.0
Compound_374	N#Cc1c(Cl)cccc1N(=O)=O	0.8	1.0
Compound_375	N#Cc1c(N)cccc1Cl	0.94	1.0
Compound_376	N#Cc1c(C)cccc1C	0.96	1.0
Compound_377	[O-]C(=O)Cc1c(Cl)cccc1Cl	0.71	1.0
Compound_378	CCCCCCCCCCCCS(=O)(=O)CC(=O)N	0.1	0.0
Compound_379	CCNc1nc2ccccc2nc1NCC	0.32	0.0
Compound_380	CC(=S)Nc1cc2ccccc2cc1Br	0.9	1.0
Compound_381	CC(=O)Nc1cc2ccccc2cc1Br	0.97	1.0
Compound_382	CCN(c1ccccc1)C=Nc1ccc(cc1)C(=O)OCC	0.1	0.0
Compound_383	OCCN1CCN(C1=S)CCO	0.16	0.0
Compound_384	CC1(C)COP(=O)(OC1)Cc1ccc(cc1)CP1(=O)OCC(CO1)(C)C	0.85	1.0
Compound_385	CC1(C)COP(=O)(OC1)Cc1cc(C)c(cc1C)CP1(=O)OCC(CO1)(C)C	0.89	1.0
Compound_386	O=C(C(C)(C)C)Nc1ccc(cc1)Cl	0.97	1.0
Compound_387	CCCCCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.72	1.0
Compound_388	O=C(C(F)(F)F)Oc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_389	CC(Oc1cc(N(=O)=O)c(cc1Cl)OC(C)C)C	0.96	1.0
Compound_390	O=Nc1ccc(c(c1O)C)O	0.23	0.0
Compound_391	Clc1cc(ccc1NC1=NC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)NC1=NC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl	0.06	0.0
Compound_392	CCOC(=O)O/N=C(/C(=O)c1ccccc1)\C	0.62	1.0
Compound_393	Brc1ncc([nH]1)N(=O)=O	0.91	1.0
Compound_394	CCOc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1C)Cl	0.06	0.0
Compound_395	S=C=Nc1ccc(c(c1)Cl)Cl	0.68	1.0
Compound_396	S=C=Nc1ccc(cc1Cl)Cl	0.72	1.0
Compound_397	Oc1ccc(cc1)/C=C/c1ccc(cc1)O	0.99	1.0
Compound_398	NCc1ccc(cc1)F	0.56	1.0
Compound_399	O=Nc1ccc(cc1)N	0.9	1.0
Compound_400	CCOC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1)N(=O)=O)CCC(=O)OCC	0.3	0.0
Compound_401	CCCCCCCCCCCCCCCCCCc1cc(O)c(cc1O)S(=O)(=O)O	0.42	0.0
Compound_402	CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1c1ccc(cc1N(=O)=O)N(=O)=O)C	0.01	0.0
Compound_403	Oc1c(cc(cc1C1CCCC1)Cc1cc(C2CCCC2)c(c(c1)C1CCCC1)O)C1CCCC1	0.97	1.0
Compound_404	Clc1nc(nc(n1)Cl)N1CCOCC1	0.21	0.0
Compound_405	Brc1cc(Br)c(c(n1)Br)O	0.97	1.0
Compound_406	CCCCCCCCc1ccc(cc1)OCCOCCOCCCl	0.92	1.0
Compound_407	O=CN(CCOC(=O)C=C)CCOC(=O)C=C	0.52	1.0
Compound_408	N#Cc1ccc(cc1)NC(=O)Nc1ccc(cc1O)N(=O)=O	0.71	1.0
Compound_409	CCOC(=O)c1cc(ccc1N)Cc1ccc(cc1)N	0.86	1.0
Compound_410	O=C1N(CCCCCCN2C(=O)c3c(C2=O)c(Cl)c(c(c3Cl)Cl)Cl)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.27	0.0
Compound_411	CCCCCCCCCCCCCCCCOCCCNCCCN	0.76	1.0
Compound_412	N#Cc1ccccc1OC	0.83	1.0
Compound_413	ClP1(=O)OCCO1	0.9	1.0
Compound_414	COc1ccc(cc1)n1nc2c(n1)ccc(n2)N	0.19	0.0
Compound_415	Nc1ccc2c(n1)nn(n2)c1ccc(c(c1)C)C	0.32	0.0
Compound_416	CCCOc1cc(OCCC)cc(c1)OCCC	0.9	1.0
Compound_417	Clc1ccc2c(c1)C(=O)c1c3c2ccc(c3ccc1)Cl	1.0	1.0
Compound_418	CCCCCCCCCCCCOCCOCCOCCOC(=O)/C=C/C(=O)O	0.84	1.0
Compound_419	CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)Cl	0.73	1.0
Compound_420	ClCC(OP(=O)(OC(CCl)CCl)OCC(CBr)(CBr)CCl)CCl	0.98	1.0
Compound_421	CCCCCCCCCCCC(=O)NCCCN1CCOCC1	0.51	1.0
Compound_422	CCCCCCCCCCCCCC(=O)NCCCN1CCOCC1	0.51	1.0
Compound_423	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O	0.83	1.0
Compound_424	CCCCCCCCCCCC(=O)NCCCN(CCO)CCO	0.41	0.0
Compound_425	CCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO	0.41	0.0
Compound_426	CCCCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO	0.41	0.0
Compound_427	CC(c1cc(Br)c(c(c1)Br)OCc1c(Br)c(Br)c(c(c1Br)Br)Br)(c1cc(Br)c(c(c1)Br)OCc1c(Br)c(Br)c(c(c1Br)Br)Br)C	0.97	1.0
Compound_428	CCCCCCCCCCCCCCCCOC(=O)c1cccnc1	0.64	1.0
Compound_429	CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)(OCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCCCCC)O	0.66	1.0
Compound_430	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Nc1ccccc1)Nc1ccccc1)Nc1ccccc1)Nc1ccccc1	0.77	1.0
Compound_431	CCCCCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.78	1.0
Compound_432	Oc1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cc1ccc2c(c1)cc(cc2)S(=O)(=O)O)O	0.75	1.0
Compound_433	O=C1c2ccc(cc2C(=O)c2c1cc(cc2)N=C(c1ccccc1)Cl)N=C(c1ccccc1)Cl	0.76	1.0
Compound_434	CC(=O)Nc1cc(ccc1N=Nc1cc(ccc1Cl)N(=O)=O)N(CCOC(=O)C)CCOC(=O)C	0.53	1.0
Compound_435	CC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCOC(=O)C	0.84	1.0
Compound_436	O=C1c2ccc(cc2C(=O)c2c1cc(cc2)NC(=S)c1ccccc1)NC(=S)c1ccccc1	0.92	1.0
Compound_437	BrCCCCCC#N	0.75	1.0
Compound_438	C=CCOC(=O)NCCN1CCNC1=O	0.03	0.0
Compound_439	CNC(=S)N(N)C	0.83	1.0
Compound_440	OC(=O)c1ccccc1NCc1ccccc1	0.02	0.0
Compound_441	CCCOC(=O)COc1cccc(c1)C(C)(C)C	0.76	1.0
Compound_442	C=CCOc1ccc(cc1)NC(=O)C	0.88	1.0
Compound_443	CCC(=O)N1c2ccccc2Sc2c1cccc2	0.44	0.0
Compound_444	Cc1cc(O)c(cc1C)N	0.98	1.0
Compound_445	COc1c[nH]c(=O)[nH]c1=O	0.06	0.0
Compound_446	CCCCOC(=O)CCCC(=O)OCCCC	0.96	1.0
Compound_447	CCCCCC(=O)OCc1ccc(cc1)OC	0.95	1.0
Compound_448	O=C(C(C)(C)C)Nc1ccccc1	0.93	1.0
Compound_449	Oc1ccc(c(c1)O)Br	0.99	1.0
Compound_450	COc1ccc2c(n1)c(Cl)c1c(n2)cc(cc1)Cl	0.99	1.0
