Index	SMILES	Probability	Label
Compound_1	NCCc1ccc(c(c1)O)OC	0.12	0.0
Compound_2	Brc1ccc(c(c1)C(=O)c1ccccc1F)N	0.99	1.0
Compound_3	FC(CC[Si](Cl)(C)C)(F)F	0.99	1.0
Compound_4	COC(=O)C1CCCN1	0.08	0.0
Compound_5	COC(=O)C(Cc1ccccc1)N	0.05	0.0
Compound_6	COC(=O)C(CCCNC(=N)N)N	0.03	0.0
Compound_7	NC(=O)OCCCl	0.23	0.0
Compound_8	CCC(C1CCCCC1)OC(=O)C	0.83	1.0
Compound_9	C[Si](O[Si](c1ccccc1)(O[Si](C)(C)C)O[Si](C)(C)C)(C)C	0.96	1.0
Compound_10	CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCC	0.96	1.0
Compound_11	CCC(C(C(=O)Oc1ccc(cc1)N(=O)=O)NC(=O)OCc1ccccc1)C	0.77	1.0
Compound_12	c1ccc(cc1)[Si](c1ccccc1)(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_13	CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2=O)OC(=O)C)C	0.82	1.0
Compound_14	CCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	0.93	1.0
Compound_15	CC(=O)OCC(=O)C1=CCC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.34	0.0
Compound_16	CCC(Nc1ccc(cc1)Cc1ccc(cc1)NC(CC)C)C	0.69	1.0
Compound_17	NCCC(C[Si](OC)(OC)OC)CN	0.09	0.0
Compound_18	COc1cc(C)c(c(c1CC1=NCCN1)C)OC	0.01	0.0
Compound_19	CNCCC[Si](OCC)(OCC)OCC	0.45	0.0
Compound_20	CC=CCCc1ccccc1C	0.23	0.0
Compound_21	CCN(CCCNCCCN(CC)CC)CC	0.26	0.0
Compound_22	OC(=O)C(C(c1ccco1)O)N	0.04	0.0
Compound_23	COC(=O)C(Br)C	0.99	1.0
Compound_24	CCCCCCC(C(=O)OC)Br	0.99	1.0
Compound_25	OC(=O)C1(CCC1)C(=O)O	0.25	0.0
Compound_26	CCC(=O)OC1(C=C)CCCCC1	0.98	1.0
Compound_27	COc1ccc(c(c1)O)C(=O)OC	0.82	1.0
Compound_28	OCC(=CBr)Br	0.84	1.0
Compound_29	CC(c1ccc2c(c1)cccc2)O	0.9	1.0
Compound_30	CC(=Cc1ccccc1)CC(=O)N	0.17	0.0
Compound_31	OCC1OC([O-])C(C(C1O)O)Oc1c[nH]c2c1c(Cl)c(cc2)Br	0.54	1.0
Compound_32	BrC(S(=O)(=O)C(Br)(Br)Br)(Br)Br	0.97	1.0
Compound_33	COC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCC(=O)OC	0.44	0.0
Compound_34	O=c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(=O)nc([nH]2)Nc2ccccc2)[nH]c(n1)Nc1ccccc1	0.54	1.0
Compound_35	Nc1ccc(c(c1)N)N=Nc1cc(ccc1O)S(=O)(=O)[O-]	0.95	1.0
Compound_36	[O-]C(=O)C(CCl)(Cl)C	0.85	1.0
Compound_37	CCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C	0.28	0.0
Compound_38	Clc1ccc(c(c1)P(=O)(O)O)N=Nc1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1P(=O)(O)O)Cl)S(=O)(=O)O	0.73	1.0
Compound_39	COc1cc(cc(c1OC)O)C(=O)O	0.54	1.0
Compound_40	CCC(C(=O)O)C1CCCCC1	0.61	1.0
Compound_41	CC(C(=O)O)C1CCCCC1	0.25	0.0
