Index	SMILES	Probability	Label
Compound_1	OC1C=CC2C1C1CCC2C1	0.98	1.0
Compound_2	CCC(OC(=O)c1ccccc1)OC(OC(=O)c1ccccc1)CC	0.91	1.0
Compound_3	COc1ccc(cc1)C(=C(C(=O)OC)C#N)C	0.66	1.0
Compound_4	OCCN1CCOC1=Nc1ccccc1	0.06	0.0
Compound_5	CC(CNCc1ccccc1)O	0.09	0.0
Compound_6	CCCOC1C(OC(C1O)OCC)C(OCc1ccc(cc1)Cl)COCc1ccc(cc1)Cl	0.66	1.0
Compound_7	COC(COP(=O)(O)O)(OC)CO	0.06	0.0
Compound_8	CCCCCCCC[Sn]=O	0.99	1.0
Compound_9	O=C=Nc1cc(ccc1C)N1C(=O)N(C1=O)c1ccc(c(c1)N=C=O)C	0.06	0.0
Compound_10	O=C1NCCOC(=C1)C	0.03	0.0
Compound_11	CCCc1ccccn1=O	0.26	0.0
Compound_12	O=C(OCC(N(=O)=O)(N(=O)=O)F)OCC(N(=O)=O)(N(=O)=O)F	0.62	1.0
Compound_13	CC(=O)OC1C=CC(=NC2C=CC(=O)C(=C2Cl)Cl)C=C1	0.56	1.0
Compound_14	OCCN(c1ccc(cc1)[N+]#N)C	0.32	0.0
Compound_15	CCCCCCCCC=CCCCCCCO	0.97	1.0
Compound_16	CC(=C)C(=O)OCCOC(=O)c1ccccc1C(=O)O	0.94	1.0
Compound_17	COc1cc([N+]#N)c(cc1N=Nc1ccc(cc1)N(=O)=O)OC	0.97	1.0
Compound_18	CCN(c1ccc2c(c1)oc(=N)c(c2)C1N(C)c2c(N1C)cccc2)CC	0.05	0.0
Compound_19	CC(=O)OC(C1CC2CC1C=C2)(C)C	0.92	1.0
Compound_20	NC(=O)N(S(=O)(=O)[O-])O	0.08	0.0
Compound_21	CCCCCCOCC(COc1ccccc1C(=O)[O-])O	0.54	1.0
Compound_22	BrC(C(=O)O)CCC(C(=O)O)Br	0.46	0.0
Compound_23	CN(C1CCC2(C(C1)CCC1C2CCC23C1CCC3C(OC2)C)C)C	0.16	0.0
Compound_24	COc1c(OC)c(OC)cc2c1c1ccc(c(=O)cc1C(CC2)N)O	0.51	1.0
Compound_25	[S-]C(=O)SCC(CC)C	0.9	1.0
Compound_26	CCCCCCCOC(=S)[S-]	0.95	1.0
Compound_27	CP(Cl)(Cl)(Cl)Cl	0.97	1.0
Compound_28	CCCCCCC(CCCCCCCCCCCO)O	0.96	1.0
Compound_29	FC(C(Cl)(Cl)F)(C(F)(F)F)F	0.75	1.0
Compound_30	Nc1cc(Cl)c(c(c1)Cl)F	0.97	1.0
Compound_31	NCCc1c(C)[nH]c2c1cccc2	0.07	0.0
Compound_32	ClCCCC(c1ccccc1)c1ccccc1	0.94	1.0
Compound_33	OC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(cc1)C	0.04	0.0
Compound_34	O=CC1OC(C)OCC1O	0.67	1.0
Compound_35	N#CCNc1ccc(cc1)Cl	0.92	1.0
Compound_36	COc1ccc(cc1)NCC#N	0.66	1.0
Compound_37	OC(=O)C(c1ccc2c(c1)OCO2)O	0.67	1.0
Compound_38	CN(C1C(=CC(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2)O)O)C	0.09	0.0
Compound_39	CN(c1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N(C)C)C	0.85	1.0
Compound_40	Nc1c(Oc2ccc(cc2)OS(=O)(=O)c2ccccc2C)cc(c2c1C(=O)c1ccccc1C2=O)O	0.99	1.0
Compound_41	Cc1cccc2c1cc1ccccc1n2	0.99	1.0
Compound_42	CC(=O)OCC=C(CC(C)(C)C)C	0.86	1.0
Compound_43	O=C(c1ccccc1OCC1CO1)CCc1ccccc1	0.86	1.0
Compound_44	CC1=CCC(CC1)C1(C)CCC(=O)C(O1)(C)C	0.56	1.0
Compound_45	C=CC(CC=CC(=C)C)(O)C	0.33	0.0
Compound_46	CC(C(C(C(C)(C)C)C)(C)C)C(SSC(C(C(C(C(C)(C)C)C)(C)C)C)(C)C)(C)C	0.97	1.0
Compound_47	O=N1=CCCC1(C)C	0.5	0.0
Compound_48	O=C(OCc1ccccc1)NCCCCC(C(=O)O)NC(=O)OC(C)(C)C	0.01	0.0
Compound_49	COC(=O)C(NC(=O)OCc1ccccc1)CCCCNC(=O)OC(C)(C)C	0.02	0.0
Compound_50	CCCCCCCCC=CCCCCCCCCCC(=O)OC	0.93	1.0
Compound_51	Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N(C)C	0.44	0.0
Compound_52	NCC(=O)C(C(=O)O)(Cc1c[nH]c2c1cccc2)N	0.0	0.0
Compound_53	Nc1ccc(cc1)c1c2ccccc2nc2c1cc(C)c(c2)N	0.75	1.0
Compound_54	[O-]S(=O)(=O)c1cccc(c1)SSc1cccc(c1)S(=O)(=O)[O-]	0.63	1.0
Compound_55	CCOC(=O)C=C(OC(=O)C)C	0.24	0.0
Compound_56	COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC	0.92	1.0
Compound_57	CCC(N(=O)=O)(COC(=O)Nc1ccccc1)Br	0.79	1.0
Compound_58	CC(=O)OCCc1ccc(cc1)C	0.85	1.0
Compound_59	BrC(=O)Cc1ccccc1	0.95	1.0
Compound_60	O=C(OOC(C)(C)C)CCCCCCCCC(=O)OOC(C)(C)C	0.79	1.0
Compound_61	CC1CCC2C1=CC(CCC2C)C(=C)C	0.82	1.0
Compound_62	CCCCCCCCCCCCCCCC=CC(=O)O	0.88	1.0
Compound_63	CCCCCCCCCCCCCCCCC(C(=O)O)(O)O	0.1	0.0
Compound_64	COC(=O)C(=C)CC(=O)O	0.21	0.0
Compound_65	O=C1NC2C(N1)N(C(=O)N2Cl)Cl	0.09	0.0
Compound_66	CC(NNC(C)C)C	0.86	1.0
Compound_67	CCC(C(C)C)C=O	0.93	1.0
Compound_68	OC1*C*(N2CCCCC2)C(*C(*1)N1CCCCC1)O	0.02	0.0
Compound_69	CCCCCCCCCCCCCC[N+](Cc1ccc(c(c1)Cl)Cl)(C)C	0.58	1.0
Compound_70	OCC1OC(=O)C(C(C1O)O)NC(=O)C	0.02	0.0
Compound_71	O=N(=O)c1cc(cc(c1Sc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.95	1.0
Compound_72	OC(C(C(=O)OC(C)C)O)C(=O)OC(C)C	0.56	1.0
Compound_73	O=C(c1ccccc1O)OCC1CCCO1	0.69	1.0
Compound_74	OCC(=CC(=O)CC(C1C(O)CC2(C1(C)CC(=O)C1(C2CC=C2C1C=C(O)C(=O)C2(C)C)C)C)(O)C)C	0.05	0.0
Compound_75	CCCCCCC1C(CCC1=O)CC(=O)OC	0.88	1.0
Compound_76	OC1(O)CCCCCCCCCCC1	0.93	1.0
Compound_77	CCCCCCCC(=O)OCCN=C(C(=NCCOC(=O)CCCCCCC)S)S	0.2	0.0
Compound_78	Cc1cc(Cc2cc(C)cc(c2O)C(c2ccccc2)C)c(c(c1)C(c1ccccc1)C)O	0.97	1.0
Compound_79	CCCC[Sn](SCC(=O)OCCCCCCCCCCCC)(SCC(=O)OCCCCCCCCCCCC)SCC(=O)OCCCCCCCCCCCC	0.94	1.0
Compound_80	Oc1ccccc1C(P(=O)(O)O)NCCNC(P(=O)(O)O)c1ccccc1O	0.02	0.0
Compound_81	CCCCCCCCCCCCCCCCCCN(CCC(=O)O)CCC(=O)[O-]	0.02	0.0
Compound_82	Oc1ccc2c(c1)OC(C(C2=O)O)c1ccc(c(c1)O)O	0.94	1.0
Compound_83	O=CC(CC1CC2CC1CC2)C	0.9	1.0
Compound_84	COC1COCCO1	0.92	1.0
Compound_85	CCCCCCOC(=O)C(CCCC)CC	0.94	1.0
Compound_86	ClS(=O)C(Cl)(Cl)Cl	0.99	1.0
Compound_87	ONC(=N)NN=Cc1c(Cl)cccc1Cl	0.41	0.0
Compound_88	CC(CCCCCC(=O)OOC(C)(C)C)C	0.85	1.0
Compound_89	Ic1ccc2c(c1O)nc(cc2)S(=O)(=O)O	0.95	1.0
Compound_90	CC(=O)C(=Cc1ccc(cc1)C(C)C)C	0.88	1.0
Compound_91	O=Cc1cc(OC)c(c(c1)C(=O)O)O	0.42	0.0
Compound_92	O=C(C(Cc1c[nH]c2c1cccc2)N)Nc1ccc2c(c1)cccc2	0.17	0.0
Compound_93	OC(CCl)COC(=O)C=C	0.91	1.0
Compound_94	COc1ccc(cc1)C(c1ccccn1)O	0.9	1.0
Compound_95	CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(O)O	0.88	1.0
Compound_96	CCCCCC(=O)NCC(O)C	0.19	0.0
Compound_97	OC(=O)C(Nc1ccc(cc1N(=O)=O)N(=O)=O)CSSCC(C(=O)O)Nc1ccc(cc1N(=O)=O)N(=O)=O	0.13	0.0
Compound_98	OS(=O)(=O)c1ccc(cc1)NCc1ccccc1	0.61	1.0
Compound_99	O=C=NCCCCCCCCC=CC1C(CCCCCCCCN=C=O)C=CC(C1CCCCCC)CCCCCC	0.3	0.0
Compound_100	COc1ccc(c(c1)OC)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)S(=O)(=O)NCCSS(=O)(=O)[O-]	0.65	1.0
Compound_101	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)c1ccc(cc1)Cl)C)C	0.52	1.0
Compound_102	CN([Si](c1ccccc1)(c1ccccc1)Cl)C	0.99	1.0
Compound_103	CCCCCCCCCCCCCCCCC=C[NH3+]	0.3	0.0
Compound_104	CC[N+](CCOC(=O)C(c1ccccc1)C1CCCCC1)(CC)C	0.2	0.0
Compound_105	CCCCCCCCCCCCCCCCCC(=O)C(C(=O)[O-])(O)C	0.05	0.0
Compound_106	N#CC(c1ccccc1)Cc1ccccc1	0.95	1.0
Compound_107	CC(CCc1ccccc1)N	0.04	0.0
Compound_108	CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC	0.87	1.0
Compound_109	CC1(C)CCC(C)(C)OOC(OO1)(C)C	0.85	1.0
Compound_110	O=S(=O)(c1ccccc1)NCCCS(=O)(=O)[O-]	0.1	0.0
Compound_111	SCC(C(=O)O)NSC(C)(C)C	0.04	0.0
Compound_112	Oc1cccc(c1)C1(NC(=O)NC1=O)c1ccccc1	0.15	0.0
Compound_113	COc1cc(CC(=CN2CCOCC2)C#N)cc(c1OC)OC	0.04	0.0
Compound_114	O=Cc1ccc2c(c1)Cc1c2cccc1	0.99	1.0
Compound_115	OC(=O)C1SCC(N1)C(=O)O	0.02	0.0
Compound_116	BrC1(Br)C(Br)(Br)CCCC1(Br)Br	0.98	1.0
Compound_117	CCCCCCCCC=CCCCCCCCCOP(OCCCCCCCCC=CCCCCCCCC)O	0.97	1.0
Compound_118	CC(=O)OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2C1CCC1=CC(=O)CCC21C)(C)C	0.24	0.0
Compound_119	CO[Si](CCC[N+](CCOC(=O)C(=C)C)(C)C)(OC)OC	0.28	0.0
Compound_120	Oc1ccc(c(c1)n1nc2c(n1)cccc2)O	0.41	0.0
Compound_121	CC(c1ccc(o1)C)CC=O	0.89	1.0
Compound_122	ClCCC(=O)c1ccc(cc1)Br	0.97	1.0
Compound_123	Oc1ccc(c2c1cccc2)N=Nc1c(cc(cc1S(=O)(=O)O)N(=O)=O)N(=O)=O	0.99	1.0
Compound_124	COc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1)OC)C(=O)C	0.49	0.0
Compound_125	CCCCOC(=O)c1ccccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.02	0.0
Compound_126	COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)NC(=O)C=CC(=O)O	0.05	0.0
Compound_127	O=C=Nc1ccccc1Oc1ccc(cc1)Cl	0.69	1.0
Compound_128	Cc1cc(O)c(cc1Cc1ccccc1)Cc1ccccc1	0.97	1.0
Compound_129	C[N+]1=COCC1(C)C	0.22	0.0
Compound_130	CC1(C)COC=N1	0.22	0.0
Compound_131	COc1ccc(c(c1)C)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1OC)S(=O)(=O)[O-]	0.87	1.0
Compound_132	Oc1ccc2c(c1)cccc2S(=O)(=O)[O-]	0.71	1.0
Compound_133	OCCOc1cc(NC2CCCCC2)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.09	0.0