Compound_451	CCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)CCCCCCCCCCC	0.64	1.0
Compound_452	ClC(=O)OC(C(Cl)(Cl)Cl)(C)C	0.89	1.0
Compound_453	Clc1cc(N(=O)=O)c(cc1N)Cl	0.73	1.0
Compound_454	Cc1cc2nc(c3ccccn3)c(nc2cc1C)c1ccccn1	0.85	1.0
Compound_455	O=C1OC2(c3c1cccc3)c1cc(C)c(c(c1Oc1c2cc(C)c(c1Br)O)Br)O	0.96	1.0
Compound_456	COc1cc(Cl)ccc1N(=O)=O	0.96	1.0
Compound_457	Cc1ccc(c(c1)Br)O	0.99	1.0
Compound_458	Brc1ccc(c2c1cccc2)C	0.99	1.0
Compound_459	O=C(Oc1ccccc1)OC(C)(C)C	0.91	1.0
Compound_460	N#CCc1ccccc1C(=O)O	0.29	0.0
Compound_461	C=CCNC1CCCCC1	0.2	0.0
Compound_462	OOC(=O)CCCCCCCCCCC(=O)OO	0.73	1.0
Compound_463	CCOc1ccc2c(c1)ccc(n2)C	0.99	1.0
Compound_464	CCOC(=O)C(C(=O)OCC)CCc1ccccc1	0.81	1.0
Compound_465	NNc1ccc(cc1Cl)S(=O)(=O)O	0.83	1.0
Compound_466	COc1ccc(cn1)N	0.69	1.0
Compound_467	O=Cc1cc(Cl)ccc1N(=O)=O	0.8	1.0
Compound_468	CCOC(=O)NC(=O)CC#N	0.14	0.0
Compound_469	CCCCc1ccc(cc1)NC(=O)CN(CC(=O)O)CC(=O)O	0.0	0.0
Compound_470	CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.02	0.0
Compound_471	O=Cc1ccccc1Br	0.99	1.0
Compound_472	CCCCCOC(=O)c1ccccc1N(C)C	0.89	1.0
Compound_473	ONc1ccc(c2c1C(=O)c1c(C2=O)c(NO)ccc1O)O	0.46	0.0
Compound_474	ONc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1NO)O	0.45	0.0
Compound_475	OCN(c1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)N(CO)O)O)O	0.46	0.0
Compound_476	OCN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N(CO)O)O)O	0.44	0.0
Compound_477	CC(=O)c1ccc2c(c1)Nc1c(S2)cccc1	0.77	1.0
Compound_478	O=Nc1c(N)n(C)c(=O)n(c1=O)C	0.02	0.0
Compound_479	CNc1ccc(cc1N(=O)=O)C(=O)c1ccccc1	0.96	1.0
Compound_480	COc1ccc2c(c1)nc(c(n2)C)C	0.99	1.0
Compound_481	OC(=O)CCn1ccc2c1cccc2	0.03	0.0
Compound_482	Clc1cc(Cl)c(cc1C)Cl	0.79	1.0
Compound_483	Clc1ccc(cc1NC=O)Cl	0.97	1.0
Compound_484	COC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2	0.3	0.0
Compound_485	Clc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2	0.04	0.0
Compound_486	Cc1c[n+](=O)c2c([n+]1=O)cccc2	0.43	0.0
Compound_487	O=C(c1ccc(cc1)Cl)C1CC1	0.97	1.0
Compound_488	Cc1ccc(c(c1)Cl)O	0.98	1.0
Compound_489	OC(=O)c1cc(cc2c1OCCO2)S(=O)(=O)Cl	0.51	1.0
Compound_490	CNS(=O)(=O)c1cc2OCCOc2c(c1)C(=O)O	0.04	0.0
Compound_491	OC(=O)c1cc(cc2c1OCCO2)S(=O)(=O)N(C)C	0.06	0.0
Compound_492	COC(=O)c1cccc2c1OCCCO2	0.58	1.0
Compound_493	OC(=O)c1cccc2c1OCCCO2	0.25	0.0
Compound_494	OC(=O)c1cc(cc2c1OCCCO2)S(=O)(=O)Cl	0.47	0.0
Compound_495	CNS(=O)(=O)c1cc2OCCCOc2c(c1)C(=O)O	0.06	0.0
Compound_496	O=N(=O)c1cc(Cl)c(cc1N)Cl	0.91	1.0
Compound_497	O=N(=O)c1ccc2c3c1cccc3C(=O)OC2=O	0.98	1.0
Compound_498	CNC(=O)OC	0.5	0.0
Compound_499	ClCc1cc(C)ccc1N(=O)=O	0.81	1.0
Compound_500	CC(C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N)C	0.12	0.0
Compound_501	C=CCOC(=O)NCCOC(=O)OCCOC(=O)C(=C)C	0.34	0.0
Compound_502	CC(Cn1c(=O)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2)C	0.15	0.0
Compound_503	O=C(NS(=O)(=O)c1ccc(cc1)C)NC1CCCCC1	0.02	0.0
Compound_504	Cc1ccc2c(n1)CCCCCCCCCC2	0.7	1.0
Compound_505	CCOC(=O)CN[C@@H](c1ccccc1)C	0.26	0.0
Compound_506	CCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(cc1C(C)(C)C)Sc1cc(c(cc1C)OC(=O)CCSCCCCCCCCCCCC)C(C)(C)C	0.79	1.0
Compound_507	Clc1ccc(cc1)c1nn2c(n1)c1ccccc1cc2	0.94	1.0
Compound_508	O=CCCCCC(=O)OC	0.71	1.0
Compound_509	CCOC(=O)C(CCC)(CCC)C#N	0.92	1.0
Compound_510	NNS(=O)(=O)c1cc(Cl)c(cc1Cl)Cl	0.83	1.0
Compound_511	OCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CCC#N	0.54	1.0
Compound_512	CCCCCCCCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCCCCCCCC)O)O	0.38	0.0
Compound_513	OC(=O)CCCCCN=C(N)N	0.11	0.0
Compound_514	COc1c(OC)cc(cc1C(=O)O)S(=O)(=O)N	0.1	0.0
Compound_515	N#CCCOCCNc1cc(NC(=O)CC)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O	0.11	0.0
Compound_516	CCCCCCCCCCCCCCCCC(C(C(=O)O)(CC(=O)O)O)C(=O)O	0.14	0.0
Compound_517	S=c1oc(c([nH]1)c1ccccc1)c1ccccc1	0.4	0.0
Compound_518	COc1cccc2c1SCCC2=O	0.79	1.0
Compound_519	CCOC(=O)C(Br)(F)F	0.95	1.0
Compound_520	COCCOC(C)(C)C	0.39	0.0
Compound_521	ClCCN(c1c[nH]c(=O)[nH]c1=O)CCCl	0.01	0.0
Compound_522	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(CO)CC	0.41	0.0
Compound_523	C[C@@H]([C@@H](c1ccccc1)O)NCC=C(c1cscc1)c1cscc1	0.04	0.0
Compound_524	O=C1c2ccccc2C(=C(c2ccccc2)c2ccccc2)c2c1cccc2	0.99	1.0
Compound_525	O=C(OCc1ccccc1)CCCCCC(C)(C)C	0.79	1.0
Compound_526	CCOc1c(OC)cccc1C=O	0.9	1.0
Compound_527	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O	0.03	0.0
Compound_528	CC(=O)c1c2CCC(c2cc(c1C)C)(C)C	0.93	1.0
Compound_529	CC1(C)CCC(c2c1cccc2)(C)C	0.98	1.0
Compound_530	Cc1ccc2c(c1)C(C)(C)CCC2(C)C	0.98	1.0
Compound_531	CCCC(=O)Cc1ccccc1	0.9	1.0
Compound_532	CC(Oc1nc(Cl)nc(n1)Cl)C	0.95	1.0
Compound_533	OCCCC(=O)N(CCO)CCO	0.15	0.0
Compound_534	CC(N(=Cc1ccn(=O)cc1)=O)(C)C	0.17	0.0