Compound_42	OC1CCC2(C(=CCC3C2CCC2(C3CCC2(O)C(=O)COC(=O)C)C)C1)C	0.05	0.0
Compound_43	NCCCC1NC(=O)C(CCCCNC(=O)C(CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(CC)C)Cc1ccccc1)Cc1nc[nH]c1)CC(=O)O)NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C1CSC(=N1)C(C(CC)C)N)CC(C)C)CCC(=O)O	0.01	0.0
Compound_44	CC(=O)OC1CC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)OC(=O)C)C)C)OC(C1OC1OC(C)C(C(C1)OC(=O)C)OC1OC(C)C(C(C1)OC(=O)C)OC(=O)C)C	0.14	0.0
Compound_45	COc1cc(N=Nc2cccc(c2)S(=O)(=O)[O-])ccc1NC(=O)Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)[O-])O	0.97	1.0
Compound_46	OC(=O)CC1NC(=S)N(C1=O)c1ccccc1	0.01	0.0
Compound_47	CC1NC(=O)C(NC1=O)C	0.09	0.0
Compound_48	O=C1OC(=O)C2N1CCC2	0.03	0.0
Compound_49	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCNCC1	0.02	0.0
Compound_50	CCCCCCCC(=O)NC(=N)N	0.29	0.0
Compound_51	[O-]C(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)O)ccc1O	0.97	1.0
Compound_52	O=C(c1ccccc1)C1CC2CC1C=C2	0.89	1.0
Compound_53	OP(=O)(CN(CP(=O)(O)O)Cc1ccccc1)O	0.3	0.0
Compound_54	CCCCCC(=O)OC1CC(C)CCC1C(C)C	0.6	1.0
Compound_55	CCCCCCCCC=CCCCCCCCC(=O)OC1CC(C)CCC1C(C)C	0.69	1.0
Compound_56	OC(c1ccccc1)(c1ccccc1)CCN1CCCC1	0.01	0.0
Compound_57	BrC(C(=O)c1ccccc1)c1ccccc1	0.97	1.0
Compound_58	CCOC(=O)C(=NO)C#N	0.41	0.0
Compound_59	CC(C(C)(C)C)N	0.56	1.0
Compound_60	CC(COC(=O)c1cc(O)c(c(c1)O)O)C	0.9	1.0
Compound_61	CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)Br	0.33	0.0
Compound_62	Cc1sc2c([n+]1CCCS(=O)(=O)[O-])c1ccccc1cc2	0.87	1.0
Compound_63	CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C	0.72	1.0
Compound_64	Fc1c(P(c2c(F)c(F)c(c(c2F)F)F)c2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F	0.88	1.0
Compound_65	CCCCCCCCCCCCc1ccc(c(c1)Sc1cc(CCCCCCCCCCCC)ccc1O)O	0.93	1.0
Compound_66	CCCCCCCCCCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OC(=O)CCCCCCCCCC)C	0.9	1.0
Compound_67	NCC1CCCC1	0.31	0.0
Compound_68	OC1CNc2c(C1)cc(c1c2cccc1O)N=Nc1ccc(cc1Cl)N(=O)=O	0.28	0.0
Compound_69	OCC1COC(O1)C(I)C	0.73	1.0
Compound_70	N=C(N1CCN(CC1)C(=N)NC(=N)Nc1ccc(cc1)Cl)NC(=N)Nc1ccc(cc1)Cl	0.04	0.0
Compound_71	Oc1ccc(cc1)N=Nc1cccc2c1cccc2	0.98	1.0
Compound_72	CC(=O)Nc1ccc(cc1S(=O)(=O)O)N	0.39	0.0
Compound_73	CCOC(=O)C1OC21CCCCC2	0.94	1.0
Compound_74	O=CC=Cc1ccc(cc1)C(C)C	0.98	1.0
Compound_75	CCCCC(CNC(=O)C=CC(=O)O)CC	0.04	0.0
Compound_76	O=C1NC(=O)CC21CCC2	0.03	0.0
Compound_77	CCOP(=S)(CC)Cl	0.9	1.0