Compound_134	CCC(COC(=O)c1ccc(cc1)N(C)C)C	0.87	1.0
Compound_135	CCN(c1ccc(c(c1)C)N=Nc1snc(n1)c1ccccc1)CC[N+](C)(C)C	0.24	0.0
Compound_136	N#CC(=N)C(=N)C#N	0.04	0.0
Compound_137	O=C(C=N#N)OCC[N+](C)(C)C	0.04	0.0
Compound_138	CCOC1OC(CO)C(C(C1O)O)O	0.25	0.0
Compound_139	OCC(CNC(C)(C)C)O	0.01	0.0
Compound_140	CCCCC1OC(=O)C=C1	0.98	1.0
Compound_141	SCC(C(=O)O)NCC(=O)O	0.02	0.0
Compound_142	BrCC(c1ccc(cc1)C(CBr)Br)Br	0.89	1.0
Compound_143	CCn1c(C)nc2c1ccc(c2)C(F)(F)F	0.08	0.0
Compound_144	C=CC(CCC=C(COC(=O)C)C)C	0.91	1.0
Compound_145	COc1ccccc1C(=O)C(c1ccccc1OC)O	0.64	1.0
Compound_146	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1O)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_147	Nc1cncc2c1cccc2	0.98	1.0
Compound_148	CCN1C(C=Cc2c(c3ccccc3)n(c3c2cccc3)C)[NH+](c2c1nc1ccccc1n2)CC	0.09	0.0
Compound_149	CC(CCCCCOP(=O)(OCCCCCC(C)C)OCCCCCC(C)C)C	0.96	1.0
Compound_150	CCOC(=O)CC1CCCCC1=O	0.97	1.0
Compound_151	C=CCN1C(=S)SC(=CC=c2n(C)nnn2CC)C1=O	0.15	0.0
Compound_152	[O-]S(=O)(=O)c1ccccc1Nc1nc(Cl)nc(n1)Nc1ccc(cc1S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.95	1.0
Compound_153	CCCCCCCCCCCC(=O)OCC(C(C(C(CO)O)O)O)OC(=O)CCCCCCCCCCC	0.41	0.0
Compound_154	CCCCCOC(=O)C=CC	0.97	1.0
Compound_155	OC(Cc1ccc(c(c1)O)O)NCCCCCCNC(Cc1ccc(c(c1)O)O)O	0.02	0.0
Compound_156	O=C(c1cccc(c1)N(C(F)(F)F)SC(Cl)(Cl)F)Oc1ccccc1C(=O)O	0.66	1.0
Compound_157	O=C(C1CC=CCC1C(=O)OCC1OC1)OCC1OC1	0.69	1.0
Compound_158	CCCC(CC(C)C)O	0.64	1.0
Compound_159	CCCCOC(=O)C1CCCCC1C(=O)O	0.56	1.0
Compound_160	[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])n1ncc(n1)c1ccccc1)n1ncc(n1)c1ccccc1	0.91	1.0
Compound_161	C[N+](C1CCCCC1)(Cc1ccccc1)C	0.18	0.0
Compound_162	Clc1ccc2c(c1)Oc1c(C32C(=O)Oc2c3cccc2)ccc(c1)NCc1ccccc1	0.86	1.0
Compound_163	CCc1sccc1C	0.94	1.0
Compound_164	[O-]S(=O)(=O)c1cccc2c1c(ccc2N=Nc1ccc(c2c1cccc2)N=Nc1ccccc1)Nc1ccccc1	0.99	1.0
Compound_165	CCCCCCCCCCCCCCCCCC(=O)OCC(C1OC(=O)C(=C1O)O)O	0.62	1.0
Compound_166	CCOC(=O)C(C(=O)C)(OC(=O)C)C	0.66	1.0
Compound_167	CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC	0.96	1.0
Compound_168	CCCCC(C(C#CC(C(CCCC)CC)O)O)CC	0.6	1.0
Compound_169	OC(=O)CC1CC=C(C1(C)C)C	0.05	0.0
Compound_170	CCCCCC1=CCCCC1=O	0.94	1.0
Compound_171	ClS(=O)(=O)c1cc(cc(c1)S(=O)(=O)Cl)S(=O)(=O)Cl	0.97	1.0
Compound_172	CCCCCCCCCCCCCC(=O)N(CCC(=O)[O-])C	0.32	0.0
Compound_173	NCC1CCCC1N	0.13	0.0
Compound_174	CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	0.82	1.0
Compound_175	O=C(c1ccc(cc1)C(=O)OOC(C)(C)C)OOC(C)(C)C	0.75	1.0
Compound_176	Cc1cccc(c1)Nc1ccc(cc1)[C+](c1ccc(cc1)Nc1ccccc1)c1ccc(cc1)Nc1ccccc1	0.98	1.0
Compound_177	O=C1C(=C2Nc3c(C2=O)c(Cl)c(cc3)Br)Nc2c1c(Cl)c(cc2)Br	0.41	0.0
Compound_178	CCN1C(=O)c2c(C1Nc1ccc(cc1)OCCN1CCCCC1)cccc2	0.02	0.0
Compound_179	CC(=O)CCN1CCN(CC1)c1ccc(cc1)F	0.02	0.0
Compound_180	COc1ccc(cc1)C=CC=CC=O	0.84	1.0
Compound_181	CCCCCCCCCCCCCCCCCCCC=C	0.97	1.0
Compound_182	COc1cc([N+]#N)c(cc1Sc1ccc(cc1)C)OC	0.91	1.0
Compound_183	CCc1scnc1C	0.95	1.0
Compound_184	Cc1cccc(c1S(=O)(=O)[O-])O	0.18	0.0
Compound_185	CCCCCCCC(c1ccccc1O)C	0.05	0.0
Compound_186	NC(C(=O)O)CNC(C(=O)O)CCS	0.02	0.0
Compound_187	FC(c1n[nH]c(=S)n1C)(F)F	0.12	0.0
Compound_188	CCCCCCCCCCC(CC#N)O	0.85	1.0
Compound_189	CC[n+]1c(C=Nc2ccc(cc2)N(C)C)ccc2c1cccc2	0.21	0.0
Compound_190	CC1(CC1(Cl)Cl)c1ccc(cc1)F	0.89	1.0
Compound_191	C=C[Si]1(C=C)O[Si](C)(C)O[Si](O[Si](O1)(C=C)C=C)(C)C	0.8	1.0
Compound_192	COP(=O)(Cc1ccc(cc1)c1ccc(cc1)CP(=O)(OC)OC)OC	0.96	1.0
Compound_193	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(CO)O)O)O)O	0.64	1.0
Compound_194	CCCC1OC1CCC	0.85	1.0
Compound_195	CCc1nc(oc1C)C	0.62	1.0
Compound_196	CCCCCCCCC=CCCCCCCCC(=O)N(CC(=O)O)CC(=O)O	0.14	0.0
Compound_197	CC(=CCC(=O)C1(O)C(=C(C(=O)C1CC=C(C)C)C(=O)C(C)C)O)C	0.17	0.0
Compound_198	CC(=C)CC(C(Cl)(Cl)Cl)OC(=O)C	0.8	1.0
Compound_199	COc1cc(c(cc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)C)S(=O)(=O)CCOS(=O)(=O)O	0.9	1.0
Compound_200	CC(C(=O)C(C)(C)C)C#N	0.94	1.0
Compound_201	OCC1CCCCCCCCCC1	0.98	1.0
Compound_202	CCCC=CC=CC=O	0.97	1.0
Compound_203	[O-]CCN(CC)CC	0.19	0.0
Compound_204	CCP(=O)(OCC(C)C)C	0.95	1.0
Compound_205	CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOS(=O)(=O)[O-]	0.74	1.0
Compound_206	NC(C(=O)OC(C)(C)C)CCC(=O)[O-]	0.02	0.0
Compound_207	CCCCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)CO)OC1(CO)OC(C(C1OC(=O)CCCCCCCCCCCCC)O)CO	0.34	0.0
Compound_208	[S-]C(=S)Nc1ccc(cc1)O	0.93	1.0
Compound_209	O=C1C=C2C(C)(C)C3CC2(C(C1)(C)C)CC3	0.88	1.0
Compound_210	Clc1ccnc2c1cccc2C(F)(F)F	0.95	1.0
Compound_211	CC1(S)CCC2CC1C2(C)C	0.7	1.0
Compound_212	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)c1ccc(cc1)N(=O)=O)C)C	0.61	1.0
Compound_213	NC(=O)NC(=S)N	0.32	0.0
Compound_214	CC1=NC(C(O1)C)C	0.12	0.0
Compound_215	CSCCC(C(=O)O)NC(=O)N	0.03	0.0
Compound_216	CCC#CCC1CCCC(=O)O1	0.96	1.0
Compound_217	COc1ccc(cc1)C1(NC(=O)N(C1=O)CCN1CCCCC1)c1ccc(cc1)OC	0.0	0.0
Compound_218	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)C(=O)[O-]	0.67	1.0
Compound_219	CC(=O)C1(C)CC(=O)C(O1)(C)O	0.43	0.0
Compound_220	FC(C(C(O)(C)C)(F)F)F	0.79	1.0
Compound_221	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	0.75	1.0
Compound_222	CCO[Si](OCC)(OCC)CCCN=C=O	0.8	1.0
Compound_223	COC(=O)CCCCCCCCCCCCC1CCC=C1	0.96	1.0
Compound_224	N#[N+]c1ccc(cc1C)Cl	0.95	1.0
Compound_225	N#[N+]c1cc(ccc1OC)N(=O)=O	0.96	1.0
Compound_226	COc1ccc(c(c1)N(=O)=O)[N+]#N	0.98	1.0
Compound_227	CCCCCCCCCCCCc1c(CCCCCCCCCCCC)cccc1O	0.38	0.0
Compound_228	O=CC1C2CCC3C1(C)CCCC(C23)(C)C	0.68	1.0
Compound_229	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1cccc(c1)S(=O)(=O)[O-]	0.95	1.0
Compound_230	CN([Si](N(C(=O)C)C)(C)C)C(=O)C	0.78	1.0
Compound_231	C[N+](CC[N+](C)(C)C)(C)C	0.09	0.0
Compound_232	CC(=O)NCCSC(=O)CC(=O)C	0.06	0.0
Compound_233	OCCC(CCC(=C(C)C)C)C	0.19	0.0
Compound_234	CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(C)cc(cc1Cl)C)CC	0.03	0.0
Compound_235	CCC1CC1CO	0.92	1.0
Compound_236	OC(=O)C(c1ccccc1)C(=O)Oc1ccccc1	0.12	0.0
Compound_237	O=C1c2ccccc2CN2N1Cc1ccccc1C2=O	0.03	0.0
Compound_238	CCCCCCCCCCCCCCCC1=NCCN1CCO	0.2	0.0
Compound_239	OCC(C1OC(C(C1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)O	0.47	0.0
Compound_240	CCCCOc1ccc(cc1)OCC(=O)N(c1cc(OCC)ccc1OCC)CCN(CC)CC	0.15	0.0
Compound_241	CC(C[Si](Cl)(C)C)C	0.98	1.0
Compound_242	CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.97	1.0
Compound_243	CCCCCCCCCc1cccc(c1CCCCCCCCC)S(=O)(=O)[O-]	0.7	1.0
Compound_244	CCOC(=O)CNc1cc(SCC)c(cc1[N+]#N)OC	0.09	0.0
Compound_245	O=C(CN1CCOCC1)OCC(C(c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.01	0.0
Compound_246	CCCCC(COP(=O)(OCC(CCCC)CC)OCCO)CC	0.9	1.0
Compound_247	CN(CCCC1(O)c2ccccc2OCc2c1oc1c2cccc1)C	0.02	0.0
Compound_248	Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCNCC1	0.01	0.0
Compound_249	OCCCCC(C(O)(C)C)C	0.53	1.0
Compound_250	CCCCCCCCCCCC=CCCCCC1NC=CN1CCN	0.09	0.0
Compound_251	CCCCCCCCCCCCCC[N+](Cc1ccccc1CC)(C)C	0.27	0.0
Compound_252	ClCCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N	0.93	1.0
Compound_253	CCCCCCCCCCCC[N+](CC=C)(C)C	0.62	1.0
Compound_254	COc1c(cccc1C(=O)c1ccccc1)C(C(=O)O)C	0.23	0.0
Compound_255	CCCCCCCCCCCCC(C(=O)OCC)Oc1ccc(c(c1)C(C)(C)C)O	0.72	1.0
Compound_256	CCOC(=O)C=C(OCC)OCC	0.43	0.0
Compound_257	CCNC(CC)C	0.56	1.0
Compound_258	OCC(C(C(CNc1cc(C)c(cc1N=Nc1ccccc1)C)O)O)O	0.01	0.0
Compound_259	CCCCCCCCCCCCCCCCCC1=NCCN1CCN1CCN=C1CCCCCCCCCCCCCCCCC	0.13	0.0
Compound_260	Cc1ccc(c(c1)N(C)C)O	0.89	1.0
Compound_261	CN(c1ccccc1P(c1ccccc1N(C)C)c1ccccc1N(C)C)C	0.94	1.0
Compound_262	CCCCCCCC[Sn](SCCCCCCCCCCCC)(SCCCCCCCCCCCC)CCCCCCCC	0.9	1.0
Compound_263	NC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.3	0.0