Compound_535	COc1cc(C(=O)O)c(c(c1OC)OC)N(=O)=O	0.23	0.0
Compound_536	NC(=O)CS(=O)(=O)C	0.05	0.0
Compound_537	NC(=O)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1	0.13	0.0
Compound_538	C1COCCOCC[NH2+]CCOCCO1	0.06	0.0
Compound_539	ClCCS(=O)(=O)Cc1ccccc1	0.85	1.0
Compound_540	CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cc(O)cc2	0.08	0.0
Compound_541	CCCCCOC(=O)C(=C)C#N	0.93	1.0
Compound_542	CCCCCCCOC(=O)C(=C)C#N	0.98	1.0
Compound_543	CCCCCCCCOC(=O)C(=C)C#N	0.98	1.0
Compound_544	CCCCCCCCCCCCNCCCNCCCN	0.68	1.0
Compound_545	CC(=O)COc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.87	1.0
Compound_546	N#CC(=C(C#N)C#N)C#N	0.94	1.0
Compound_547	CCCCOC(=O)c1ccc(cc1)C(=O)c1ccccc1	0.99	1.0
Compound_548	O1CCN(CC1)C1=CCCCC1	0.2	0.0
Compound_549	CN(CCNc1ccccc1)C	0.07	0.0
Compound_550	O=c1[nH]c(=O)c2c([nH]1)c(=O)[nH]c(=O)[nH]2	0.05	0.0
Compound_551	O=C1OC(C)(C)C(=O)OC1(C)C	0.77	1.0
Compound_552	C/C=C/CCC(=O)C	0.41	0.0
Compound_553	Cc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N	0.1	0.0
Compound_554	Nc1cc(Cl)c(cc1S(=O)(=O)Cl)S(=O)(=O)Cl	0.86	1.0
Compound_555	Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)N	0.16	0.0
Compound_556	COc1ccc(c(c1)C=O)O	0.98	1.0
Compound_557	CCCCCCCCCOC(=O)CCS	0.98	1.0
Compound_558	COC(=O)c1ccc(cc1)C(=O)NCCCCCCNC(=O)c1ccc(cc1)C(=O)OC	0.01	0.0
Compound_559	ClCC(=O)N[C@@H]([C@H](CC)C)C(=O)O	0.05	0.0
Compound_560	COC(=O)c1ccc(cc1)C(=O)Oc1ccccc1	0.97	1.0
Compound_561	CCc1ccc(nc1)c1nc2c([nH]1)cccc2	0.74	1.0
Compound_562	CC(=O)N/N=C/c1ccc(o1)N(=O)=O	0.27	0.0
Compound_563	COc1cc(C)oc(=O)c1	0.73	1.0
Compound_564	CCCCCCCCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCCCCCCCC	0.94	1.0
Compound_565	SCCNC(=O)CC	0.26	0.0
Compound_566	ClCC(C(=O)[O-])(CCl)C	0.88	1.0
Compound_567	CCOCCOCCN(c1cccc(c1)NC(=O)C)CC	0.51	1.0
Compound_568	OC(=O)c1ccc2c(c1O)cccc2N	0.74	1.0
Compound_569	CCSc1nnc(s1)N=Nc1ccc(cc1NC(=O)C)N(Cc1ccccc1)CC	0.23	0.0
Compound_570	CN1CCC(CC1)CNC(=O)c1ccc(cc1SSc1cc(Cl)ccc1C(=O)NCC1CCN(CC1)C)Cl	0.05	0.0
Compound_571	O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1ccc2c(c1)oc(=O)cc2C	0.71	1.0
Compound_572	CCCN(CCO)CCO	0.95	1.0
Compound_573	CCCCOCCOC(=O)c1ccc(cc1)N(C)C	0.9	1.0
Compound_574	O=C1CCCCCCN1	0.35	0.0
Compound_575	C(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1	0.98	1.0
Compound_576	CCOC(=O)CCSCCC(=O)OCC	0.97	1.0
Compound_577	CCCCCCCCCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.98	1.0
Compound_578	CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C	0.88	1.0
Compound_579	CCCOC(=O)C1CCCCC1	0.99	1.0
Compound_580	CCOCCNCc1ccccc1	0.93	1.0
Compound_581	CCCCCCCCCCCc1ccccc1	0.95	1.0
Compound_582	CNC(=O)CSS(=O)(=O)[O-]	0.1	0.0
Compound_583	O=C=Nc1ccc(cc1)S(=O)(=O)Cl	0.86	1.0
Compound_584	CCCCOC(=O)CCCOc1ccc(cc1Cl)Cl	0.91	1.0
Compound_585	O=N(=O)c1c(N)c(N)c(c(c1N(=O)=O)N(=O)=O)N	0.54	1.0
Compound_586	CN1CCN(CC1)C#CC(=O)c1ccc(cc1)Cl	0.03	0.0
Compound_587	CCCCOP1(=O)OCCO1	0.96	1.0
Compound_588	CCC(=O)OC(C1CCC(CC1)C)(C)C	0.62	1.0
Compound_589	CCCCC(=Nc1ccc(cc1)Cc1ccc(cc1)N=C(CCCC)C)C	0.66	1.0
Compound_590	COc1cc(Cl)ccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2cc(ccc2OC)N(=O)=O)/C1=O	0.53	1.0
Compound_591	CC(=O)Nc1ccc(c(c1)C(=O)O)C(=O)O	0.15	0.0
Compound_592	CCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-]	0.73	1.0
Compound_593	CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O	0.5	0.0
Compound_594	CCC(C(=C(C)C)C)(C)C	0.75	1.0
Compound_595	CCC(=C)C(=O)OCCC(C)C	0.76	1.0
Compound_596	CCC(=C)C(=O)OCC(C)C	0.67	1.0
Compound_597	CCOC(=O)CCN1CCCCCC1	0.17	0.0
Compound_598	CCCCCC/C=C/C(=O)OCCCCC	0.94	1.0
Compound_599	CCCCCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCO	0.99	1.0
Compound_600	OCCS(=O)(=O)c1cc(NC(=O)C)c(cc1OC)OC	0.21	0.0
Compound_601	COc1cc(N=Nc2ccc(cc2)S(=O)(=O)N(C)C)c(cc1N)C	0.84	1.0
Compound_602	OCCN(c1ccc(cc1C)N=Nc1ccc(cc1)N(=O)=O)CCO	0.62	1.0
Compound_603	OCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCO	0.02	0.0
Compound_604	Oc1ccc(c2c1C(=O)c1c(C2=O)c(N)c(cc1O)Br)NCc1ccccc1	0.76	1.0
Compound_605	OCCS(=O)(=O)c1cc(NC(=O)C)c(cc1C)C	0.32	0.0
Compound_606	OCCS(=O)(=O)c1cc(ccc1OC)NC(=O)C	0.19	0.0
Compound_607	CC(=CC#N)CCCC(=C)C	0.92	1.0
Compound_608	O=C1CCCCCCCCCCCC=CCC1	0.99	1.0
Compound_609	NCCOC(=O)CO	0.35	0.0
Compound_610	CCOC(=O)C(=Cc1ccc(cc1)OC)C(=O)OCC	0.28	0.0
Compound_611	F[B-](F)(F)F	0.98	1.0
Compound_612	CP(=O)(Cl)Cl	0.96	1.0
Compound_613	CCn1c(C)c(c2c1cccc2)C(=O)c1cc(ccc1C(=O)O)C(=O)O	0.25	0.0
Compound_614	CCn1c(C)c(c2c1cccc2)C(=O)c1ccc(cc1C(=O)O)C(=O)O	0.25	0.0
Compound_615	CP(=S)(Cl)Cl	0.95	1.0
Compound_616	OCCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCCO	0.01	0.0
Compound_617	CCCCn1c2ccc(cc2c2c1cccc2)C(c1ccc(cc1)N(c1ccccc1)C)c1ccc(cc1)N(c1ccccc1)C	0.72	1.0
Compound_618	COP(=O)(Cl)Cl	0.94	1.0