Compound_78	COc1cc(cc2c1OC1(C=C2)N(C)c2c(C1(C)C)cccc2)N(=O)=O	0.5	0.0
Compound_79	OCC(CBr)O	0.94	1.0
Compound_80	COc1ccc(cc1)C=Cc1ccc(cc1)OC	0.86	1.0
Compound_81	CC1=NN(C(=O)C1N=Nc1snc(n1)c1ccccc1)c1ccccc1	0.14	0.0
Compound_82	Cc1cccc(c1)N=Nc1ccc(cc1C)N=Nc1c(O)ccc2c1cccc2	0.65	1.0
Compound_83	NCCC[Si](OCC)(OCC)C	0.36	0.0
Compound_84	Clc1ccc(c(c1)Cl)Nc1[nH]n(c(=O)c1)c1c(Cl)cc(cc1Cl)Cl	0.04	0.0
Compound_85	OCC1OC(CC1O)n1ccc(nc1=O)NC(=O)c1ccccc1	0.01	0.0
Compound_86	O=C1CCCCCCCCCCC=CCCO1	0.96	1.0
Compound_87	CCC(=O)OC1CC(C)CCC1C(C)C	0.64	1.0
Compound_88	CC1=NN(C(=O)C1N=Nc1ccc(cc1O)N(=O)=O)c1cccc(c1)S(=O)(=O)Nc1ccccc1C(=O)[O-]	0.48	0.0
Compound_89	CC(N(CP(=O)(O)O)CP(=O)(O)O)C	0.29	0.0
Compound_90	[O-]C(=O)c1ccccc1[I+]c1ccccc1	0.9	1.0
Compound_91	CC(C(C(=O)N)C#N)C(C(=O)N)C#N	0.41	0.0
Compound_92	CCC(N(=O)=O)C(O)C	0.85	1.0
Compound_93	OC(=O)C(C(c1ccccc1)O)c1ccccc1	0.05	0.0
Compound_94	NCCCCl	0.6	1.0
Compound_95	CCNC(=O)C(O)C	0.07	0.0
Compound_96	CCCC(c1ccc(cc1)C)O	0.63	1.0
Compound_97	COc1ccccc1C(=O)Cl	0.97	1.0
Compound_98	CC(=O)CC(=O)OCC(OC(=O)CC(=O)C)C	0.22	0.0
Compound_99	O=C1CCC2(O1)C1CCC(C2(C)C)C1	0.49	0.0
Compound_100	CCC1=C(C)C2=CC3=NC(=CC4=NC(=CC5=NC(=CC1=N2)C(=C5CC)C)C(=C4C(=O)O)C)C(=C3CCC(=O)O)C	0.01	0.0
Compound_101	CCC1CCCC1=O	0.96	1.0
Compound_102	Cl[Si](C([Si](Cl)(Cl)Cl)Cc1ccccc1)(Cl)Cl	0.99	1.0
Compound_103	O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CCC2(O)C(=O)COC(=O)C(C)(C)C)C)C	0.21	0.0
Compound_104	O=C(CC(C(=O)OOC(C)(C)C)C)OOC(C)(C)C	0.64	1.0
Compound_105	Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)[O-]	0.99	1.0
Compound_106	CC(CC(=C)C)O	0.36	0.0
Compound_107	ClP1(Cl)(Cl)Oc2c(O1)cccc2	0.93	1.0
Compound_108	c1ccc(cc1)Cc1nc2c(o1)cccc2	0.45	0.0
Compound_109	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(OCCN(C)C)O	0.45	0.0
Compound_110	CC1(CCC)CC(=O)NC1=O	0.05	0.0
Compound_111	O=C1CC(C(O1)C(=O)O)C(=O)O	0.2	0.0
Compound_112	O=C1C=C(C)C(=C(C)C)C(C1)(C)C	0.58	1.0
Compound_113	CCCCCCCCCCCCC(O)C	0.89	1.0
Compound_114	COC(=O)CC1=C(CCC(=O)OC)C2=CC3=NC(=CC4=NC(=CC5=NC(=CC1=N2)C(=C5CC(=O)OC)CCC(=O)OC)C(=C4CC(=O)OC)CCC(=O)OC)C(=C3CC(=O)OC)CCC(=O)OC	0.15	0.0
Compound_115	CCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)S(=O)(=O)N(C)C)CC[n+]1ccccc1	0.74	1.0
Compound_116	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(cc1)c1sc2c(n1)ccc(c2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-]	0.95	1.0