Compound_264	CCC(=O)OCC(O)C	0.93	1.0
Compound_265	OCC(c1ccccc1)OC(=O)C	0.92	1.0
Compound_266	[O-]C(=O)CSS(=O)(=O)[O-]	0.16	0.0
Compound_267	CCCCCCCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.1	0.0
Compound_268	COc1ccccc1C=C(c1ccccc1)C(=O)O	0.6	1.0
Compound_269	CCCC(C(=O)OC1CC2CCC(C1)N2C)CCC	0.02	0.0
Compound_270	CCCCCCC=CCOC(=O)C	0.98	1.0
Compound_271	Cc1ccc(cc1)S(=O)(=O)N=S(=O)(C)C	0.62	1.0
Compound_272	OCC1OC(OC2OC=C(C3C2C(C)C(C3)O)C(=O)O)C(C(C1O)O)O	0.71	1.0
Compound_273	CN(C1CCCCC1O)C	0.05	0.0
Compound_274	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCc1ccccc1)Cl)C(CC)(C)C)(C)C	0.26	0.0
Compound_275	CC(CC1OC1)C	0.94	1.0
Compound_276	COc1cc(C=CC(=O)N2CCN(CC2)CC(=O)N2CCCC2)cc(c1OC)OC	0.07	0.0
Compound_277	O=N(=O)c1c(cc(c(c1N(=O)=O)N)c1cc(N(=O)=O)c(c(c1N)N(=O)=O)N(=O)=O)N(=O)=O	0.86	1.0
Compound_278	COCCC=C1SCC2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1	0.02	0.0
Compound_279	COC1OCC(O1)C	0.53	1.0
Compound_280	CC(Oc1ccccc1)Br	1.0	1.0
Compound_281	CCC(=Cc1oc2c([n+]1CC)cc(cc2)c1ccccc1)C=c1oc2c(n1CC)cc(cc2)c1ccccc1	0.09	0.0
Compound_282	[O-]S(=O)(=O)CN(CS(=O)(=O)[O-])CS(=O)(=O)[O-]	0.34	0.0
Compound_283	OCc1cc(N)cc(c1)N	0.4	0.0
Compound_284	CN(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C	0.05	0.0
Compound_285	Cc1c(CC(C#N)Cl)cccc1Cl	0.9	1.0
Compound_286	CC1=CC(CCC1)O	0.2	0.0
Compound_287	O=CC1=CCC(CC1)C(C)C	0.22	0.0
Compound_288	CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)CCSC	0.12	0.0
Compound_289	CCCCCCCCCCCC(=O)NC(C(=O)O)CCSC	0.12	0.0
Compound_290	CCCCCC(=O)NC(C(=O)O)CCSC	0.1	0.0
Compound_291	CCCCCCCCCC(=O)NC(=N)N	0.29	0.0
Compound_292	O=C1SCC2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1	0.07	0.0
Compound_293	CC1=CCC(CC1)C1(C)CO1	0.53	1.0
Compound_294	CC[NH+]1C(C=CC=c2n(CC)c3c(n2CC)cc(c(c3)Cl)Cl)N(c2c1cc(Cl)c(c2)Cl)CCC(S(=O)(=O)[O-])C	0.16	0.0
Compound_295	NC(=N)SCCCS(=O)(=O)O	0.11	0.0
Compound_296	N#CCCN(c1cccc(c1)NC(=O)C)CCC#N	0.22	0.0
Compound_297	CCO[Si](c1ccc(cc1)Cl)(OCC)OCC	0.95	1.0
Compound_298	CC1=NN(C(=O)C1N=Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1	0.08	0.0
Compound_299	BrC1CC2C(=O)OC(=O)C2CC1Br	0.97	1.0
Compound_300	CCO[Si](CNC1CCCCC1)(OCC)OCC	0.87	1.0
Compound_301	C=CCOCC(COCCN1CCNC1=O)O	0.02	0.0
Compound_302	Clc1nc(nc(n1)Cl)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2)S(=O)(=O)O	0.96	1.0
Compound_303	Clc1cc(Cl)c(c(c1)C(c1ccccc1S(=O)(=O)[O-])c1cc(Cl)cc(c1O)Cl)O	0.92	1.0
Compound_304	ON=C(c1ccccc1Cl)C#N	0.3	0.0
Compound_305	CCCCCCCC[Sn](OC(=O)CCCCCCCC=CCCCCCCCC)(OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC	0.92	1.0
Compound_306	OCCO[Si](OCCO)(C)C	0.62	1.0
Compound_307	N#[N+]c1cc(Cl)ccc1C	0.94	1.0
Compound_308	OC(COc1cccc2c1CC=CC2)CNC(C)C	0.01	0.0
Compound_309	CCC(=Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cc(c(c2)C)C)C=c1sc2c(n1CC)cc(cc2)Cl	0.51	1.0
Compound_310	CCOC(=O)CCC1CCCCC1[NH+](C)C	0.08	0.0
Compound_311	CCCCCCCCCCCCCC(=O)OC1C(O)C(OC1(CO)OC1OC(CO)C(C(C1O)O)O)CO	0.6	1.0
Compound_312	CC[N+](CC=C)(CC)CC	0.27	0.0
Compound_313	CCCC[Sn](OC(=O)CCCCCCCCC=C)(CCCC)CCCC	0.96	1.0
Compound_314	CC(Cc1nccnc1)C	0.65	1.0
Compound_315	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O	0.75	1.0
Compound_316	CCCCCCCCCCCC[N+](CCO)(CCO)C	0.79	1.0
Compound_317	O=CC12CCC(C=C1CCC1C2CCC2(C1(O)CCC2c1ccc(=O)oc1)C)OC1OC(C)C(C(C1O)O)O	0.27	0.0
Compound_318	CC1OC(=O)C(C1)Br	0.95	1.0
Compound_319	CCCC=CCCC(=O)OC	0.88	1.0
Compound_320	N#CC(=CC(C)C)c1ccccn1	0.81	1.0
Compound_321	CCC12CCCN3C2c2n(C(C1)(O)C(=O)O)c1c(c2CC3)cccc1	0.03	0.0
Compound_322	N#N=Nc1ccc(c(c1)N(=O)=O)F	0.99	1.0
Compound_323	CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O	0.78	1.0
Compound_324	N#CN1CCN(CC1)C#N	0.19	0.0
Compound_325	CCCCCCCCCCCCCOCCCNCCCN	0.76	1.0
Compound_326	CCCCCCCCCCCC(=O)OC1C(O)C(OC1(CO)OC1OC(CO)C(C(C1O)O)O)CO	0.6	1.0
Compound_327	CCC(CC)(Br)C	0.99	1.0
Compound_328	[O-]S(=O)(=O)c1c(ccc2c1cccc2)Cc1ccccc1	0.73	1.0
Compound_329	Brc1cc(c(c(c1Br)Br)Br)c1cc(Br)c(c(c1Br)Br)Br	1.0	1.0
Compound_330	CCCCCCCCCCCCCCCCCCOCC(CCl)O	0.99	1.0
Compound_331	FC(C(Oc1ccc(cc1C)N(=O)=O)(F)F)F	0.99	1.0
Compound_332	FC(C(Oc1ccccc1N(=O)=O)(F)F)F	0.98	1.0
Compound_333	FC(C(Oc1ccc(cc1)N(=O)=O)(F)F)F	0.99	1.0
Compound_334	CCC(c1ccccc1OC(C(F)F)(F)F)C	0.97	1.0
Compound_335	CN(c1ccccc1Cc1ccccc1N(C)C)C	0.84	1.0
Compound_336	Cc1ccc(cc1)S(=O)OC(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C	0.99	1.0
Compound_337	ClCCCCCOC(=O)C	0.97	1.0
Compound_338	ClC(COP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)(Cl)Cl	0.97	1.0
Compound_339	COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CC(O3)O	0.7	1.0
Compound_340	N#CCC(=CCC=C(C)C)C	0.35	0.0
Compound_341	CCCCCC(C(C)C)O	0.54	1.0
Compound_342	NC(=N)NCCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C	0.02	0.0
Compound_343	CC(C=CCC1CC=C(C1(C)C)C)O	0.34	0.0
Compound_344	Nc1ccc2c(c1)NCC2	0.1	0.0
Compound_345	CC(CCOc1ccccc1CC[NH+]1CCCC1)C	0.2	0.0
Compound_346	CCC(C(CO)N)C	0.38	0.0
Compound_347	CC(c1ccc(cc1)C1CCCCC1)C(=O)O	0.16	0.0
Compound_348	CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.94	1.0
Compound_349	OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)CCOC(=O)C	0.23	0.0
Compound_350	CC(=CCCC(C(C(C)C)O)C)C	0.06	0.0
Compound_351	CN(c1ccc(cc1)C=C1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)[O-])C)C	0.4	0.0
Compound_352	O=c1nc2nc([nH]n2cc1C)N	0.06	0.0
Compound_353	C1CC(=O)NC1C(=O)Nc1nnc[nH]1	0.08	0.0
Compound_354	CCC(=Cc1sc2c([n+]1CCCS(=O)(=O)[O-])c1ccccc1cc2)C=c1sc2c(n1C)c1ccccc1cc2	0.49	0.0
Compound_355	CCCCCC(CCC)(O)C	0.78	1.0
Compound_356	COC(=O)NCCC[Si](OC)(OC)OC	0.46	0.0
Compound_357	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCC[N+](CC)(CC)C	0.09	0.0
Compound_358	CC(CCCCCOP(Oc1ccccc1)OCCCCCC(C)C)C	0.97	1.0
Compound_359	OCC1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C(C(C1OC1OCC(C1O)(O)CO)O)O	0.6	1.0
Compound_360	NC(=[NH2+])SCCS(=O)(=O)[O-]	0.24	0.0
Compound_361	BrOCC1OC([O-])C(C(C1O)O)Oc1cccc2c1cccc2	0.73	1.0
Compound_362	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)C(=O)c1ccc(cc1)F	0.02	0.0
Compound_363	CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C	0.34	0.0
Compound_364	OC(=O)C1OC(C(C1C(=O)O)C(=O)O)C(=O)O	0.08	0.0
Compound_365	NNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.77	1.0
Compound_366	CC(c1c(cccc1C(C)C)C(C)C)C	0.96	1.0
Compound_367	OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)C	0.02	0.0
Compound_368	COc1c(CBr)cccc1C(=O)c1ccccc1	0.99	1.0
Compound_369	CC(c1ccco1)N	0.4	0.0
Compound_370	COC(=O)C(CCCCNC(=O)OCc1ccccc1)N	0.04	0.0
Compound_371	CC(=O)OCCCCCCCCCCOC(=O)C	0.86	1.0
Compound_372	CCCCCCCCCCCCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCCCCCCCCCCCC	0.8	1.0
Compound_373	OC(=O)CCCCCCCCCCCCC1C=CCC1	0.34	0.0
Compound_374	NC(=O)Cc1ccc(cc1)OCC1CO1	0.13	0.0
Compound_375	CCCCCCCCC1CC(c2c1cccc2)C	0.82	1.0
Compound_376	CCCCCCCCCC1CC(c2c1cccc2)C	0.82	1.0
Compound_377	O=CN1CCC2=C(C1Cc1ccc(cc1)OC)CCCC2	0.17	0.0
Compound_378	CCC(=O)c1ccccc1F	0.93	1.0
Compound_379	CCCC(CC(=O)OC)OC(=O)C	0.27	0.0
Compound_380	C=CC(C=CC(O)(C)C)(C)C	0.83	1.0
Compound_381	O=C(NC1C(=O)N2C1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)C)Cc1ccccc1	0.01	0.0
Compound_382	CCCCCCCCCCCCCCCCCC(=O)OC1C(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(C1O)CO)OC1(CO)OC(C(C1OC(=O)CCCCCCCCCCCCCCCCC)O)CO	0.29	0.0
Compound_383	COC(=O)C(=CO)C(=O)OC	0.27	0.0
Compound_384	CC(CCCCCCc1ccccc1O)C	0.84	1.0
Compound_385	CN(C(=O)Nc1cccc(c1)OC(C(F)F)(F)F)C	0.39	0.0
Compound_386	CC1=NN(C(=O)C1=CC=C(c1c(C)nn(c1O)c1ccc(cc1)S(=O)(=O)O)C)c1ccc(cc1)S(=O)(=O)O	0.59	1.0