Compound_619	Nc1ccc(c(c1)Cl)NC(=O)c1ccc2c(c1O)cccc2	0.91	1.0
Compound_620	CCNc1ccc(cn1)N(=O)=O	0.73	1.0
Compound_621	CC[C@@H](C(=C[C@]1(C)C[C@H]2C[C@H]1C=C2)C)O	0.25	0.0
Compound_622	CN(P(=O)(Cl)Cl)C	0.97	1.0
Compound_623	CCCCOC(=O)CSC	0.98	1.0
Compound_624	NC(=NN/C=C/1\C=CC=CC1=O)N	0.23	0.0
Compound_625	C=CCOC1COC1	0.86	1.0
Compound_626	C=CCCC(=O)/C=C/C=C(/CCC=C(C)C)\C	0.29	0.0
Compound_627	CCCCCCCCC=CCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCC=CCCCCCCCC	0.19	0.0
Compound_628	CCP(=O)([O-])[O-]	0.96	1.0
Compound_629	CCCCC/C(=C/CCCCCC)/C=Nc1ccccc1C(=O)OC	0.42	0.0
Compound_630	N#CCC(=C)CCCC(=C)C	0.95	1.0
Compound_631	O=CCc1ccc2c(c1)CCCC2	0.87	1.0
Compound_632	CCCCCC(=Cc1ccco1)C=O	0.52	1.0
Compound_633	CCC(=C)C(=O)OCC(=C)C	0.94	1.0
Compound_634	COC(=O)c1ccc(cc1c1ccc(cc1)C)C(=O)OC	0.89	1.0
Compound_635	COC(=O)c1ccc2c(c1)C(=O)c1c2cc(cc1)C(=O)OC	0.95	1.0
Compound_636	COC(=O)c1ccc(cc1)C(=O)OCc1ccc(cc1)C	0.79	1.0
Compound_637	COC(=O)c1ccc(cc1)c1cc(C)ccc1C(=O)OC	0.89	1.0
Compound_638	COC(=O)c1ccc(c2c1oc(=O)c1c2cccc1)C	0.89	1.0
Compound_639	COC(=O)c1ccc2c(c1)c(=O)oc1c2cccc1C(=O)OC	0.95	1.0
Compound_640	ClC(=O)CN1C(=O)c2c(C1=O)cccc2	0.55	1.0
Compound_641	Cc1cccc(c1Cl)C	0.9	1.0
Compound_642	COc1cc(cc(c1OCc1ccccc1)OC)C(=O)CC(=O)OCc1ccccc1	0.84	1.0
Compound_643	Oc1cc(cc(c1)O)NC(=O)c1ccccc1	0.78	1.0
Compound_644	CCCCN(P(=O)(OCC)OCC)CCCC	0.94	1.0
Compound_645	COc1ccc(cc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2cc(ccc2C)N(=O)=O)/C1=O)Cl	0.43	0.0
Compound_646	COc1ccc(cc1N/N=C/1\C(=O)C(=Cc2c1cccc2)C(=O)Nc1cc(Cl)ccc1OC)N(=O)=O	0.44	0.0
Compound_647	CCNc1ccc(cc1C)C(c1ccccc1Cl)c1ccc(c(c1)C)NCC	0.88	1.0
Compound_648	CCN(c1ccc(cc1)C(c1cc(cc2c1ccc(c2)S(=O)(=O)O)S(=O)(=O)O)c1ccc(cc1)N(CC)CC)CC	0.9	1.0
Compound_649	COC(=O)C(=O)c1ccc(cc1O)O	0.85	1.0
Compound_650	COC(=O)/C(=C\1/C=CC(=O)C=C1O)/N	0.47	0.0
Compound_651	CCOc1cc(N(=O)=O)c(cc1Cl)C	0.8	1.0
Compound_652	CCOc1c(Cl)cc(cc1Cl)C	0.95	1.0
Compound_653	COC(=O)Cc1ccc(cc1O)O	0.88	1.0
Compound_654	OC(=O)c1cc(Cl)c(cc1O)O	0.55	1.0
Compound_655	NC(=O)c1cc(Cl)c(cc1O)O	0.26	0.0
Compound_656	CCCCOc1cc(N2CCOCC2)c(cc1N)OCCCC	0.08	0.0
Compound_657	CCCCOc1cc(N2CCCC2)c(cc1N)OCCCC	0.13	0.0
Compound_658	CCCCOc1cc(N(=O)=O)c(cc1N1CCCC1)OCCCC	0.21	0.0
Compound_659	OCCCCC(c1ccc(cc1O)O)c1ccc(cc1O)O	0.7	1.0
Compound_660	CCOc1cc(N(CC)CC)c(cc1N)OCC	0.51	1.0
Compound_661	COc1cc(ccc1N1CCCC1)N(=O)=O	0.49	0.0
Compound_662	Cc1cc(ccc1N1CCCC1)N(=O)=O	0.65	1.0
Compound_663	CCOC(=O)Cc1ccc(cc1O)O	0.92	1.0
Compound_664	CCOc1cc(Cl)c(cc1Cl)OCC	0.95	1.0
Compound_665	COC(=O)c1cc(Cl)c(cc1O)O	0.77	1.0
Compound_666	O=C1O/C(=C/c2ccc3c(n2)ccc2c3cccc2)/c2c1cccc2	0.96	1.0
Compound_667	O=C(C(C(=O)Nc1cccc(c1Cl)Cl)N=Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1)Nc1cccc(c1Cl)Cl	0.1	0.0
Compound_668	CC1=CCC2CC1SC2(C)C	0.8	1.0
Compound_669	OCC1COCC(C1=O)CO	0.54	1.0
Compound_670	CCOc1cnc(cn1)C	0.83	1.0
Compound_671	CCCCCCCCCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/C(=O)O	0.84	1.0
Compound_672	CCCOC1CCCCCCCCCCC1	0.99	1.0
Compound_673	O=CCOc1ccc(cc1C)C(C)(C)C	0.84	1.0
Compound_674	CC(CC/C=C/1\CCCC1=O)C	0.17	0.0
Compound_675	CCCCCCC(=Cc1ccccc1)C(OCC)OCC	0.91	1.0
Compound_676	CCCCCCCCCCCCc1cc(CN(CCO)CCO)c(c(c1)CN(CCO)CCO)O	0.12	0.0
Compound_677	ClC(=O)C1CC(C)(C)NC(C1)(C)C	0.14	0.0
Compound_678	COCCCNC(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl	0.04	0.0
Compound_679	O=C1N(C2C3CC4CC2CC(C3)C4)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.86	1.0
Compound_680	CC(=O)CN1CCCCC1	0.21	0.0
Compound_681	CCOC(=O)c1cc(ccc1C(=O)OCC)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)C(=O)OCC)C(=O)OCC	0.78	1.0
Compound_682	Clc1nnc(c(c1)C(=O)Nc1c(C)c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)c(c(c1C)S(=O)(=O)O)C)Cl	0.93	1.0
Compound_683	COc1ccccc1c1ccccc1C(=O)N	0.97	1.0
Compound_684	CCCCCCSCCC(=O)OC	0.97	1.0
Compound_685	CCCCCCSCCC(=O)OCC(CO)O	0.71	1.0
Compound_686	CCOC(Cc1ccc(cc1)C(C)C)OCC	0.89	1.0
Compound_687	Cc1occc(=O)c1OC(=O)CCC	0.74	1.0
Compound_688	CCCCCCCCCCCCCCCCCC(=O)c1ccccc1	0.88	1.0
Compound_689	Cc1sc2c(n1)cc1c(c2)OC2(O1)CCCCC2	0.7	1.0
Compound_690	O=N(=O)c1cc2OC3(Oc2cc1SSc1cc2OC4(Oc2cc1N(=O)=O)CCCCC4)CCCCC3	0.74	1.0
Compound_691	CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCC(C)C	0.83	1.0
Compound_692	SCCOC(=O)CCSCCC(=O)OCCS	0.89	1.0
Compound_693	COC(COc1ccccc1)OC	0.87	1.0
Compound_694	C=CCCCCCCCCC(=O)Oc1ccc(cc1)C	0.99	1.0
Compound_695	CCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.96	1.0
Compound_696	N#CCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCC#N	0.18	0.0
Compound_697	CCCCCc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.71	1.0
Compound_698	O=C(O[C@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O	0.81	1.0