Compound_117	C1CCCCCC=CCCCC1	0.99	1.0
Compound_118	CCn1ccc(=CC=Cc2cc[n+](c3c2cccc3)CC)c2c1cccc2	0.22	0.0
Compound_119	CCOc1cc(C)ccc1C(C)C	0.85	1.0
Compound_120	CC1CC=CC=C1C=O	0.83	1.0
Compound_121	CN(c1ccc(cc1)P(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C	0.9	1.0
Compound_122	ClCC[NH+]1CCCCC1	0.32	0.0
Compound_123	CCOC(=O)C1=NN(C(=O)C1N=Nc1cc(Cl)ccc1Cl)c1ccccc1	0.18	0.0
Compound_124	NP(=O)(Oc1ccccc1)Oc1ccccc1	0.75	1.0
Compound_125	CN(C(OC1CCCCC1)OC1CCCCC1)C	0.13	0.0
Compound_126	N#CC1(C#N)OC1(C#N)C#N	0.64	1.0
Compound_127	CCC(C(=O)OC)Br	0.98	1.0
Compound_128	ClP(=O)(C=Cc1ccccc1)Cl	0.93	1.0
Compound_129	CC1COC2(O1)CCCCC2	0.74	1.0
Compound_130	Oc1c(ccc2c1cccc2S(=O)(=O)[O-])N=Nc1cccc2c1cccc2	0.98	1.0
Compound_131	Nc1ccc(cc1)C1CCCCC1	0.77	1.0
Compound_132	COc1cc(N(=O)=O)c(cc1N)S(=O)(=O)O	0.76	1.0
Compound_133	Nc1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1	0.85	1.0
Compound_134	CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C	0.27	0.0
Compound_135	OC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ncn(c1)S(=O)(=O)c1cccc2c1cccc2N(C)C	0.06	0.0
Compound_136	CO[Si](OC)(C)C	0.92	1.0
Compound_137	CCC(NC(=NC#N)N)(C)C	0.24	0.0
Compound_138	CCC(B(C(CC)C)C(CC)C)C	0.91	1.0
Compound_139	O=C1C=C(Nc2ccc(c(c2)C)Nc2ccc(cc2S(=O)(=O)[O-])N(=O)=O)C(=O)C(=C1Nc1ccc(c(c1)C)Nc1ccc(cc1S(=O)(=O)[O-])N(=O)=O)C	0.87	1.0
Compound_140	C[N+](c1ccccc1)(Cc1ccccc1)C	0.33	0.0
Compound_141	CCC([NH2+]CCOC(=O)C(=C)C)CC	0.18	0.0
Compound_142	CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1	0.32	0.0
Compound_143	CCOC(=O)C(NC(=O)C)C#N	0.3	0.0
Compound_144	N1CCC(CC1)N1CCCC1	0.03	0.0
Compound_145	CCC(=O)C(CC)O	0.74	1.0
Compound_146	Cc1ccc(c(c1)S(=O)(=O)O)Nc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N	0.79	1.0
Compound_147	CCCOC(=O)N(O)C	0.94	1.0
Compound_148	CCCCC(=C)C	0.62	1.0
Compound_149	CCOC=Nc1ccccc1	0.39	0.0
Compound_150	OC(=O)CCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12	0.58	1.0
Compound_151	BrC(C(C(=O)O)Br)c1ccccc1	0.95	1.0
Compound_152	CCOC(=O)C(=Cc1c[nH]c2c1cccc2)C#N	0.73	1.0
Compound_153	CCCCN(CC(CO)O)CCCC	0.16	0.0
Compound_154	CCC(N(=O)=O)CS(=O)(=O)[O-]	0.32	0.0
Compound_155	[O-]CCC	0.93	1.0
Compound_156	C=CC[N+](C)(C)C	0.19	0.0
Compound_157	CCC(c1ccccc1)C(=O)OC(=O)C(c1ccccc1)CC	0.92	1.0
Compound_158	c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_159	CCOC(=O)Cc1ccc(cc1)C(=O)C	0.94	1.0