Compound_387	CCC(C(=O)Nc1cccc(c1)C(=O)CC(=O)Nc1ccccc1OC)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.57	1.0
Compound_388	C#CC(OC(=O)C)(CCC=C(C)C)C	0.27	0.0
Compound_389	CC(COC(=O)c1ccc(cc1)C(=O)O)O	0.78	1.0
Compound_390	NNC(=S)S	0.81	1.0
Compound_391	C=CCOC(=O)C=CC	0.99	1.0
Compound_392	CCOC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)C(=O)OCCOC(=O)C)c1ccccc1	0.03	0.0
Compound_393	CN1C[NH+](C=C1)C=C	0.14	0.0
Compound_394	O=C=Nc1cc(ccc1C)n1c(=O)n(c2ccc(c(c2)N=C=O)C)c(=O)n(c1=O)c1ccc(c(c1)N=C=O)C	0.05	0.0
Compound_395	C=Cc1ccccc1C[N+](C)(C)C	0.26	0.0
Compound_396	CN(C1CCCCC1)Cc1ccccc1N(=O)=O	0.25	0.0
Compound_397	OCCN(c1ccc(cc1)N=Nc1sc2c(n1)ccc(c2)N(=O)=O)CCC#N	0.57	1.0
Compound_398	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)CC	0.73	1.0
Compound_399	O=C1CSC(=N1)N(c1ccccc1)c1ccccc1	0.07	0.0
Compound_400	CCOC(=O)C=Cc1ccccc1OC	0.89	1.0
Compound_401	OCC1=CC2OC(=O)C(=C)C2C(CC(=CCC1)C)OC(=O)C(=C)C(CO)O	0.38	0.0
Compound_402	CN(Sc1ccccc1)Sc1ccccc1	0.93	1.0
Compound_403	[O-]C(=O)CC[n+]1c(C=C(C=c2sc3c(n2CCC(=O)[O-])cccc3)C)sc2c1cccc2	0.03	0.0
Compound_404	CC(OC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(OC(=O)C(=C)C)C)(C)C	0.74	1.0
Compound_405	CCCCCCCCCCCCOCCOCCOC(=O)CC(S(=O)(=O)[O-])C(=O)OCCOCCOCCCCCCCCCCCC	0.57	1.0
Compound_406	Oc1ccc(c(c1)C)N=Nc1ccc(cc1)N=Nc1ccc(c(c1)C)O	0.84	1.0
Compound_407	COC(=O)C1N2C(=O)C(C2SC1(C)C)(Br)Br	0.32	0.0
Compound_408	c1csc(c1)P(c1cccs1)c1cccs1	0.99	1.0
Compound_409	ON=C1C2OCC=C3C4C2C2N(C1=O)c1ccccc1C12C(C4)N(C3)CC1	0.01	0.0
Compound_410	CC(=O)C1(C)c2cc3CCCc3cc2C(C1(C)C)C	0.97	1.0
Compound_411	CCCCc1ccccc1O	0.81	1.0
Compound_412	Nc1nc2cccc3c2c([nH]1)ccc3	0.94	1.0
Compound_413	COC(=O)C1=C(O)c2c(S1(=O)=O)cccc2	0.64	1.0
Compound_414	O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1	0.86	1.0
Compound_415	Clc1ccc(cc1)C(Cn1cncc1)O	0.58	1.0
Compound_416	CCC(=CCCC(C#C)(O)C)C	0.13	0.0
Compound_417	COc1cc(ccc1N)S(=O)(=O)CCOS(=O)(=O)O	0.46	0.0
Compound_418	Clc1ccccc1CCSSCCc1ccccc1Cl	0.89	1.0
Compound_419	Clc1cc(N=NC2C(=NN(C2=O)c2cccc(c2)S(=O)(=O)O)C)c(c(c1)S(=O)(=O)O)O	0.57	1.0
Compound_420	N#CCc1ncccc1c1ccccc1	0.76	1.0
Compound_421	CCCCCCCCCCCCCC(=O)OCCO	0.97	1.0
Compound_422	Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_423	CCC(c1ccccc1)(N)C	0.18	0.0
Compound_424	O=C1CCC(N1)C(=O)Nc1ccc2c(c1)cccc2	0.03	0.0
Compound_425	OC(=O)C1=NN(C(=O)C1=CC=Cc1c(cn(c1O)c1ccccc1)C(=O)O)c1ccccc1	0.02	0.0
Compound_426	C=CCn1c(n[nH]c1=S)c1c(O)cccc1O	0.03	0.0
Compound_427	COC(=O)CC(Br)C	0.99	1.0
Compound_428	C=CCCC=C(CCC=C(C)C)C	0.09	0.0
Compound_429	CCCC[Sn](OC(=O)c1ccc(cc1)C(C)(C)C)(OC(=O)c1ccc(cc1)C(C)(C)C)CCCC	0.9	1.0
Compound_430	CCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1NC(=O)Nc1cccc(c1)S(=O)(=O)[O-]	0.34	0.0
Compound_431	CNc1ccc(cc1C1NCCc2c1cccc2)Cl	0.51	1.0
Compound_432	CCCCCCCCC=CCCCCCCCC(=O)NCCCCC(C(=O)O)N	0.07	0.0
Compound_433	ClCC(=O)N1CCCC1C(=O)O	0.05	0.0
Compound_434	CC(N1CCOC(C1)c1cccc(c1)C(F)(F)F)C	0.08	0.0
Compound_435	CC(C(=O)O)NC(=O)C(Br)C	0.09	0.0
Compound_436	Fc1c(F)c(F)c(c(c1F)[Si](Cl)(C)C)F	0.99	1.0
Compound_437	O=C(c1ccccc1C(=O)OC1(C)CCCCC1)OC1(C)CCCCC1	0.88	1.0
Compound_438	ClCCS(=O)c1ccccc1	0.92	1.0
Compound_439	CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)C)COC(=O)C	0.5	0.0
Compound_440	CCCCCCCCCCCC(c1ccccc1)CCl	0.97	1.0
Compound_441	CCCCCCCCCCCCCCCCC=CN(C)C	0.53	1.0
Compound_442	COC(=O)N1CCC(=O)C(C1)C	0.09	0.0
Compound_443	CCC(=O)OC(C(Cl)(Cl)Cl)c1ccccc1	0.98	1.0
Compound_444	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1OC)OC)C(=O)Nc1ccccc1	0.6	1.0
Compound_445	Oc1ccc2c(c1c1nc(nc(n1)c1c(O)ccc3c1cccc3)c1cc3ccc4c5c3c(c1)ccc5ccc4)cccc2	0.88	1.0
Compound_446	Nc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(N)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1	0.87	1.0
Compound_447	CCn1ccc(=CC=Cc2ccc3c([n+]2CC)cccc3)c2c1cccc2	0.15	0.0
Compound_448	CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CC=C2OC(=O)C)C	0.81	1.0
Compound_449	COC(=O)CC(CC(C(=O)OC)(C)C)C	0.85	1.0
Compound_450	CC(CCCCCOC(=O)CCCC(=O)OCCCCCC(C)C)C	0.64	1.0
Compound_451	BrCC(COP(=O)(OCC(CBr)Br)Cl)Br	0.95	1.0
Compound_452	CC(CCCC(C1CCC2C1(C)CCC1C2C=CC2=CC(=O)C3C(C12C)O3)C)C	0.57	1.0
Compound_453	O=C1CCCC2(O1)CCCC2	0.83	1.0
Compound_454	ClCC(COc1cccc2c1cccc2)O	0.96	1.0
Compound_455	CC1CCC(=C(C1)OC(=O)C)C(C)C	0.21	0.0
Compound_456	CCCCC[Sn](CCCCC)(CCCCC)F	0.99	1.0
Compound_457	CCCCCC[Sn](CCCCCC)(CCCCCC)F	0.99	1.0
Compound_458	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)N)CC	0.4	0.0
Compound_459	CC([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C	0.93	1.0
Compound_460	CC(c1ccc(cc1)S(=O)(=O)N)NC(=O)c1noc(c1)C	0.05	0.0
Compound_461	CC(=O)Oc1ccc2c(c1)CC=C1C2CCC2(C1CCC2O)C	0.54	1.0
Compound_462	CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C	0.28	0.0
Compound_463	CCCCCCCCCCCCCCCC=CC1=NCCN1	0.31	0.0
Compound_464	OCC(C(=O)OCC)(C(=O)OCC)CO	0.47	0.0
Compound_465	CCOC(CC(=O)C)OCC	0.83	1.0
Compound_466	CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=N1)CCCCCCCCCCCCCCCCC	0.07	0.0
Compound_467	CN(N=Nc1ccccc1C(=O)O)C	0.46	0.0
Compound_468	Cc1c(NC(=O)CC(=O)C)cccc1Cl	0.94	1.0
Compound_469	OCC12CCC(=O)C=C1CCC1C2CCC2(C1CCC2OC(=O)c1ccccc1)C	0.23	0.0
Compound_470	OCCC#CC=C	0.94	1.0
Compound_471	CCCCCCCC=CC1CC(=O)OC1=O	0.8	1.0
Compound_472	CCCC[Sn](Oc1ccc(cc1)C(c1ccc(cc1)O[Sn](CCCC)(CCCC)CCCC)(C)C)(CCCC)CCCC	0.88	1.0
Compound_473	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(C(c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.12	0.0
Compound_474	COc1cc(OC2OC(COC3OC(C)C(C(C3O)O)O)C(C(C2O)O)O)cc(c1C(=O)C=Cc1ccc(c(c1)O)OC)O	0.72	1.0
Compound_475	CC(=O)OC(c1ccccc1)Cc1ccccc1	0.97	1.0
Compound_476	CCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCC	0.8	1.0
Compound_477	O=Cc1c(OC)cc(c2c1Oc1c(OC2=O)c(C)cc2c1C(O)OC2=O)C	0.49	0.0
Compound_478	CC(CC(=O)OC(C)C)CCC=C(C)C	0.42	0.0
Compound_479	c1ccc(cc1)c1ccc2c(c1)C1=NC2=NC2=NC(=NC3=NC(=NC4=NC(=N1)c1ccc(cc41)c1ccccc1)c1c3cc(cc1)c1ccccc1)c1c2cc(cc1)c1ccccc1	0.16	0.0
Compound_480	[NH3+]Cc1cccc(c1)N(=O)=O	0.86	1.0
Compound_481	CC(C1CCC(C(C1)N)(C)N)C	0.02	0.0
Compound_482	CC1=CCC(CC1)C1(C)CCC(O1)C(O)(C)C	0.2	0.0
Compound_483	ClC1=NC(=NP(N1)(Cl)Cl)Cl	0.68	1.0
Compound_484	CC(C(=O)CC(=O)C(F)(F)F)C	0.76	1.0
Compound_485	CSCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccc(cc1)OS(=O)(=O)O	0.03	0.0
Compound_486	C=COc1ccccc1S(=O)(=O)[O-]	0.25	0.0
Compound_487	O=C1OCC(C1)c1ccc(cc1)Cl	0.87	1.0
Compound_488	CCN1CCCC1=CN(=O)=O	0.08	0.0
Compound_489	O=N(=O)C=C1CCCN1C	0.06	0.0
Compound_490	Oc1ccc(cc1)N1CCCCC1	0.45	0.0
Compound_491	OCCNC(=O)CC(=O)C	0.02	0.0
Compound_492	CCOC=CBr	0.95	1.0
Compound_493	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.96	1.0
Compound_494	N#CC(CNc1ccc(c2c1C(=O)c1ccccc1C2=O)O)C	0.39	0.0
Compound_495	Nc1ccc2c(c1)c(cc(c2N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O	0.97	1.0
Compound_496	CCCc1ccc(cn1)CC	0.61	1.0
Compound_497	Cc1ccc(cc1)CSSCc1ccc(cc1)C	0.96	1.0
Compound_498	CC1CCOC(C1)CC(=O)C	0.93	1.0
Compound_499	CNc1ccc(cc1N(=O)=O)C(F)(F)F	0.98	1.0
Compound_500	CCCC(=O)NCC(=O)O	0.03	0.0
Compound_501	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.99	1.0
Compound_502	CCCCCCC(CC=CCCCCCCCC(=O)OCCOC(=O)CCCCCCCC=CCC(CCCCCC)O)O	0.33	0.0
Compound_503	CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)(CO)CO)O	0.27	0.0
Compound_504	N#CCCN(c1ccc(c(c1)C)N=Nc1sc2c(n1)cc(c(c2)Cl)Cl)CC	0.27	0.0
Compound_505	C=CN1CCCN(C1=O)C=C	0.02	0.0
Compound_506	CC(=CCOCC=C(CCC=C(C)C)C)CCC=C(C)C	0.5	0.0
Compound_507	N#CC1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C	0.91	1.0
Compound_508	OC1CC(=C(C(C1)(C)C)C#CC(O)C)C	0.07	0.0
Compound_509	c1ccc(cc1)C1Cc2c(N1)cccc2	0.39	0.0