Compound_699	O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c(=O)n(c1=O)C	0.07	0.0
Compound_700	CCc1cc(N(=O)=O)c(cc1Cl)S(=O)(=O)O	0.93	1.0
Compound_701	CCc1c(Cl)cc(cc1N(=O)=O)S(=O)(=O)O	0.8	1.0
Compound_702	CCc1c(N)cc(cc1Cl)S(=O)(=O)O	0.53	1.0
Compound_703	CCc1ccc(cc1N(=O)=O)S(=O)(=O)O	0.3	0.0
Compound_704	O=C(N(COP(=O)(O)O)COP(=O)(O)O)N(COP(=O)(O)O)COP(=O)(O)O	0.24	0.0
Compound_705	N#CCCN(c1ccccc1)CCC(=O)OC	0.27	0.0
Compound_706	O=C1c2c(cccc2C(=O)c2c1cccc2Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1	0.55	1.0
Compound_707	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1S(=O)(=O)O)C	0.92	1.0
Compound_708	CCCC(COC(=O)C(=C)C)(C)C	0.86	1.0
Compound_709	OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N	0.08	0.0
Compound_710	COC(=O)CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCOC(=O)C	0.45	0.0
Compound_711	CCOC(=O)/C(=C(/c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)\C#N)/C#N	0.19	0.0
Compound_712	SCCC(=O)OCC(CO)(CO)CC	0.47	0.0
Compound_713	O=C1N(C2CCCCCCCCCCC2)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.47	0.0
Compound_714	CCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl	0.75	1.0
Compound_715	O=C1N(C2CCCCCC2)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.11	0.0
Compound_716	CCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl	0.75	1.0
Compound_717	CCCCCCN(C(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl)CCCCCC	0.31	0.0
Compound_718	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_719	CP(CCOC(=O)C(=C)C)C	0.65	1.0
Compound_720	COc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)C	0.98	1.0
Compound_721	O=N(=O)c1cc(N(=O)=O)c(c2c1C(=O)c1c(C2=O)c(O)ccc1N(=O)=O)O	0.79	1.0
Compound_722	COC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1C)N	0.92	1.0
Compound_723	O=C1c2c(ccc(c2C(=O)c2c1cc(Cl)c(c2)Cl)Nc1cccc2c1CCCC2)Nc1cccc2c1CCCC2	0.34	0.0
Compound_724	CCOC(=O)c1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3c(cc2C)Nc1ccc(cc1)Cl	0.83	1.0
Compound_725	ClN=Nc1cc(C)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)O	0.96	1.0
Compound_726	O=C1c2c(cccc2C(=O)c2c1cccc2Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.58	1.0
Compound_727	OCCOc1ccc(cc1)N=Nc1cc(OC)c(cc1C)N	0.09	0.0
Compound_728	N#CCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CC	0.54	1.0
Compound_729	SCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C	0.78	1.0
Compound_730	C/C=C/c1cc(OC)c(cc1C(C)(C)C)O	0.89	1.0
Compound_731	CC(=O)N1CCN(CC1)c1ccc(cc1)O	0.03	0.0
Compound_732	Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COC(=O)c1ccccc1)Cn1cncn1	0.12	0.0
Compound_733	CC(=C)C(=O)OCCCOc1ccccc1	0.99	1.0
Compound_734	CC(=O)OCCN(c1ccc(c(c1)C)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CCOC(=O)C	0.81	1.0
Compound_735	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCOC(=O)CC	0.7	1.0
Compound_736	OCCSc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.58	1.0
Compound_737	OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCC(=O)OCC	0.21	0.0
Compound_738	Oc1ccc(cc1)Sc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.98	1.0
Compound_739	CCOC1=C(C)CCC1=O	0.49	0.0
Compound_740	CCOC(OCC)CCCCCC(C)C	0.89	1.0
Compound_741	O=N(=O)c1ccc(cc1)N=Nc1ccc(c2c1cccc2)N	0.99	1.0
Compound_742	O=C1CC[C@H](N1)C(=O)Oc1cccc2c1cccc2	0.06	0.0
Compound_743	O=C1CC[C@H](N1)C(=O)Oc1ccc2c(c1)cccc2	0.08	0.0
Compound_744	O=C1N(C2CCCCCCC2)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.47	0.0
Compound_745	O=C1CC(=NN1c1ccc(cc1C)S(=O)(=O)O)C(=O)O	0.29	0.0
Compound_746	Brc1ccc(cc1)OCc1ccccc1	0.98	1.0
Compound_747	C[N+](=CCOC(=O)C(=C)C)C	0.07	0.0
Compound_748	O=C1c2c(ccc(c2C(=O)c2c1cc(Cl)c(c2)Cl)Nc1ccc2c(c1)CCCC2)Nc1ccc2c(c1)CCCC2	0.47	0.0
Compound_749	C/C=C(/Br)\Cl	0.96	1.0
Compound_750	C/C(=C/Br)/Cl	0.96	1.0
Compound_751	CC1CC(=Cc2ccc(cc2)NC(=O)C)C(=O)/C(=C/c2ccc(cc2)NC(=O)C)/C1	0.73	1.0
Compound_752	CN(c1cc(NC(=O)C)ccc1OC)CCC#N	0.26	0.0
Compound_753	CNc1cc(ccc1OC)NC(=O)C	0.55	1.0
Compound_754	CCOC(=O)N1C(=S)SCC1=O	0.69	1.0
Compound_755	COC(=O)N1C(=S)SCC1=O	0.56	1.0
Compound_756	OCNC(=O)OCCOC(C)C	0.37	0.0
Compound_757	N#CC/C(=C/CCC(=C(C)C)C)/C	0.19	0.0
Compound_758	CC(OC(=O)c1ccc(cc1)C(C)(C)C)C	0.97	1.0
Compound_759	CCCCCCCC/C=C/CBr	0.99	1.0
Compound_760	NCc1ccc(c(c1)Cl)C	0.69	1.0
Compound_761	CCN(Cc1ccccc1OC)Cc1ccccc1OC	0.01	0.0
Compound_762	CCNCCCN(CCCNCC)CC	0.15	0.0
Compound_763	CC(CN(C)C)CN(C)C	0.07	0.0
Compound_764	NCCCNC/C=C/CN	0.27	0.0
Compound_765	O=C(C(C(=O)Nc1cccc(c1Cl)Cl)N=Nc1cccc2c1C(=O)c1c(C2=O)cccc1)Nc1cccc(c1Cl)Cl	0.1	0.0
Compound_766	OCNC(=O)OCC(C)C	0.48	0.0
Compound_767	Oc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.95	1.0
Compound_768	CCC(CBr)(CBr)CC	0.97	1.0
Compound_769	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)N)CCO	0.32	0.0
Compound_770	CCc1nc2c(o1)cccc2	0.59	1.0