Compound_160	CC1C(C)(C)c2c(C1(C)C)cc(cc2)C(=O)C	0.99	1.0
Compound_161	SCC(CS)S	0.52	1.0
Compound_162	N#CC(c1ccc(cc1Cl)N)c1ccccc1	0.96	1.0
Compound_163	CCC12CCCN(C2)CCc2c(CC1)[nH]c1c2cccc1	0.08	0.0
Compound_164	CC1CC(C(C1)C)C	0.7	1.0
Compound_165	COc1cc(N(=O)=O)c(cc1OC)C(=O)O	0.31	0.0
Compound_166	Clc1cc(N=Nc2c(C)nn(c2O)c2ccccc2)c(c(c1)S(=O)(=O)[O-])O	0.77	1.0
Compound_167	CC(=CCc1c(C)cc(c2c1cc1c(c2O)C(=O)C=C(C1(CC=C(C)C)CC=C(C)C)O)O)C	0.91	1.0
Compound_168	CCCCCCCCCCCCCCCCCCNC(=O)C=C	0.66	1.0
Compound_169	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)CCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C)C)C	0.37	0.0
Compound_170	CC(=O)OC=CC=C	0.98	1.0
Compound_171	CCn1ccc(=Cc2cc[n+](c3c2cccc3)CC)c2c1cccc2	0.27	0.0
Compound_172	CC(=O)C(=Cc1ccco1)C(=O)C	0.76	1.0
Compound_173	O=CC1C2C1CC=C2	0.96	1.0
Compound_174	CCCC[Sn](OC(=O)CCCCCCC)(OC(=O)CCCCCCC)CCCC	0.96	1.0
Compound_175	CN(c1ccc(cc1)P(O)O)C	0.92	1.0
Compound_176	CCCCCCCCCCC(O)C	0.89	1.0
Compound_177	CCCCCCCCC(CCC)O	0.91	1.0
Compound_178	CCN(c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])Cc1ccccc1	0.83	1.0
Compound_179	Nc1cc2Nc3cc(N)c(cc3Cc2cc1C)C	0.64	1.0
Compound_180	CCCCN=CCCC	0.52	1.0
Compound_181	O=c1[nH][nH]c(c1)c1ccccc1	0.12	0.0
Compound_182	CCCCCCCCC(C(CCCCCCCC(=O)OC)O)O	0.34	0.0
Compound_183	CCCCCCCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]	0.86	1.0
Compound_184	CCN(CCOC(=O)C(c1cccs1)(C1CCCC1)O)CC	0.05	0.0
Compound_185	CCO[Si](OCC)(OCC)C	0.93	1.0
Compound_186	O=C(OC(=O)CCCCC(=O)O)CCCCC(=O)O	0.26	0.0
Compound_187	CC(c1ccccc1)Oc1ccccc1	0.98	1.0
Compound_188	CC[NH+]1C(C=CNc2ccccc2)N(c2c1cc(Cl)c(c2)Cl)CC	0.19	0.0
Compound_189	BrCCCCOC(=O)C	0.96	1.0
Compound_190	O=C1N(c2ccccc2)N(C(=O)C1CCS(=O)(=O)c1ccccc1)c1ccccc1	0.49	0.0
Compound_191	O=C1OC(=O)c2c1cc(cc2)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)OC2=O	0.86	1.0
Compound_192	C=CC[Si](CC=C)(C)C	0.84	1.0
Compound_193	CCCCCC(=O)C(CCCCC)O	0.75	1.0
Compound_194	NC(C(=O)N)CO	0.03	0.0
Compound_195	Cc1nn(c(c1N=Nc1ccc(c(c1)S(=O)(=O)[O-])c1ccc(cc1S(=O)(=O)[O-])N=Nc1c(C)nn(c1O)c1ccccc1)O)c1ccccc1	0.78	1.0
Compound_196	CC=Cc1ccccc1O	0.97	1.0
Compound_197	CC(O[Cl](=O)(=O)=O)(C)C	0.87	1.0
Compound_198	OCCOc1ccc(cc1)C(CC)(C)C	0.71	1.0
Compound_199	OC(=O)C(Cc1c[nH]c2c1cc(OCc1ccccc1)cc2)N	0.03	0.0
Compound_200	O=C1OC(c2c1cccc2)Cl	0.98	1.0