Compound_510	COc1c(C(=O)C=Cc2ccc(cc2)OC)c(OCCN(C)C)c(c2c1cco2)OC	0.55	1.0
Compound_511	C1=COC2(CC1)CC1CC2C2C1CCC2	0.91	1.0
Compound_512	CCOC(=O)C=CSC=CC(=O)OCC	0.62	1.0
Compound_513	c1ccc(cc1)C(c1ccccc1)CCNc1ccncc1	0.09	0.0
Compound_514	Clc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2ccccc2S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)N(c1ccccc1)CS(=O)(=O)[O-]	0.98	1.0
Compound_515	CC(OC(=O)CC(=O)C)COC(=O)C=C	0.69	1.0
Compound_516	CCC(C(=O)OOC(c1ccccc1)(C)C)(CCC(C)C)C	0.71	1.0
Compound_517	OC(=O)CC1CC(=O)OC1(C)C	0.09	0.0
Compound_518	Nc1ccc2c(c1)c1ccc3c4c1c(C2=O)ccc4c1c2c3ccc3c2c(cc1)C(=O)c1c3cccc1	0.98	1.0
Compound_519	OC(=O)C1CCC(=O)N1S(=O)(=O)c1cccc2c1cccc2	0.13	0.0
Compound_520	[O-]C(=O)C(C1=CCC=CC1)NC(=CC(=O)OC)C	0.03	0.0
Compound_521	O=C1OCCC1I	0.92	1.0
Compound_522	CCCCCCCCCCCCCCCS(=O)(=O)O	0.29	0.0
Compound_523	CCCCC(C(=O)O[Sn](OC(=O)C(CCCC)CC)(CCCCCCCC)CCCCCCCC)CC	0.94	1.0
Compound_524	SCC(C(=O)O)NC(=O)N	0.09	0.0
Compound_525	CCCCCCCCCCCCN=Cc1ccccc1	0.77	1.0
Compound_526	COc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(OC)nc(n2)NCC(O)C)nc(n1)NCC(O)C	0.41	0.0
Compound_527	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CO	0.49	0.0
Compound_528	COc1ccc(cc1O)C1CC2CC1C(C2C)(C)C	0.97	1.0
Compound_529	COC(=O)CS(=O)(=O)c1ccccc1C(=O)OC	0.63	1.0
Compound_530	COC(=O)C1(OC)CS(=O)(=O)c2c1cccc2	0.68	1.0
Compound_531	COC(=O)C1(O)CSc2c1cc(OC)c(c2)OC	0.73	1.0
Compound_532	COC(=O)C1(O)CSc2c1cc(cc2)N(=O)=O	0.67	1.0
Compound_533	Brc1c(OCC=C)ccc(c1Br)Br	0.97	1.0
Compound_534	O=CN1CCC23C(C1Cc1c3cc(cc1)OC)CCCC2	0.09	0.0
Compound_535	[O-]S(=O)(=O)c1ccccc1N=C1C=CC(=C(c2ccc(cc2)Nc2ccccc2S(=O)(=O)[O-])c2ccc(cc2)Nc2ccccc2S(=O)(=O)[O-])C=C1	0.51	1.0
Compound_536	CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(CO)O)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	0.43	0.0
Compound_537	CCCCCCCCCCCCCCCCCC(=O)NCCN1CCN=C1CCCCCCCCCCCCCCCCC	0.12	0.0
Compound_538	OCC1CCC(CC1)C(C)(C)C	0.54	1.0
Compound_539	COC(=O)CCSSSCCC(=O)OC	0.57	1.0
Compound_540	OC1Cc2c(OC1c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)cc(cc2OCc1ccccc1)OCc1ccccc1	0.84	1.0
Compound_541	CCOC(=O)C1(C)OC21CCCCC2	0.88	1.0
Compound_542	[O-]S(=O)[N+](C)(C)C	0.63	1.0
Compound_543	CC(=O)OC(C(Cl)(Cl)Cl)c1ccc(c(c1)Cl)Cl	0.95	1.0
Compound_544	OCC12CCCc3c2c(c2c1cccc2)ccc3	0.29	0.0
Compound_545	NC(C1=CCC=CC1)C(=O)O	0.04	0.0
Compound_546	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC	0.08	0.0
Compound_547	[S-]C(=S)NNC(=S)NC	0.46	0.0
Compound_548	O=C1NC2C(N1Cl)(Cl)N(C(=O)N2Cl)Cl	0.1	0.0
Compound_549	CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(CCO)CCO	0.4	0.0
Compound_550	CCCCCCCCC(C(=O)OCC)C(=O)C	0.48	0.0
Compound_551	CCCCCCCC(C(=O)O)C	0.96	1.0
Compound_552	O=C1C(CCCC1C1=CCCCC1)C1=CCCCC1	0.98	1.0
Compound_553	OCC(CC(C)C)O	0.68	1.0
Compound_554	COc1ccc(cc1N=Nc1c(C)nn(c1N)c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O	0.45	0.0
Compound_555	CCC(NC=O)(C)C	0.55	1.0
Compound_556	COC1Cc2c(OC1c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)cc(cc2OCc1ccccc1)OCc1ccccc1	0.91	1.0
Compound_557	CC1SSC(S1)C	0.86	1.0
Compound_558	OC(=O)CCC1OOC23C(C1(CC2)C(=O)C)(C)CCC1C3CCC2=CC(=O)CCC12C	0.24	0.0
Compound_559	CCCCCCCC(=O)NCC(O)C	0.19	0.0
Compound_560	CCCCCCCCCC(=O)NCC(O)C	0.19	0.0
Compound_561	CCC(=O)OC1(CCC2C1(C)CC(ON(=O)=O)C1C2CCC2=CC(=O)C=CC12C)C(=O)C	0.65	1.0
Compound_562	Cc1cc(ccc1OCCOCC[N+](Cc1ccccc1)(C)C)C(CC(C)(C)C)(C)C	0.06	0.0
Compound_563	CCCC[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)CCCC	0.93	1.0
Compound_564	N#CCCN(c1ccc(cc1)N=Nc1sc2c(n1)cc(c(c2)Cl)Cl)CC	0.43	0.0
Compound_565	ON=CC=Cc1ccccc1	0.61	1.0
Compound_566	CC[NH+](CCOC(=O)C(Cc1ccc2c(c1)cccc2)Cc1ccco1)CC	0.22	0.0
Compound_567	CCNCCC(=O)OCC	0.83	1.0
Compound_568	ClC1(Cl)CC21C1CCC(C2(C)C)C1	0.99	1.0
Compound_569	C(c1cnc[nH]1)C1NC(=O)OC1=O	0.01	0.0
Compound_570	CCCC(=O)OC1(CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)CO	0.42	0.0
Compound_571	CC1CCc2c1c(O)ccc2	0.84	1.0
Compound_572	[O-]C(=O)C(C(C(=O)OCCN(CCOC(=O)C(C(C(=O)O)O)O)CCOC(=O)C(C(C(=O)[O-])O)O)O)O	0.06	0.0
Compound_573	c1ccc(cc1)CC[n+]1ccccc1	0.45	0.0
Compound_574	CCCCOc1ccc(cc1)C[N+]1(C)C2CCC1CC(C2)OC(=O)C(c1ccccc1)CO	0.02	0.0
Compound_575	CNS(=O)(=O)c1ccc(c(c1)N=Nc1c(O)ccc2c1c(ccc2)NC(=O)C)O	0.16	0.0
Compound_576	CCOC(=O)C1(CC(=O)C)OC(=O)C(=C1C(=O)C)O	0.3	0.0
Compound_577	OCC1(CC1)c1ccccc1	0.32	0.0
Compound_578	O=C(c1ccc(c(c1)O)O)c1ccccn1	0.85	1.0
Compound_579	CCOC(=O)c1ccc(cc1)N=NC1C(=NN(C1=O)c1ccccc1)C(=O)N	0.04	0.0
Compound_580	O=c1[nH]c2c(o1)cc(c(c2)S(=O)(=O)C)N(=O)=O	0.74	1.0
Compound_581	O=C1CCCCCCCCCCC1Br	0.97	1.0
Compound_582	ClCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_583	O=S(=O)(C(Br)(Br)Br)c1nc2c(s1)cccc2	0.99	1.0
Compound_584	CC(=O)OC1C(OC(=O)C)C(OC1n1c(Br)nc2c1ncnc2N)COC(=O)C	0.06	0.0
Compound_585	CCC(c1c(O)cccc1C(CC)C)C	0.91	1.0
Compound_586	CCCC[Sn](SC#N)(CCCC)CCCC	0.88	1.0
Compound_587	CCOC(=O)C1C(=CC(=O)CC1(C)C)C	0.34	0.0
Compound_588	COc1cc(N=Nc2c(cc3c(c2O)c(NC(=O)c2ccccc2)cc(c3)S(=O)(=O)O)S(=O)(=O)O)c(cc1N=Nc1c(O)c2c(NC(=O)c3ccc(cc3)S(=O)(=O)C)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)OC	0.77	1.0
Compound_589	O=C(OC(C)(C)C)NC(C(=O)O)Cc1ncn(c1)C(=O)OC(C)(C)C	0.01	0.0
Compound_590	CCCCCCCCCc1ccc(cc1)OP(Oc1ccc(cc1C(C)(C)C)C(c1ccc(c(c1)C(C)(C)C)O)(C)C)Oc1ccc(cc1)CCCCCCCCC	0.99	1.0
Compound_591	OCC1OC(OCC2OC(OC3CCC4(C(C3)CCC3C4CCC4(C3(O)CCC4C3=CC(=O)OC3)C)C)C(C(C2O)O)O)C(C(C1O)O)O	0.16	0.0
Compound_592	OCC[N+](CCO)(CCO)CC	0.54	1.0
Compound_593	N#N=NC(N=N#N)[SiH2]c1ccccc1	0.93	1.0
Compound_594	CCC=CC=CCCCCCCCCOC(=O)C	0.97	1.0
Compound_595	CCCCCCC(C1C2=C(CC(CC3=C(C1O)C(=O)OC3=O)C(C1CC=CC(=O)O1)O)C(=O)OC2=O)O	0.5	0.0
Compound_596	CNS(=O)(=O)c1ccc(c(c1)N=NC(C(=O)Nc1ccccc1)C(=O)C)O	0.17	0.0
Compound_597	CC1CC(=C(C1=O)O)C	0.35	0.0
Compound_598	CCCC[Sn](OC(=O)C=C)(OC(=O)C=C)CCCC	0.83	1.0
Compound_599	CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC[N+](C)(C)C	0.89	1.0
Compound_600	CC(OC(=O)C=CC(=O)O)COC(=O)C=C	0.8	1.0
Compound_601	CCCC[Sn](OC(=O)C(C(C(=O)O[Sn](CCCC)(CCCC)CCCC)Br)Br)(CCCC)CCCC	0.94	1.0
Compound_602	CCCCC(CNC(=O)c1ccc(cc1)N=Nc1c(O)n(C)c(=O)c(c1C)C#N)CC	0.01	0.0
Compound_603	CCOCC(=O)P(=O)(OCC)OCC	0.93	1.0
Compound_604	ON=C(C(=O)N(C)C)Cl	0.16	0.0
Compound_605	Cc1cc(ccc1N)C(c1ccc(cc1)Nc1ccccc1S(=O)(=O)[O-])(c1ccc(cc1)Nc1ccccc1)O	0.77	1.0
Compound_606	ClC(c1ccccc1)CC(Cl)(Cl)Cl	0.98	1.0
Compound_607	COc1c(O)cccc1C1CC2C(C1(C)CC2)(C)C	0.81	1.0
Compound_608	CCCCC(COP(=O)(OP(=O)(OCC(CCCC)CC)O)O)CC	0.71	1.0
Compound_609	CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(CO)O)O)O)O	0.64	1.0
Compound_610	CCC(C#CCl)(C=C)O	0.84	1.0
Compound_611	Cc1ccc(cc1)N1N=C(C(C1=O)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC1C(=NN(C1=O)c1ccccc1)C)C	0.55	1.0
Compound_612	BrC1=CC(=N)c2c(C1=O)c(N)cc(c2O)Br	0.38	0.0
Compound_613	CCCC(=O)OC1(CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)COC(=O)C	0.42	0.0
Compound_614	OC(=O)C(NC(=O)OC(C)(C)C)COCc1ccccc1	0.03	0.0
Compound_615	CCSc1ccc(c(c1)C(=O)NCC1CCCN1CC)OC	0.05	0.0
Compound_616	COC1C(NC(=O)N1CO)OC	0.07	0.0
Compound_617	C[N+]1(C)CCOCC1	0.07	0.0
Compound_618	CC(=CC(=O)O)C1CCCCC1	0.46	0.0
Compound_619	N#CC(=CN1CCOCC1)C(=O)N	0.01	0.0
Compound_620	CCCCCCCCCCCC(=O)OCC[N+](C)(C)C	0.3	0.0
Compound_621	CC(C(C(=O)C)C)C(=O)C	0.96	1.0
Compound_622	CCn1c2cc(Cl)c(cc2n(c1=CC=CC1[NH+](CCOC(=O)C)c2c(N1CC)cc(c(c2)Cl)Cl)CCOC(=O)C)Cl	0.02	0.0
Compound_623	Clc1ccccc1Cn1cccc1	0.82	1.0
Compound_624	[O-]S(=O)CNCS(=O)[O-]	0.2	0.0
Compound_625	Clc1ccc(cc1)Nc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)Cl)nc(n2)Nc2ccc(cc2)Cl)nc(n1)Nc1ccc(cc1)Cl	0.98	1.0
Compound_626	COc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)Cl	0.88	1.0