Compound_771	ON=C(C(=O)c1ccccc1)C(=O)C	0.61	1.0
Compound_772	CC(Cc1nc2c(o1)cccc2)C	0.79	1.0
Compound_773	N#CCCNCCNCCNCCNCCC#N	0.21	0.0
Compound_774	COc1ccc(cc1N/N=C/1\C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccccc1OC)N(=O)=O	0.29	0.0
Compound_775	CCCCCCCCCCCCCCOc1ccc(cc1N)S(=O)(=O)O	0.9	1.0
Compound_776	CCCCCCCCCCCCCCOc1ccccc1NC(=O)C	0.5	0.0
Compound_777	Nc1cc(Cl)c(cc1NCCCO)Cl	0.07	0.0
Compound_778	CCN1CC(=O)N(C1=S)C	0.16	0.0
Compound_779	CCCN(C1CC1)C	0.2	0.0
Compound_780	COc1cc(Br)cc(c1Br)C	0.99	1.0
Compound_781	CCN(c1nc(SN)nc(n1)SN)CC	0.24	0.0
Compound_782	Cc1ccc(cc1)S(=O)(=O)Oc1cc(cc2c1ccc(c2)N)S(=O)(=O)O	0.99	1.0
Compound_783	CCN(S(=O)(=O)c1cc(C)ccc1N)c1ccccc1	0.57	1.0
Compound_784	Oc1cccc2c1c(ccc2S(=O)(=O)O)Nc1ccccc1	0.96	1.0
Compound_785	OC(=O)c1ccccc1NS(=O)(=O)c1ccc(c(c1)N(=O)=O)Cl	0.5	0.0
Compound_786	CCN(S(=O)(=O)c1cc(ccc1C)N(=O)=O)c1ccccc1	0.71	1.0
Compound_787	OCCNS(=O)(=O)c1cc(ccc1C)N(=O)=O	0.04	0.0
Compound_788	O=N(=O)c1ccc(cc1)Oc1ccc(cc1)C1CCCCC1	0.95	1.0
Compound_789	OCCNS(=O)(=O)c1cccc(c1)N1N=C(CC1=O)C	0.03	0.0
Compound_790	OC(=O)CCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC1CCCCC1	0.01	0.0
Compound_791	CCCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)[O-])S(=O)(=O)[O-]	0.84	1.0
Compound_792	Nc1ccccc1S(=O)(=O)Oc1ccc(cc1)C(c1ccc(cc1)OS(=O)(=O)c1ccccc1N)(C)C	0.98	1.0
Compound_793	COc1cc(OC)c(c(c1)S(=O)(=O)Cl)NC(=O)C	0.86	1.0
Compound_794	OC(=O)C(C(=O)O)CCCCCCCCCCC(C(=O)O)C(=O)O	0.48	0.0
Compound_795	CCOC(=O)C(=C(C)C)C(=O)OCC	0.39	0.0
Compound_796	CCOC(=O)C(=C1CCCCC1)C#N	0.98	1.0
Compound_797	CCCCOC(=O)CCC(C)(C)C	0.88	1.0
Compound_798	COc1cc(c(cc1NC(=O)C)C)S(=O)(=O)Cl	0.9	1.0
Compound_799	OCCS(=O)(=O)c1cc(OC)c(cc1OC)NC(=O)C	0.16	0.0
Compound_800	NCCCN(CCCNc1ccccc1N(=O)=O)C	0.11	0.0
Compound_801	COCNC(=NCOC)NC#N	0.26	0.0
Compound_802	COc1cncc(n1)CC(C)C	0.84	1.0
Compound_803	Nc1ccc(cc1)C(c1ccc(cc1)N)(c1ccc(cc1)Nc1ccccc1)O	0.94	1.0
Compound_804	C/C=C/C(=O)O/C=C/C1CCCCC1	0.97	1.0
Compound_805	CCC/C=C/CC/C=C/C(=O)OCC	0.98	1.0
Compound_806	O=CCC(CC(C)C)(C)C	0.93	1.0
Compound_807	CCCCCCCC=CC#N	0.98	1.0
Compound_808	Brc1ccc(cc1)c1nnc(o1)c1cccc2c1cccc2	0.87	1.0
Compound_809	COc1cccc(c1)c1nnc(o1)c1ccc2c(c1)cccc2	0.61	1.0
Compound_810	Brc1cccc(c1)c1nnc(o1)c1ccc2c(c1)cccc2	0.87	1.0
Compound_811	C#CCOc1cc(c(cc1Cl)Cl)n1nc2n(c1=O)CCCC2	0.04	0.0
Compound_812	CCOc1cc(N(=O)=O)c(cc1N(CC)CC)OCC	0.38	0.0
Compound_813	CCOc1cc(N2CCCC2)c(cc1N)OCC	0.09	0.0
Compound_814	CCOc1ccc(c(c1)N(C(=O)C)CC)OCC	0.5	0.0
Compound_815	CCCCOc1ccc(c(c1)Cl)OCCCC	0.85	1.0
Compound_816	CCOc1cc(N(=O)=O)c(cc1N(C(=O)C)CC)OCC	0.47	0.0
Compound_817	CCOc1cc(N(=O)=O)c(cc1N1CCCC1)OCC	0.12	0.0
Compound_818	CCCCOc1cc(Cl)c(cc1Cl)OCCCC	0.82	1.0
Compound_819	CCOc1cc(N(=O)=O)c(cc1N1CCCC1)C	0.18	0.0
Compound_820	CCNc1cc(OCC)c(cc1OCC)N	0.24	0.0
Compound_821	COc1cc(N)c(cc1N1CCOCC1)OC	0.13	0.0
Compound_822	CCOc1cc(ccc1N1CCCC1)N(=O)=O	0.39	0.0
Compound_823	CCOC(=O)C(=N)c1ccc(c(c1)OC)OC	0.38	0.0
Compound_824	OCCCCCC(=O)N(CCO)CCO	0.15	0.0
Compound_825	Oc1cc(cc(c1)C(=O)N)C(=O)N	0.6	1.0
Compound_826	O=Nc1cc(N=O)c(c2c1cccc2)O	0.75	1.0
Compound_827	COc1cc(N=Nc2c(Br)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(C)C)NC(=O)C	0.9	1.0
Compound_828	N#CCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)C	0.42	0.0
Compound_829	OC[C@H]1O[C@@](OC(=O)C)(C(=O)C)[C@@]([C@]([C@@H]1O)(O)C(=O)C)(OC(=O)C)C(=O)C	0.31	0.0
Compound_830	S=C1NC(C)(C)C=C(N1c1ccc(cc1)C(=O)O)C	0.15	0.0
Compound_831	CCn1cc(C(=O)O)c(=O)c2c1cc(Cl)c(c2)F	0.01	0.0
Compound_832	CC(CCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCC(C)C)C	0.66	1.0
Compound_833	CC(CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCC(C)C)C	0.69	1.0
Compound_834	OCCN(c1cc(ccc1OC)NC(=O)C)CCC(=O)OCC	0.04	0.0
Compound_835	O=C=Nc1c(C(C)C)c(N=C=Nc2c(cc(c(c2C(C)C)N=C=O)C(C)C)C(C)C)c(cc1C(C)C)C(C)C	0.73	1.0
Compound_836	CCc1ccc(cc1)CC=O	0.89	1.0
Compound_837	O=CCc1ccc(cc1C)C	0.75	1.0
Compound_838	OCCOC(=O)c1coc(c1)Cc1ccccc1	0.59	1.0
Compound_839	CC(CC(=O)OC1=C(C)CCC1=O)C	0.18	0.0
Compound_840	COc1cc(N=Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)O)S(=O)(=O)O)c(cc1N)C	0.97	1.0
Compound_841	CCOC(=O)Cc1ccc(cc1N(=O)=O)N(=O)=O	0.83	1.0
Compound_842	CCNc1ccc(c2c1cccc2)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.87	1.0
Compound_843	NCCCCCC(=O)OCC(CO)(CO)CC	0.16	0.0
Compound_844	CCc1cc(cc(c1C)O)C(C)C	0.87	1.0
Compound_845	Oc1ccc(cc1Cc1ccccc1)Cc1ccccc1	0.99	1.0
Compound_846	CCOc1cc(N(=O)=O)c(cc1N1CCOCC1)C	0.18	0.0
Compound_847	Clc1ccc(cc1)Sc1ccc2c3c1cccc3c(=O)n1c2nc2c1ccc(c2)C	0.37	0.0
Compound_848	CC(=CCCC(=CCCC(=O)C)C)CCC=C(CCC=C(C)C)C	0.09	0.0
Compound_849	C=CC(=O)NC(C/C(=N/OC(=O)C)/C)(C)C	0.43	0.0
Compound_850	C1CCC(CC1)N1CC=CC1	0.06	0.0
Compound_851	CCCCCCCc1ccc(cc1)C(=O)OC	0.94	1.0