Compound_201	Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-]	0.98	1.0
Compound_202	CCCC[Sn+3]	0.95	1.0
Compound_203	O=C(Nc1ccccc1)CCCCCCCCC(=O)Nc1ccccc1	0.43	0.0
Compound_204	CCN(CC(O)C)CC(O)C	0.09	0.0
Compound_205	CCP(c1ccccc1)(c1ccccc1)(c1ccccc1)Br	0.99	1.0
Compound_206	CCCCCC(OC(=O)C)CC	0.83	1.0
Compound_207	Oc1ccc(c(c1)O)N=Nc1cc(Cl)ccc1O	0.25	0.0
Compound_208	CCC=CCCC(=O)CCC(=O)C	0.94	1.0
Compound_209	Oc1ccc(c(c1)O)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O	0.98	1.0
Compound_210	COc1c(O)cc(cc1O)C(=O)O	0.7	1.0
Compound_211	CC(N(C)C)CC(c1ccccc1)(c1ccccc1)O	0.02	0.0
Compound_212	C[n+]1c2ccccc2sc1S(=O)(=O)[O-]	0.95	1.0
Compound_213	Cc1ccc(cc1)C(=O)OCC1OC(CC1OC(=O)c1ccc(cc1)C)Cl	0.82	1.0
Compound_214	S=C1NC(C(=O)N1c1ccccc1)C	0.07	0.0
Compound_215	CC[n+]1c(c2ccccc2)c2cc(NN=Nc3cccc(c3)C(=N)N)ccc2c2c1cc(N)cc2	0.14	0.0
Compound_216	COc1cc2CCN(C3c2c(c1O)C1(C=CC(=O)C=C1)C3)C	0.07	0.0
Compound_217	CCCC[Sn](SC(=S)N(CCCC)CCCC)(SC(=S)N(CCCC)CCCC)CCCC	0.87	1.0
Compound_218	CCO[Si](c1ccccc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_219	CC(c1cccc2c1cccc2)O	0.94	1.0
Compound_220	ClCC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	0.99	1.0
Compound_221	OC1C(OC(C(C1O)O)C)Oc1ccc(cc1)N(=O)=O	0.3	0.0
Compound_222	COCCOC(=O)C=CC(=O)OCCOC	0.78	1.0
Compound_223	O=c1c2cc(ccc2sc2c1cccc2)C(C)(C)C	0.97	1.0
Compound_224	CC(=O)OCC1CO1	0.92	1.0
Compound_225	O=N(=O)c1ccc(cc1)C1OC1	0.93	1.0
Compound_226	O=C1C(C2C(C1(C)CC2)(C)C)S(=O)(=O)[O-]	0.19	0.0
Compound_227	COC(=O)C1=CC2(CC)CCCN3C2c2n1c1ccccc1c2CC3	0.04	0.0
Compound_228	N#CCC=CCC#N	0.87	1.0
Compound_229	CC1CCC=C1	0.64	1.0
Compound_230	O=C1CCCC1C	0.78	1.0
Compound_231	Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(c(c2N)N=Nc1ccc(cc1)N(=O)=O)S(=O)(=O)[O-]	0.98	1.0
Compound_232	N#CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.86	1.0
Compound_233	Oc1c2ccc(cc2cc(c1N=Nc1ccccc1)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.99	1.0
Compound_234	OCN1C(=O)N(C2C1NC(=O)N2CO)CO	0.02	0.0
Compound_235	BrCCC=CCC	0.93	1.0
Compound_236	CCOc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(Cl)c(cc1Cl)Cl	0.53	1.0
Compound_237	CCCCCCCCCCCCCCCCC(c1cc(C)cc(c1O)C(CCCCCCCCCCCCCCCC)C)C	0.34	0.0
Compound_238	CCC(C(=O)OC(=O)C(CC)C)C	0.78	1.0
Compound_239	O=C(C(F)(F)F)CC(=O)C(F)(F)F	0.92	1.0
Compound_240	CC(=O)Oc1ccc2c(c1)cccc2	0.99	1.0