Compound_627	OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CO	0.44	0.0
Compound_628	OCCC(CCC(CC)(CC)O)C	0.67	1.0
Compound_629	O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C(=O)OC2=O	0.03	0.0
Compound_630	COc1cc(OC)ccc1CN	0.19	0.0
Compound_631	CN1c2ccc3c(c2C(C1=CC=CC=CC=CC1=[N+](C)c2c(C1(C)C)c1ccccc1cc2)(C)C)cccc3	0.16	0.0
Compound_632	CN(c1ccc(cc1)C(=C1C=C(C)C(=O)C(=C1)C(=O)O)c1cc(C)c(c(c1)C(=O)O)O)C	0.87	1.0
Compound_633	CCCCCCC(OC(=O)C)C=C	0.98	1.0
Compound_634	CC(S(=O)(=O)[O-])N(C(S(=O)(=O)[O-])C)C(S(=O)(=O)[O-])C	0.42	0.0
Compound_635	CC(CC(C(=O)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccccc1)C	0.02	0.0
Compound_636	OC12CCCc3c2c(c2c1cccc2)ccc3	0.69	1.0
Compound_637	CC(CCCCCCCCCCOP(=O)(OCCCCCCCCCCC(C)C)O)C	0.85	1.0
Compound_638	CCN(c1c(I)c(NC(=O)CCS(=O)(=O)CCC(=O)Nc2c(I)c(N(C(=O)C)CC)c(c(c2I)C(=O)O)I)c(c(c1I)C(=O)O)I)C(=O)C	0.03	0.0
Compound_639	OCC1OC(C(C1O)O)n1ccc(cc1=O)O	0.02	0.0
Compound_640	NC(=O)C(c1ccccc1)N1CCCC1	0.05	0.0
Compound_641	CCCCC(C(=O)C(C(CCCC)CC)O)CC	0.63	1.0
Compound_642	CCCCCC=CCC=CCCCCCCCC(=O)OC1C(O)C(OC1(CO)OC1OC(CO)C(C(C1O)O)O)CO	0.64	1.0
Compound_643	Oc1ccc2c(c1)oc1c2cccc1	0.99	1.0
Compound_644	CCCCCCCCCCCCOC(=O)C(SC(C(=O)OCCCCCCCCCCCC)C)C	0.87	1.0
Compound_645	CC1CN1CC(CO)O	0.04	0.0
Compound_646	CC(=C)c1cccs1	0.99	1.0
Compound_647	COC(=O)C1(C)CCCC1=O	0.64	1.0
Compound_648	CCCCCCCCCCCCCCCCC(CC#N)O	0.85	1.0
Compound_649	CCOC(=O)C(SSC)C	0.91	1.0
Compound_650	CSC(=O)CC(C)C	0.87	1.0
Compound_651	CC1CCc2c1nccn2	0.52	1.0
Compound_652	CCCCCCCC[Sn](SCC(=O)OCC(CCCC)CC)(SCC(=O)OCC(CCCC)CC)SCC(=O)OCC(CCCC)CC	0.95	1.0
Compound_653	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cnn1c1ccccc1)CC	0.08	0.0
Compound_654	O=C1CCCC2(C1O2)C	0.98	1.0
Compound_655	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c(C)cc(c1)C)CC	0.59	1.0
Compound_656	CCCCCCCCCCCCCCCCCCOC(=O)C(SC(C(=O)OCCCCCCCCCCCCCCCCCC)C)C	0.87	1.0
Compound_657	CCOC(=O)C=Cc1sc(=C2SC(=S)N(C2=O)CC(=O)O)n(c1C)C	0.01	0.0
Compound_658	N#CNC(=NC)NC	0.2	0.0
Compound_659	O=c1[nH]c(c([nH]1)c1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-]	0.5	0.0
Compound_660	CCCC[Sn](SCC(=O)OCC(CCCC)CC)(SCC(=O)OCC(CCCC)CC)SCC(=O)OCC(CCCC)CC	0.95	1.0
Compound_661	Nc1ccc(nc1)Nc1ccccc1	0.88	1.0
Compound_662	Nc1ccc(cn1)N	0.69	1.0
Compound_663	OCC(OC(=O)CC)CO	0.83	1.0
Compound_664	ClC(=CCCl)C=O	0.9	1.0
Compound_665	O=c1c2cccc3c2c(c2n1c1ccccc1n2)ccc3	0.05	0.0
Compound_666	CO[Si](CCCNCCNC(=O)N)(OC)OC	0.05	0.0
Compound_667	CC(CCc1ccc(cc1)Oc1ccccc1N)C	0.67	1.0
Compound_668	CO[Si](CCCNC(=O)N)(OC)OC	0.06	0.0
Compound_669	CCCCCCCCCCCCC(COC(=O)CCCCCCCCCCC)CCCCCCCCCC	0.9	1.0
Compound_670	CCCCCCCCCCCCCCCCCC[N+](CCC[Si](OC)(OC)OC)(C)C	0.59	1.0
Compound_671	OCC(C(CCC=C(C)C)C)C	0.22	0.0
Compound_672	O=N(=O)c1ccc(cc1C)OCc1ccccc1	0.96	1.0
Compound_673	C1CC=CC(=COCc2ccccc2)C1	0.9	1.0
Compound_674	CCO[Si](OCC)(OCC)CCCNC(=O)N	0.25	0.0
Compound_675	OC(=O)c1cnc2c(c1O)cccc2C(F)(F)F	0.7	1.0
Compound_676	OC(=O)c1sccc1C	0.33	0.0
Compound_677	CCn1c2cc3nc4ccccc4n(c3cc2nc2c1cccc2)CC	0.1	0.0
Compound_678	COC(=O)c1ccc(cc1C(=O)O)C(c1cccc(c1)N)O	0.18	0.0
Compound_679	COC(=O)C(Oc1ccc(cc1Cl)Cl)C	0.97	1.0
Compound_680	Oc1ccc2c(c1N=Nc1ccccc1N(=O)=O)ccc(c2)S(=O)(=O)O	0.99	1.0
Compound_681	CCCC[Sn](=O)S	0.47	0.0
Compound_682	Cc1c(Sc2c(C)c(cc(c2O)C(C)(C)C)C(C)(C)C)c(O)c(cc1C(C)(C)C)C(C)(C)C	0.9	1.0
Compound_683	O=COC1CCC2(C(=CCC3C2CCC2(C3CCC2(O)C(=O)C)C)C1)C	0.18	0.0
Compound_684	OC(=O)CCC(=O)OCCOC(=O)C(=C)C	0.22	0.0
Compound_685	OCC(C(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)NC(=O)OCc1ccc(cc1)OC	0.18	0.0
Compound_686	Oc1ccc2c(c1)n[nH]c2	0.7	1.0
Compound_687	CCN(CCNc1ccc(c2c1c(=O)c1c(o2)cccc1)OC)CC	0.05	0.0
Compound_688	Nc1ccc(c(c1)N)N=Nc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_689	OC(=O)C(c1cccc(c1O)C(=O)c1ccccc1)C	0.14	0.0
Compound_690	C[NH+](C1CCSSS1)C	0.34	0.0
Compound_691	CN1CCN2C(C1)c1ccccc1Oc1c2cc(C)cc1	0.01	0.0
Compound_692	Clc1cccc(c1Cl)[Si](Cl)(Cl)Cl	0.97	1.0
Compound_693	CCCCCCCCCCCCCCC(C(=O)O)C	0.96	1.0
Compound_694	O=N(=O)c1ccc(cc1)N=Nc1ccc(cc1)NCS(=O)(=O)[O-]	0.99	1.0
Compound_695	CCOC(C1CCC(=CC1)C)(C)C	0.61	1.0
Compound_696	CCCCCCCCCCc1ccccc1O	0.14	0.0
Compound_697	Cc1cccc(c1S(=O)(=O)O)S(=O)(=O)O	0.37	0.0
Compound_698	CC(=O)OCC1=C(C(=O)[O-])N2C(SC1)C(C2=O)NC(=O)Cn1cnnn1	0.01	0.0
Compound_699	CC1OCCN(C1)CCN=C=NC1CCCCC1	0.05	0.0
Compound_700	NC1C(O)C2(C(C1CC2)(C)C)C	0.01	0.0
Compound_701	COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])c(cc1Nc1nc(Cl)nc(n1)N(c1ccccc1)CS(=O)(=O)[O-])C	0.98	1.0
Compound_702	NOC(c1ccccc1)(c1ccccc1)c1ccccc1	0.89	1.0
Compound_703	OCC(C(C(CNc1ccc(c(c1N=Nc1ccccc1)C)C)O)O)O	0.01	0.0
Compound_704	Clc1ccc(cc1)C1(OOC(C)(C)C)OC(=O)c2c1cccc2	0.87	1.0
Compound_705	NC(C(SSC(C(C(=O)O)N)(C)C)(C)C)C(=O)O	0.02	0.0
Compound_706	C(COB1OCCCO1)COB1OCCCO1	0.96	1.0
Compound_707	CCN1CCC(C1)O	0.08	0.0
Compound_708	CCOC(=O)C1CCCCN1C	0.3	0.0
Compound_709	Clc1cc2c(c(c1Cl)Cl)C(=O)c1c3c2ccc2c3c(cc1)c1c3c2ccc2c3c(cc1)c1c(C2=O)cccc1	0.99	1.0
Compound_710	CCC(N(C)C)N	0.04	0.0
Compound_711	CCn1c(=O)oc2c1cccc2	0.47	0.0
Compound_712	O=C(c1ccccc1C(=O)O)c1ccccc1C(=O)O	0.28	0.0
Compound_713	N#CCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCOC(=O)c1ccccc1	0.61	1.0
Compound_714	CSCCCCC(=O)N(OS(=O)(=O)O)SC1OC(CO)C(C(C1O)O)O	0.04	0.0
Compound_715	CC1CC(C)NC(C1)C	0.03	0.0
Compound_716	O=C1c2c(cccc2C(=O)c2c1cccc2Nc1ccccc1N(=O)=O)Nc1ccccc1N(=O)=O	0.8	1.0
Compound_717	CCCCCCCCOC(=O)CCS[Sn](SCCC(=O)O[Sn](OCCCCCCCC)(CCCC)CCCC)(CCCC)CCCC	0.92	1.0
Compound_718	CCOC(=O)C(=CC)P(=O)(OCC)OCC	0.88	1.0
Compound_719	Nc1nc(=O)c2c([nH]1)NCCN2	0.04	0.0
Compound_720	COc1ccc(cc1)CC1N(CCC(=C1C)C)Cc1ccccc1	0.03	0.0
Compound_721	CCCCC(=O)OC1(CCC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F)C(=O)CO	0.51	1.0
Compound_722	CC(=O)OC(c1ccccc1)C1CCCC[NH2+]1	0.01	0.0
Compound_723	CCN(c1ccc(cc1)N=Nc1[nH]cnn1)CC	0.22	0.0
Compound_724	C=Cc1ccccc1S(=O)(=O)O	0.31	0.0
Compound_725	Clc1ccc(cc1)Oc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)Oc1ccc(cc1)Cl	0.87	1.0
Compound_726	Cc1ccccc1O[Si](Oc1ccccc1C)(Oc1ccccc1C)Oc1ccccc1C	0.99	1.0
Compound_727	CCCC[Sn](OC(=O)C(CCCC)CC)(OC(=O)C(CCCC)CC)OC(=O)C(CCCC)CC	0.97	1.0
Compound_728	CCOC(=O)c1cnc2c(c1O)cccc2C(F)(F)F	0.84	1.0
Compound_729	C=CC1=NC(CC(O1)C)(C)C	0.63	1.0
Compound_730	CCCCCCCCCCCCCCCCCCCCCCN(=O)(C)C	0.77	1.0
Compound_731	CC(=O)SC1=C(C)OCC1	0.54	1.0
Compound_732	CCCCC(COC(=O)NCCCCCCN=C=O)CC	0.34	0.0
Compound_733	CCCCCCCCCCCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12	0.6	1.0
Compound_734	C=CC[Sn](CCCC)(CCCC)CCCC	0.92	1.0
Compound_735	Clc1cccc(c1)N1N=C(C(C1=O)N=Nc1cc(ccc1O)S(=O)(=O)C)C	0.3	0.0
Compound_736	COc1ccc(cc1)C(=O)OCC(C)C	0.9	1.0
Compound_737	COc1ccc(cc1)C(=O)OCCC(C)C	0.93	1.0
Compound_738	Brc1cc(c(c(c1Br)Br)Br)c1c(Br)c(Br)c(c(c1Br)Br)Br	1.0	1.0
Compound_739	CC1SC(=C(C1=O)O)C	0.72	1.0
Compound_740	NN1CCS(=O)(=O)CC1C	0.13	0.0
Compound_741	CCOc1ccc2c(c1)ccc([n+]2C)C=Cc1cccc(c1)N(=O)=O	0.67	1.0
Compound_742	COc1ccccc1OC(=O)c1ccccc1OC(=O)c1cccnc1	0.38	0.0
Compound_743	CCCC[Sn](OC(=O)CCCCCCCC)(OC(=O)CCCCCCCC)CCCC	0.96	1.0
Compound_744	COc1cc(c(cc1/N=N/c1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-]	0.96	1.0
Compound_745	Oc1ccccc1CCC(c1ccccc1O)c1ccccc1O	0.98	1.0
Compound_746	CCCCCCCC(CCCC(=O)OCC(CO)O)O	0.48	0.0
Compound_747	CCCCCCCCCC(C(C(Br)(Br)Br)(Br)Br)Br	1.0	1.0
Compound_748	N#CC1CCc2c1cccc2	0.95	1.0
Compound_749	BrC(C(=O)Br)C(C)C	1.0	1.0
Compound_750	CCCCOC(=O)C=CC(=O)OCCO	0.73	1.0
Compound_751	Cl[SiH]([Si](Cl)(Cl)Cl)Cl	0.99	1.0
Compound_752	CC(C#C)Cl	0.96	1.0
Compound_753	CCC=C1OC(=O)C=C1	0.95	1.0