Compound_852	OCN(CCCOCCN(C)C)CO	0.45	0.0
Compound_853	CC(COC(=O)C=CC(=O)OC1CCCCC1)C	0.83	1.0
Compound_854	CC(=O)OCCN(c1ccc(c(c1)C)N=Nc1sc(cc1N(=O)=O)N(=O)=O)CCOC(=O)C	0.51	1.0
Compound_855	CC(CCCCCOP(=O)([O-])[O-])C	0.96	1.0
Compound_856	CCCCCCC(=Nc1ccc(cc1)N=C(CCCCCC)C)C	0.72	1.0
Compound_857	COCCCNCCCN	0.73	1.0
Compound_858	CCCCCCCCCCCCCCCOCCCNCCCN	0.76	1.0
Compound_859	O=c1ccc2c(o1)c(O)c1c(c2)CCO1	0.66	1.0
Compound_860	O=C(ON1C(=O)CCC1=O)Cc1ccc(cc1)N(=O)=O	0.35	0.0
Compound_861	CCN(CCCn1c(C)nc2c1ccc(c2)Cl)CC	0.03	0.0
Compound_862	Oc1cc2ccccc2nc1C1C(=O)c2c(C1=O)cc1c(c2)c(Br)ccc1Br	0.99	1.0
Compound_863	NCCNCCNC(=O)CCCCCCCCCCCCCCC(C)C	0.33	0.0
Compound_864	COCCOC(=O)CCNc1cc(ccc1OC)N(=O)=O	0.33	0.0
Compound_865	CCn1/c(=C/C=C/2\SC(=S)N(C2=O)CC(=O)O)/oc2c1cc(C)c(c2)C	0.16	0.0
Compound_866	OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)Nc1ccccc1)O	0.03	0.0
Compound_867	CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O	0.82	1.0
Compound_868	Oc1cc(ccc1N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1Cl)N(=O)=O)S(=O)(=O)O)Nc1ccc(c(c1)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.98	1.0
Compound_869	CCCCOCCOC(C)(C)C	0.66	1.0
Compound_870	Cc1ccc(c(c1C)N)O	0.98	1.0
Compound_871	CCC(=O)Nc1cc(ccc1N=Nc1c(I)cc(cc1C#N)N(=O)=O)N(C)C	0.92	1.0
Compound_872	CCOC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCC(=O)OCC	0.59	1.0
Compound_873	CC(=O)OCCOc1cccc(c1)O	0.95	1.0
Compound_874	CCCCCC(=O)Oc1cccc(c1)C	0.94	1.0
Compound_875	OC(=O)c1cc(Nc2ccccc2C)c(cc1Nc1ccccc1C)C(=O)O	0.07	0.0
Compound_876	OCCCCCCCCCCCCCCCCCCc1ccccc1	0.9	1.0
Compound_877	O=C(OCc1ccccc1)CCCCCCCCCCc1ccccc1	0.96	1.0
Compound_878	Cc1cc(OB(Oc2cc(C)c(c(c2)C)Cl)Oc2cc(C)c(c(c2)C)Cl)cc(c1Cl)C	0.97	1.0
Compound_879	CCCCCC(=O)Oc1ccc(cc1)C	0.95	1.0
Compound_880	CCCOC(=O)/C=C/c1ccc(cc1)OC	0.98	1.0
Compound_881	CC(c1ccc2c(c1)cccn2)(C)C	0.99	1.0
Compound_882	CCCCCC(=O)CC(CCC=C(C)C)C	0.67	1.0
Compound_883	CCCCCCCC(=O)OCCCc1ccccc1	0.98	1.0
Compound_884	O=C1CCCc2c1c1CCCc3c1c1c2CCCc1cc3	0.97	1.0
Compound_885	O=N(=O)c1c(O)ccc(c1C)Cl	0.92	1.0
Compound_886	Oc1ccc(c(c1)C(C)C)C(C)C	0.99	1.0
Compound_887	Cc1cc(C)c(cc1S(=O)(=O)CCOS(=O)(=O)O)N	0.23	0.0
Compound_888	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCCCCCCCCCCCCCCCC)CCN	0.43	0.0
Compound_889	CCOc1ccc(c(c1)C)Br	0.98	1.0
Compound_890	CCN(c1ccc(cc1Cl)N)CC	0.78	1.0
Compound_891	CCN(c1ccc(c(c1)C)N=C1C=CC(=O)C(=C1)Cl)CC	0.18	0.0
Compound_892	CC(CC1OC(CC(C)C)OC(O1)CC(C)C)C	0.8	1.0
Compound_893	ClC(C(OCCc1ccccc1)OCCc1ccccc1)(Cl)Cl	0.79	1.0
Compound_894	CC(COc1nccnc1C)C	0.82	1.0
Compound_895	O=C(ON1C(=O)CCC1=O)CCSSc1ccccn1	0.26	0.0
Compound_896	Cc1ccc(c(c1O)C(C)(C)C)C	1.0	1.0
Compound_897	CCN(c1ccc(cc1)/C=N/N(c1ccccc1)c1ccccc1)CC	0.14	0.0
Compound_898	O=N(=O)c1cc(cc(c1C)Cl)S(=O)(=O)O	0.84	1.0
Compound_899	CC(=O)Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O	0.87	1.0
Compound_900	Nc1cccc(c1)C(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.91	1.0
Compound_901	CC(=O)Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O	0.82	1.0
Compound_902	CCCCCCCCCC(=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.74	1.0
Compound_903	OC(=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccccc1	0.46	0.0
Compound_904	CCCCCCCCCCCCOC(=O)c1ccc(cc1C(=O)[O-])S(=O)(=O)[O-]	0.91	1.0
Compound_905	OCCN(c1cccc(c1)NC(=O)CC)CCO	0.15	0.0
Compound_906	CC(=O)Nc1ccc(cc1)c1ccc(c(c1)S(=O)(=O)O)NC(=O)c1cccc(c1)N	0.79	1.0
Compound_907	Cc1cc(cc(c1N)S(=O)(=O)O)S(=O)(=O)O	0.37	0.0
Compound_908	Clc1ncn[nH]1	0.99	1.0
Compound_909	O=C1C=CC(=NNc2ccc(cc2)N=Nc2cccc(c2)N(=O)=O)C=C1	0.89	1.0
Compound_910	CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)S(=O)(=O)O)Cc1ccccc1	0.83	1.0
Compound_911	CC(=O)Nc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)N(=O)=O)NC(=O)C)N(=O)=O	0.75	1.0
Compound_912	Brc1ccc(c(c1)Br)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)O	0.94	1.0
Compound_913	O=C(c1cccc(c1)N(=O)=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.97	1.0
Compound_914	Nc1ccc(c2c1C(=O)c1c(C2=O)c(N)c(c(c1N)Br)Br)N	0.97	1.0
Compound_915	N#CC1=C(C)/C(=N\Nc2ccc(c(c2)Cl)Cl)/C(=O)N(C1=O)Nc1ccccc1	0.03	0.0
Compound_916	N#CC1=C(C)/C(=N\Nc2cccc(c2)Cl)/C(=O)N(C1=O)Nc1ccccc1	0.03	0.0
Compound_917	CCOCCOC(=O)Nc1cc(ccc1N=Nc1ccc(cc1Cl)N(=O)=O)N(CC)CC	0.68	1.0
Compound_918	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1CCCCC)CCCCC	0.95	1.0
Compound_919	CCOC(=O)Nc1cccc2c1cc(O)cc2	0.92	1.0
Compound_920	CNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)o2	0.03	0.0
Compound_921	CCc1cc(CC)c(c(c1)C)Br	0.98	1.0
Compound_922	Nc1ccc(c(c1)S(=O)(=O)Nc1ccccc1C(=O)O)C	0.05	0.0
Compound_923	N#Cc1cc(cc(c1N=Nc1cc(OC)c(cc1NC(=O)C)N(CC)CC)I)N(=O)=O	0.67	1.0
Compound_924	OCCN(c1ccc(c(c1)C)N=Nc1c(C)cc(cc1Br)N(=O)=O)CCC#N	0.49	0.0