Compound_754	CCOC(=O)OC1CCC2(C(C1)CC(=O)C1C2CC(=O)C2(C1CCC2C(CCC(=O)OC)C)C)C	0.5	0.0
Compound_755	CCCCCCC(CC)(O)C	0.78	1.0
Compound_756	Cc1nn2c(c1)[nH]c1c2cccc1	0.34	0.0
Compound_757	Clc1cccc(n1)SCCN1CCOCC1	0.04	0.0
Compound_758	N#CC(=CN1C(C)Cc2c1cccc2)C(=O)OC	0.18	0.0
Compound_759	CC1=CCC(CC1)C1(C)CCC(C(O1)(C)C)O	0.38	0.0
Compound_760	SCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CS)O)(C)C)O	0.41	0.0
Compound_761	CCCCCCCCCC(CCCC)O	0.91	1.0
Compound_762	CCCCCCCCCCCC(CCCC)O	0.93	1.0
Compound_763	COC(=O)C1OC(Br)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.74	1.0
Compound_764	COc1ccc2c(c1)c(CC(=O)Cl)c(n2C(=O)c1ccc(cc1)Cl)C	0.8	1.0
Compound_765	COc1ccc(c(c1OC)CO)C(C1N(C)CCc2c1c(OC)c1c(c2)OCO1)O	0.08	0.0
Compound_766	Oc1ncc(c(n1)O)C(=O)O	0.18	0.0
Compound_767	CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C(=CC12C)Cl)F)F	0.24	0.0
Compound_768	c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)Cc1cccc2c1cccc2	0.95	1.0
Compound_769	CCOC(=O)C1OC1(C)CCCC(CCC=C(C)C)C	0.69	1.0
Compound_770	OCC(C(C(C(C=O)O)O)O)S	0.14	0.0
Compound_771	CCCCCCC(OC(=O)CCl)C	0.95	1.0
Compound_772	CCCCCCCCCCCCS(=O)CCO	0.86	1.0
Compound_773	CCOC(=O)C1CC1C=O	0.9	1.0
Compound_774	O=C1C=CC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)C)C)C	0.14	0.0
Compound_775	CCC(=O)OC1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)C(=O)C	0.32	0.0
Compound_776	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC=CCCCCC	0.88	1.0
Compound_777	CCCCCCC(NCCO)C	0.85	1.0
Compound_778	NCCCCN(C(=N)N)CC=C(C)C	0.06	0.0
Compound_779	ClC(CCl)COC(=O)C=C	0.91	1.0
Compound_780	COc1ccc2c(c1)[nH]nn2	0.76	1.0
Compound_781	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(C)C	0.69	1.0
Compound_782	CCOc1nc(OCC2OC2)nc(n1)OCC1OC1	0.12	0.0
Compound_783	CCCCCCCCCCCCCCCCCC(O)C	0.92	1.0
Compound_784	CCCCCCCCCCCCCCCC(=O)OC1C(OC(=O)CCCCCCCCCCCCCCC)C(OC(C1OC(=O)CCCCCCCCCCCCCCC)CO)OC1(CO)OC(C(C1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)CO	0.31	0.0
Compound_785	CCCCCCCCCCCCCC(=O)OC1C(OC(=O)CCCCCCCCCCCCC)C(OC(C1O)CO)OC1(CO)OC(C(C1OC(=O)CCCCCCCCCCCCC)O)CO	0.29	0.0
Compound_786	BrC1(Br)CCCCCCC1(Br)Br	0.99	1.0
Compound_787	COCCOCCOCCOCCOCCOCCOCCOCCOC	0.92	1.0
Compound_788	Oc1ccc(cc1)N=Nc1ccc(c(c1)C)N=Nc1ccc(cc1)OCCOS(=O)(=O)[O-]	0.94	1.0
Compound_789	O=C(Nc1c(F)c(F)c(c(c1F)F)F)Nc1c(F)c(F)c(c(c1F)F)F	0.62	1.0
Compound_790	OCC1OC(Oc2cc(OC3OC(C)C(C(C3O)O)O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)C(C(C1O)O)O	0.44	0.0
Compound_791	COc1cccc(c1)C(C(=O)O)O	0.33	0.0
Compound_792	CCC(c1cccc(c1N)C(CC)C)C	0.83	1.0
Compound_793	CCCCN1C(=O)C(=CC=Cc2c(C)c(C#N)c(=O)n(c2O)CCCC)C(=C(C1=O)C#N)C	0.11	0.0
Compound_794	COC(=O)CCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCc1ccccc1	0.31	0.0
Compound_795	CC(C(c1ccccc1)(O)C)N	0.03	0.0
Compound_796	CCN=C=NCCC[N+](C)(C)C	0.08	0.0
Compound_797	NCCNCCC#N	0.03	0.0
Compound_798	CN([Si](c1ccccc1)(N(C)C)Cl)C	0.97	1.0
Compound_799	OCC1OC(C(C1O)O)n1c(=S)[nH]c2c1nc(N)[nH]c2=O	0.01	0.0
Compound_800	CN(Cc1cccs1)C	0.37	0.0
Compound_801	CCCCN(c1ccc(cc1)N=Nc1sc2c([n+]1C)ccc(c2)OC)CCC#N	0.12	0.0
Compound_802	OC(=O)C(c1cccs1)N	0.02	0.0
Compound_803	O=C=Nc1c(cccc1Cc1ccccc1N=C=O)Cc1ccccc1N=C=O	0.28	0.0
Compound_804	CCO[Si](OCC)(OCC)CCCOC(=O)C(=C)C	0.73	1.0
Compound_805	Clc1cc(c(c(c1Cl)Cl)Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_806	OCCOc1cc(OCCO)cc2c1c(=O)c(c(o2)C)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O	0.37	0.0
Compound_807	CCOC(=O)C(C(=O)C)CCN(CC)CC	0.38	0.0
Compound_808	OC(=O)CCC(C(=O)Nc1ccc(cc1)N(=O)=O)N	0.07	0.0
Compound_809	CC(=O)NCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl	0.15	0.0
Compound_810	CCOC(=O)C1C(CC(=O)C=C1C)C(C)C	0.35	0.0
Compound_811	CCCNCCCCNCCC	0.96	1.0
Compound_812	CCCC(CC(=O)OC)O	0.36	0.0
Compound_813	C=CS(=O)c1ccccc1	0.9	1.0
Compound_814	O=C(C(C)(C)C)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_815	CCOC(=O)C1SCCS1	0.98	1.0
Compound_816	OCCCOc1ccc(cc1)C(c1ccc(cc1)OCCCO)(C)C	0.41	0.0
Compound_817	Clc1ccc(cc1)C=C1OC(=O)c2c1cccc2	0.94	1.0
Compound_818	CCCCc1cc2ccccc2c(c1CCCC)S(=O)(=O)O	0.72	1.0
Compound_819	O=C(OC(C)(C)C)NC(C(=O)O)CSSC(C)(C)C	0.09	0.0
Compound_820	N#CC(=CNc1ccccc1)Cc1ccc(c(c1)OC)OC	0.57	1.0
Compound_821	CCC1(C)CO1	0.89	1.0
Compound_822	O=C(OCc1ccccc1)NCCCCC(C(=O)Oc1ccc(cc1)N(=O)=O)NC(=O)OCc1ccccc1	0.56	1.0
Compound_823	CCCC(OC(=O)C)CC(=O)OCC	0.27	0.0
Compound_824	COC(C(F)(F)F)(c1ccccc1)C(=O)O	0.61	1.0
Compound_825	CCSC(C(=O)OCC)SCC	0.98	1.0
Compound_826	CCOC(=O)C1SCCCS1	0.97	1.0
Compound_827	O=C(c1ccccc1)NC(c1ccccc1)CCN1CCCCC1	0.01	0.0
Compound_828	CC12OC(CN2CCO1)C	0.12	0.0
Compound_829	O=Cc1ccc(cc1)C=CC(=O)O	0.64	1.0
Compound_830	CCC(=Cc1oc2c([n+]1CCCCS(=O)(=O)[O-])cc(cc2)c1ccccc1)C=c1oc2c(n1CCCCS(=O)(=O)[O-])cc(cc2)c1ccccc1	0.24	0.0
Compound_831	O=COC1CC2(C(C1C1=CC(=O)OC1)(C)CCC1C2CCC2C1(C)CCC(C2)OC1OC(C)C2C(C1)OC(O2)(C)C)O	0.16	0.0
Compound_832	CCOCCN(c1ccc(cc1)C=CC1=[N+](C)c2c(C1(C)C)cccc2)CC	0.1	0.0
Compound_833	CCC(OC(=O)C(C)C)C	0.91	1.0
Compound_834	Fc1nc(Nc2ccc(c(c2)N)S(=O)(=O)O)c(c(n1)F)Cl	0.9	1.0
Compound_835	CCC(OP(=O)(OC(CC)(Cl)Cl)OC(CC)(Cl)Cl)(Cl)Cl	0.97	1.0
Compound_836	CCCCCCCCCCCCC(CS)O	0.91	1.0
Compound_837	COc1cc(N=Nc2c(O)ccc3c2cc(cc3)S(=O)(=O)O)c(cc1N=Nc1c(O)c2cccc(c2cc1S(=O)(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)O)OC	0.97	1.0
Compound_838	CC=CCc1ccc(nc1)C	0.63	1.0
Compound_839	CCCCCCCCCCCCC(CC(=O)[O-])(CCCCCCCCCCCC)[NH3+]	0.01	0.0
Compound_840	CC(CCCCCOP(OCCCCCC(C)C)OCCCCCC(C)C)C	0.98	1.0
Compound_841	O=C(CC(=O)Nc1ccc(cc1)NC(=O)C)CN=Nc1cc(ccc1Cl)C(=O)N	0.04	0.0
Compound_842	ON=C1C(=NN)C(OC1(C)C)(C)C	0.25	0.0
Compound_843	CCC(c1ccc(cc1)N)C	0.97	1.0
Compound_844	O=C1CC(C(=O)N1c1ccc(cc1Cl)S(=O)(=O)N)c1ccccc1	0.12	0.0
Compound_845	CC1CC2CCCCC2=CC1=O	0.83	1.0
Compound_846	CCCCCCCCCc1ccccc1OP(=O)Oc1ccccc1CCCCCCCCC	0.92	1.0
Compound_847	Clc1ccccc1[Si](Cl)(Cl)Cl	0.98	1.0
Compound_848	Clc1ccc(cc1)S(=O)(=O)C(C(Cl)F)(F)F	0.98	1.0
Compound_849	CCCCCCCCc1ccccc1Nc1ccccc1CCCCCCCC	0.18	0.0
Compound_850	CN(C(=O)Nc1cccc(c1C)NC(=O)N(C)C)C	0.6	1.0
Compound_851	CCC(OP(OC(CC)(Cl)Cl)OC(CC)(Cl)Cl)(Cl)Cl	0.98	1.0
Compound_852	CCCCCCCCCc1ccc(cc1)OCCCS(=O)(=O)[O-]	0.81	1.0
Compound_853	C=CCNC(=O)C(C(C(=O)NCC=C)O)O	0.06	0.0
Compound_854	CCCCCCCC[Sn](OC(=O)C=CC(=O)OCC(C)C)(OC(=O)C=CC(=O)OCC(C)C)CCCCCCCC	0.92	1.0
Compound_855	CN([Si](Cl)(Cl)C)C	0.96	1.0
Compound_856	C[Si]([Si](Cl)(Cl)Cl)(C)C	0.97	1.0
Compound_857	COc1cc(N=Nc2cccc(c2)S(=O)(=O)[O-])ccc1N=Nc1ccc(c(c1)C)O	0.98	1.0
Compound_858	CN([Si](N(C)C)(N(C)C)Cl)C	0.95	1.0
Compound_859	CC(C1CC2CC1C=C2)O	0.82	1.0
Compound_860	Cc1ccc2c(n1)[nH]cc(c2=O)C(=O)O	0.06	0.0
Compound_861	CC(=O)OCC(C1CCC(=CC1)C)C	0.78	1.0
Compound_862	CCN(c1ccc(cc1)N=Nc1snc(n1)c1ccccc1)CC[n+]1ccccc1	0.28	0.0
Compound_863	CC1=NN(C(=O)C1=Cc1ccc(cc1)N(C)C)c1cc(ccc1S(=O)(=O)c1ccc(c(c1)C(=O)[O-])O)S(=O)(=O)[O-]	0.31	0.0
Compound_864	CCOC(=O)CC(C(=O)O)(CC(=O)O)O	0.18	0.0
Compound_865	CC(CC(Br)C)C	0.98	1.0
Compound_866	OCC1OC(N(C1)C(C)(C)C)c1ccccc1	0.03	0.0
Compound_867	Brc1ccsc1C	0.98	1.0
Compound_868	CCOC(=O)CC(c1ccco1)O	0.73	1.0
Compound_869	CCCCC(=CC)C=O	0.7	1.0
Compound_870	CCCCCCCCP(CP(=O)(CCCCCCCC)CCCCCCCC)CCCCCCCC	0.99	1.0
Compound_871	O=C1C(N)C2N1C(=C(CS2)CSc1nnnn1C)C(=O)O	0.01	0.0
Compound_872	NC1C2SCC(=C(N2C1=O)C(=O)O)CSc1nncs1	0.02	0.0
Compound_873	Oc1ccc(cc1)C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O	0.97	1.0
Compound_874	CCOC(=O)C1OC1(C)CC(C)C	0.78	1.0
Compound_875	CCCC(=O)N1CCCC1C(=O)O	0.04	0.0
Compound_876	COc1ccccc1n1[nH]nnc1=S	0.23	0.0
Compound_877	[SiH3]C(=C(OOC(C)(C)C)OOC(C)(C)C)OOC(C)(C)C	0.58	1.0
Compound_878	O=C1Cc2ccccc2C2(N1)CCN(CC2)Cc1ccccc1	0.01	0.0
Compound_879	NCc1c(F)cccc1Cl	0.39	0.0
Compound_880	CCCCCCNC(=O)CC(=O)C	0.25	0.0
Compound_881	CCCOC(=O)CN	0.73	1.0
Compound_882	C=CC1OC1C=C	0.94	1.0
Compound_883	CC(=CC=CC(=CC(=O)OC(=O)C(C)(C)C)C)C=CC1=C(C)CCCC1(C)C	0.67	1.0
Compound_884	C#CC[S+](C)C	0.78	1.0
Compound_885	CSCC(CCl)O	0.87	1.0
Compound_886	CCCCCCCCCCCCCCCCCc1n[nH]c(=S)n1NC(=O)Nc1cccc(c1)S(=O)(=O)F	0.09	0.0
Compound_887	O=C(c1cccnc1Nc1cccc(c1)C(F)(F)F)OCCN1CCOCC1	0.0	0.0
Compound_888	CCCCC(COC(=O)CCC)CC	0.91	1.0
Compound_889	CCC(C(=O)C1=C(O)C(C(C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C	0.12	0.0
Compound_890	Clc1ccc(c(c1Cl)Cl)c1cccc(c1Cl)Cl	1.0	1.0
Compound_891	O=C(C(Cl)(Cl)Cl)O[Si](C)(C)C	0.8	1.0
Compound_892	O=C=NCCCCCCN1C(=O)N(C1=O)CCCCCCN=C=O	0.07	0.0
Compound_893	Clc1ccc2c(c1)S(=O)(=O)N(C)c1c(C2=O)cccc1	0.88	1.0
Compound_894	CC1CCC(C(C1)Cl)C(C)C	0.99	1.0
Compound_895	CN(C(P(=O)(O)O)P(=O)(O)O)C	0.04	0.0
Compound_896	NCCc1c2ccccc2n(c1c1ccccc1)c1ccccc1	0.31	0.0
Compound_897	OCC1OC(SC(=NOS(=O)(=O)O)C)C(C(C1O)O)O	0.05	0.0
Compound_898	CCCCCCCCCCCCCCCCCCCCCO	0.98	1.0
Compound_899	O=C(c1cccnc1)OC(C(C(OC(=O)c1cccnc1)COC(=O)c1cccnc1)OC(=O)c1cccnc1)C(OC(=O)c1cccnc1)COC(=O)c1cccnc1	0.14	0.0
Compound_900	O=C(N1CN(CN(C1)C(=O)CCOCC1OC1)C(=O)CCOCC1OC1)CCOCC1OC1	0.09	0.0
Compound_901	CC(N1CC1)CC(=O)OCCOc1ccc(cc1)C(c1ccc(cc1)OCCOC(=O)CC(N1CC1)C)(C)C	0.06	0.0
Compound_902	OCNc1nc(nc(n1)N(CO)CO)N(CO)CO	0.1	0.0
Compound_903	CCCCCCC(=O)CC(=O)C	0.79	1.0
Compound_904	CCCC[Sn](OC(=O)C=C)(CCCC)CCCC	0.98	1.0
Compound_905	CC(CCCCCOC(=O)CS[Sn](SCC(=O)OCCCCCC(C)C)(C)C)C	0.95	1.0
Compound_906	COC(=O)CC1CCC(=O)C1CCC(C)C	0.82	1.0
Compound_907	CC(OP(=O)(OC(Cl)C)OC(Cl)C)Cl	0.94	1.0
Compound_908	CCCCCCCCCCCCCc1ccccc1C[N+](C)(C)C	0.13	0.0
Compound_909	CCCCCCCCCCCCCCC(CN(=O)(CCO)CCO)O	0.55	1.0
Compound_910	CC(CCCCCCP(=O)(Oc1ccccc1)Oc1ccccc1)C	0.95	1.0
Compound_911	COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC	0.08	0.0
Compound_912	CC1CCCc2c1cccc2C	0.92	1.0
Compound_913	CC1=NN(C(=O)C1=Cc1ccc(cc1)N(C)C)c1ccccc1	0.25	0.0
Compound_914	CCCCCCCCNCCC(=O)O	0.31	0.0
Compound_915	CCNc1ccc(cc1N(=O)=O)C(F)(F)F	0.81	1.0
Compound_916	CCCCOP(=O)(OP(=O)(OCCCC)O)O	0.45	0.0
Compound_917	CCCCOC(=O)c1ccc(cc1C(=O)O)C(=O)O	0.83	1.0
Compound_918	CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)OC(=O)CCCCCCCCCCC	0.59	1.0
Compound_919	Nc1ccc(cc1)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)[O-]	0.98	1.0
Compound_920	OC1=CC=C(C2C1C(=O)c1c(C2=O)c(O)ccc1O)O	0.88	1.0
Compound_921	[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])n1ncc(n1)c1ccc(cc1)S(=O)(=O)[O-])n1ncc(n1)c1ccc(cc1)S(=O)(=O)[O-]	0.91	1.0
Compound_922	CC1CCC(CC1)OC(=O)C	0.67	1.0
Compound_923	O=C(C1c2ccccc2Oc2c1cccc2)OCCN(C(C)C)C(C)C	0.01	0.0
Compound_924	O=C(c1ccc(cc1)F)N1CC1	0.15	0.0
Compound_925	ClCCNC(=O)c1ccc(cc1)F	0.35	0.0
Compound_926	CC(C(C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1	0.03	0.0
Compound_927	O=C(Nc1cc(ccc1C)n1c(=O)n(c2ccc(c(c2)NC(=O)Oc2ccccc2)C)c(=O)n(c1=O)c1ccc(c(c1)NC(=O)Oc1ccccc1)C)Oc1ccccc1	0.07	0.0
Compound_928	Clc1c2C3=NC4=NC(=NC5=NC(=NC6=NC(=NC(=N3)c2c(c(c1Cl)Cl)Cl)c1c6c(Cl)c(c(c1Cl)Cl)Cl)c1c5c(Cl)c(c(c1Cl)Cl)Cl)c1c4c(Cl)c(c(c1Cl)Cl)Cl	0.2	0.0
Compound_929	CCCCCCCCCCCCCCCCCCNCC(CO)O	0.6	1.0
Compound_930	CCc1cccc(c1O)O	0.98	1.0
Compound_931	BrC1C2CCC(C1=O)(C2(C)C)CS(=O)(=O)O	0.78	1.0
Compound_932	CC(C1OC(=O)C(C1O)O)O	0.36	0.0
Compound_933	O=CCC=CC=O	0.59	1.0
Compound_934	CNc1ccc(cc1N(=O)=O)S(=O)(=O)C	0.82	1.0
Compound_935	Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)C(C[NH2+]C(C)(C)C)O	0.02	0.0
Compound_936	CCCCNc1cc([o+]c2c1cccc2)c1ccc(cc1)OC	0.36	0.0
Compound_937	CCCCCCCCC=CC1CC(=O)OC1=O	0.8	1.0
Compound_938	CCCC(COC(=O)NC(C)C)(CO)C	0.15	0.0
Compound_939	CC(CCCC(CCCC(C)C)C)CCCC(=CCC12OC2(C)C(=O)c2c(C1=O)cccc2)C	0.56	1.0
Compound_940	COC12CCC(C=C1)CC2C(=O)C	0.81	1.0
Compound_941	O=C(c1ccc(cc1)N)C[N+](C)(C)C	0.08	0.0
Compound_942	O=C(C(F)(F)F)c1ccc(cc1)N	0.82	1.0
Compound_943	CCN(c1ccc(cc1)N=NC1N(C)C=N[NH+]1C)CC	0.08	0.0
Compound_944	CCCCB1C2CCCC1CCC2	0.98	1.0
Compound_945	CCN(CCOC(=O)c1ccccc1O)CC	0.09	0.0
Compound_946	ClCC(S(=O)(=O)[O-])O	0.66	1.0
Compound_947	CCCCCC1C(C)CCC1=O	0.83	1.0
Compound_948	[O-]S(=O)(=O)c1ccc2c(c1)cc(cc2N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_949	CCCCC(COOC(=O)OOCC(CCCC)CC)CC	0.85	1.0
Compound_950	OS(=O)(=O)c1cc(ccc1N=Nc1c(O)c2c(NC(=O)c3ccccc3)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1ccc(cc1)S(=O)(=O)O	0.91	1.0
Compound_951	Cc1ccc(c(c1)C1CC2C(C1(C)CC2)(C)C)O	0.58	1.0
Compound_952	CCOc1cc(N=Nc2c(Br)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(C=C)C=C)NC(=O)C	0.59	1.0
Compound_953	[O-]CCCCCC	0.93	1.0
Compound_954	CCOP(OP(OCC)OCC)OCC	0.96	1.0
Compound_955	CC(=O)OC1CCC2(C(C1)CCC1C2=CCC2(C1CC=C2C(=O)C)C)C	0.45	0.0
Compound_956	CC[n+]1c(C=Nc2ccc(cc2)N(C)C)sc2c1cccc2	0.37	0.0
Compound_957	COC(=O)Cc1ccncc1	0.56	1.0
Compound_958	CC(C1CCC(C=C1)(C)O)C	0.19	0.0
Compound_959	Cc1cc[n+](cc1)CCCS(=O)(=O)[O-]	0.46	0.0
Compound_960	O=C=NCCC(CC(CN=C=O)C)(C)C	0.52	1.0
Compound_961	CCCCCCCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	0.16	0.0
Compound_962	Oc1ccc(cc1)Nc1nnns1	0.9	1.0
Compound_963	c1ccc(cc1)P(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1	0.98	1.0
Compound_964	COc1ccc2c(c1)sc([n+]2C)N=Nc1ccc(cc1)N(C)C	0.46	0.0
Compound_965	O=N(=O)c1ccc2c(c1)sc([n+]2C)C	0.82	1.0
Compound_966	COc1cc(N=Nc2cc(ccc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)N(c1ccccc1)CS(=O)(=O)[O-])C	0.98	1.0
Compound_967	COc1cc(ccc1O)C1C2COC3(C2C(=CC1C3=O)C1Oc2cc(O)cc(c2C(=O)C1O)O)O	0.52	1.0
Compound_968	CNC(=O)c1c(I)c(N(C(=O)C)C)c(c(c1I)C(=O)O)I	0.07	0.0
Compound_969	CCCCCC=CCCC=CC=O	0.86	1.0
Compound_970	Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)CCS(=O)(=O)[O-]	0.85	1.0
Compound_971	CCN(CCc1ccc(cc1)C=C)CC	0.59	1.0
Compound_972	O=N(=O)c1c(ccc2c1cccc2)N(=O)=O	0.99	1.0
Compound_973	CCCCCCCCCCCC[N+](Cc1ccccc1CC)(C)C	0.27	0.0
Compound_974	OC(=O)c1ccccc1OCOc1ccccc1C(=O)O	0.39	0.0
Compound_975	CC(Cc1c(cccc1O)CC(C)C)C	0.91	1.0
Compound_976	O=C(C(C)C)OCC1=CCC2CC1C2(C)C	0.39	0.0
Compound_977	O=C1CCC2(C(=C1)CCC1C2(Br)C(O)CC2(C1CCC2(OC(=O)C)C(=O)C)C)C	0.78	1.0
Compound_978	O=C1OC(=O)C2C1C1CCC2C=C1	0.78	1.0
Compound_979	SCCC(S)C	0.65	1.0
Compound_980	CC[NH+]1C(C)N(c2c1cc(Cl)c(c2)Cl)CCCS(=O)(=O)[O-]	0.34	0.0
Compound_981	CC[NH+]1C(C)N(c2c1cc(Cl)c(c2)Cl)CC	0.14	0.0
Compound_982	CCC(C1CCCCC1)O	0.87	1.0
Compound_983	CC(C(c1ccccc1)(c1ccccc1)C#N)CN1CCCCC1	0.08	0.0
Compound_984	[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])Nc1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])Nc1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)Nc1cccc(c1)S(=O)(=O)[O-]	0.95	1.0
Compound_985	OCC(=O)C1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)OC(=O)c1ccccc1	0.28	0.0
Compound_986	CC(C(C(=O)OC(=O)C(C(CCC(=O)O)C)(C)C)(C)C)CCC(=O)O	0.13	0.0
Compound_987	CCCCCCCCCCCCCCCC(=O)OCC(O)C	0.88	1.0
Compound_988	CCCCC(=O)OCC(=O)C1C(C)CC2C1(C)CC(F)C1(C2CC(C2=CC(=O)C=CC12C)F)Cl	0.86	1.0
Compound_989	CC(=O)OCC=C1C2CCC3C1(C)CCCC(C23)(C)C	0.89	1.0
Compound_990	CCC1(CO)COC(OC1)c1ccccc1	0.47	0.0
Compound_991	CCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O	0.44	0.0
Compound_992	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO	0.72	1.0
Compound_993	CCN(CCNc1onc(n1)c1ccccc1)CC	0.06	0.0
Compound_994	CNC(CC(c1ccccc1)c1ccccc1)C	0.04	0.0
Compound_995	N1CCC(CC1)c1c[nH]c2c1cccc2	0.05	0.0
Compound_996	O=C(C(=C)C)OCCO[Si](c1ccccc1)(c1ccccc1)OCCOC(=O)C(=C)C	0.84	1.0
Compound_997	CC(=C)C(=O)OCCO[Si](C)(C)C	0.63	1.0
Compound_998	CC(=O)c1ccccc1C(F)(F)F	0.89	1.0
Compound_999	O=c1ccc2c(o1)cc(cc2)OCCCS(=O)(=O)[O-]	0.77	1.0
Compound_1000	CCCCCCCCC(C(=O)O)C	0.96	1.0