Compound_925	CNc1ccc(c2c1C(=O)c1c(C2=O)c(N)ccc1N)N	0.87	1.0
Compound_926	CCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC	0.1	0.0
Compound_927	O=C1C=C/C(=N/Nc2ccccc2C)/C(=O)C1=NNc1ccccc1C	0.15	0.0
Compound_928	Clc1ccc(c(c1)NNC1=C2C(=O)C=C(C=C2C=CC1=N)S(=O)(=O)O)Cl	0.66	1.0
Compound_929	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O)CC	0.71	1.0
Compound_930	Cc1nn(c(c1)N)c1cc(ccc1Cl)S(=O)(=O)O	0.65	1.0
Compound_931	Nc1ccccc1S(=O)(=O)Oc1ccccc1	0.99	1.0
Compound_932	Clc1ccccc1OS(=O)(=O)c1ccccc1N	0.98	1.0
Compound_933	Nc1ccc(cc1)C(=O)Nc1ccc2c(c1)c(cc(c2)O)S(=O)(=O)O	0.97	1.0
Compound_934	Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1N)S(=O)(=O)O	0.53	1.0
Compound_935	N#CCCOCCN(c1cc(ccc1OC)NC(=O)CC)CCOCCC#N	0.05	0.0
Compound_936	CCOP(=O)(OCC)C=C	0.97	1.0
Compound_937	O=N(=O)c1cc2OC3(Oc2cc1N(=O)=O)CCCCC3	0.55	1.0
Compound_938	C=CCNc1nc2ccccc2nc1NCC=C	0.15	0.0
Compound_939	CCCCCCCCCCCCCOCCC#N	0.98	1.0
Compound_940	Nc1ccc(c(c1)Cl)N=Nc1ccccc1	0.9	1.0
Compound_941	O=C1C(=C(C1=O)N1CCOCC1)Cl	0.04	0.0
Compound_942	ClC1=C(C(C1=O)(Cl)Cl)N1CCOCC1	0.01	0.0
Compound_943	Cc1cc2c3ccccc3C(=O)c3c2c(n1)c(cc3)S(=O)(=O)O	0.88	1.0
Compound_944	Cc1cc(Br)c(c(c1)Br)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.98	1.0
Compound_945	Cc1ccc(c(c1)C)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1C)C	0.91	1.0
Compound_946	O=N(=O)c1ccc(nc1)Nc1ccccc1	0.86	1.0
Compound_947	CC/C(=C\CCC)/CNc1ccccc1	0.15	0.0
Compound_948	CCN(c1ccc2c(c1)c1cc(C)cc(c1C2)C)CC	0.48	0.0
Compound_949	CCc1ccc2c(c1)c(O)c1c(c2O)CCCC1	0.99	1.0
Compound_950	CCCCc1ncc([nH]1)C=O	0.29	0.0
Compound_951	CCOC(=O)CC(CC(=O)OCC)C	0.5	0.0
Compound_952	CC(CCOCC(=O)O)C	0.88	1.0
Compound_953	C/C=C/C(=O)c1cc2c(cc1C)C(CC2(C)C)(C)C	0.99	1.0
Compound_954	CCCCCCC1(C)Oc2c(O1)cccc2	0.98	1.0
Compound_955	CCCCCCCCCC(OC)(OC)C	0.9	1.0
Compound_956	CCC(OOC(=O)CCCCCC(C)(C)C)(C)C	0.8	1.0
Compound_957	CC(CCCCCCCOS(=O)(=O)[O-])C	0.7	1.0
Compound_958	Brc1cc(OCCOc2c(Br)c(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br	0.96	1.0
Compound_959	Clc1c(OCCOc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.93	1.0
Compound_960	CNC(=O)Cc1ccccc1	0.19	0.0
Compound_961	CCOP(=O)(OCC)C	0.94	1.0
Compound_962	N#CSc1cc(ccc1N)N(=O)=O	0.98	1.0
Compound_963	O=C(c1ccc(cc1)c1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)c1oc2c(n1)ccc1c2C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.11	0.0
Compound_964	OCCN(c1ccc(c(c1)NC(=O)c1ccccc1)N=Nc1ccc(cc1Cl)N(=O)=O)CCO	0.22	0.0
Compound_965	CCCCCCCCCCCCc1ccc(cc1)N/N=C\1/C(=O)C=Cc2c1cccc2	0.05	0.0
Compound_966	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#N)CCNCCC#N	0.13	0.0
Compound_967	O=C1CCCCCN1C(=O)Nc1cccc(c1C)n1c(=O)n(c2cccc(c2C)NC(=O)N2CCCCCC2=O)c(=O)n(c1=O)c1cccc(c1C)NC(=O)N1CCCCCC1=O	0.0	0.0
Compound_968	NCCNCCNCCNCCNCCC#N	0.03	0.0
Compound_969	N#CCCNCCN1CCNCC1	0.03	0.0
Compound_970	N#CCCNCCN1CCN(CC1)CCC#N	0.07	0.0
Compound_971	NCCNCCNCCNCCC#N	0.03	0.0
Compound_972	Oc1ccc(c(c1)Cc1cc2ccccc2cc1S(=O)(=O)O)S(=O)(=O)c1ccc(cc1)O	0.51	1.0
Compound_973	S=C(N1CCOCC1)SNC(C)(C)C	0.57	1.0
Compound_974	CC(O/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)C	0.69	1.0
Compound_975	CCCCCCCCCCCCCCCCCCN1CCN(C1=O)CCO	0.53	1.0
Compound_976	Oc1ccc(cc1)n1ncnc1	0.38	0.0
Compound_977	CCN(c1ccc(cc1)C(c1c2cc(ccc2ccc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(cc1)N(CC)CC)CC	0.89	1.0
Compound_978	NC(=O)CBr	0.74	1.0
Compound_979	COc1ccc2c(c1)C(=O)CCC2	0.97	1.0
Compound_980	CCCCCCCCC(=O)CCCCC	0.96	1.0
Compound_981	CN(CC(N(C)C)(C)C)C	0.1	0.0
Compound_982	OCCN(C(=O)c1ccc(cc1)C(C)(C)C)CCO	0.1	0.0
Compound_983	Clc1c(C)cc(c(c1N)S(=O)(=O)O)Cl	0.42	0.0
Compound_984	Nc1ccc(c(c1S(=O)(=O)O)C)Cl	0.36	0.0
Compound_985	O=N(=O)c1ccc(c(c1S(=O)(=O)O)C)Cl	0.81	1.0
Compound_986	O=N(=O)c1c(Cl)c(C)c(cc1S(=O)(=O)O)Cl	0.81	1.0
Compound_987	Cc1cc(Cl)c(c(c1Cl)N(=O)=O)S(=O)(=O)O	0.79	1.0
Compound_988	COCc1cc(ccc1C(C)C)N(=O)=O	0.89	1.0
Compound_989	N#CCCOCCCCCC(C)C	0.77	1.0
Compound_990	Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl	0.96	1.0
Compound_991	COCCOc1ccc(cc1N)NC(=O)C	0.05	0.0
Compound_992	Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)C(=O)n1cnc2c1cccc2	0.38	0.0
Compound_993	CC(C12CCC(S2)(CC1)C)C	0.76	1.0
Compound_994	OCCNc1ccc(c2c1cccc2)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.49	0.0
Compound_995	CC(=O)Nc1cc(ccc1N=Nc1ccc(cc1N(=O)=O)N(=O)=O)N(CCOC(=O)C)CCOC(=O)C	0.42	0.0
Compound_996	N#CCCOCCN(c1ccccc1)CCOCCC#N	0.75	1.0
Compound_997	N#CCCNc1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O	0.85	1.0
Compound_998	CCCc1ccc(c(c1)O)OCC	0.97	1.0
Compound_999	O=C(C1=Cc2ccccc2/C(=N/Nc2ccccc2N(=O)=O)/C1=O)Nc1ccccc1C	0.33	0.0
Compound_1000	O=C1c2ccccc2C(=O)c2c1c(N)c(cc2Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.96	1.0