Compound_241	CCCCC(CCCC)(CCCC)[Sn]	0.98	1.0
Compound_242	OCC(CN1CCCCC1)O	0.02	0.0
Compound_243	Cc1cc(on1)C(=O)O	0.04	0.0
Compound_244	OC(=O)C(C(OP(=O)(O)O)C)N	0.02	0.0
Compound_245	ClCC(OP(=O)(OC(CBr)CCl)OC(CBr)CCl)CBr	0.94	1.0
Compound_246	CC(SSSSSSC(C)(C)C)(C)C	0.92	1.0
Compound_247	CC1=NN(C(=O)C1N=Nc1ccccc1O)c1ccccc1	0.05	0.0
Compound_248	COc1c2C=[N+](C)CCc2cc2c1OCO2	0.05	0.0
Compound_249	COc1ccc(cc1S(=O)(=O)[O-])C=O	0.33	0.0
Compound_250	CC(c1nc(N)nc(n1)N)C	0.9	1.0
Compound_251	CCCCCCC(C(=O)OCC)C(=O)OCC	0.28	0.0
Compound_252	O=C1OC(c2c1cccc2)c1ccccc1	0.97	1.0
Compound_253	CCC(C(Br)C)Br	0.98	1.0
Compound_254	CC1CCOCO1	0.97	1.0
Compound_255	CCCCC(C(=NO)C(C(CCCC)CC)O)CC	0.36	0.0
Compound_256	CCC(C)[O-]	0.89	1.0
Compound_257	CC[Si](OCC)(OCC)CC	0.96	1.0
Compound_258	O1CCN(CC1)c1nnns1	0.23	0.0
Compound_259	C=CP(C=C)C=C	0.97	1.0
Compound_260	O=C1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2(O)C(=O)COC(=O)C)C)C	0.21	0.0
Compound_261	O=C(C(=O)CC(=O)C)CC(=O)C	0.5	0.0
Compound_262	O=C=N[Si](C)(C)C	0.59	1.0
Compound_263	CCCCCCCCCC(CCCCC)O	0.91	1.0
Compound_264	Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1)S(=O)(=O)[O-]	0.45	0.0
Compound_265	CC(=O)Nc1ccc(cc1)Nc1cc(c(c2c1cc1c(c2)cccc1S(=O)(=O)[O-])N)S(=O)(=O)[O-]	0.93	1.0
Compound_266	OC(=O)C1=C(C)OCCC1	0.37	0.0
Compound_267	C=CCOC(C(F)F)(F)F	0.97	1.0
Compound_268	CC(C1OC1)C	0.92	1.0
Compound_269	C=CP(=O)(Cl)Cl	0.88	1.0
Compound_270	C[SiH](O[Si](C)(C)C)C	0.28	0.0
Compound_271	CC(COP(OCC(Cl)C)OCC(Cl)C)Cl	0.96	1.0
Compound_272	CCCCCCCCc1ccc(cc1)S(=O)(=O)[O-]	0.49	0.0
Compound_273	O=C(c1ccccc1)Oc1c(C)occc1=O	0.47	0.0
Compound_274	ClCC(OC(CCl)O)O	0.77	1.0
Compound_275	CCCC(=O)OCC[N+](C)(C)C	0.17	0.0
Compound_276	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1OC(=O)C(=C1O)O)O	0.65	1.0
Compound_277	Cl[Si](CC[Si](Cl)(Cl)Cl)(Cl)Cl	0.97	1.0
Compound_278	CCCCCCCCCCCCC(C(=O)O)O	0.1	0.0
Compound_279	CCOC(C(=NNC(=S)N)C=NNC(=S)N)C	0.5	0.0
Compound_280	O=C(Nc1ccc(c(c1)C)N=Nc1ccc(c(c1)C)N=Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-])Nc1ccc(c(c1)C)N=Nc1ccc(c(c1)C)N=Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.96	1.0
Compound_281	OCCC(c1ccccc1)(c1ccccc1)[NH+]1CCCCC1	0.02	0.0
Compound_282	CCOc1cc(N=Nc2ccc(cc2)NC(=O)c2ccc(cc2)N=Nc2ccc(c(c2)C(=O)[O-])O)c2c(c1N=Nc1c(O)c3c(NC(=O)C)cc(cc3cc1S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-]	0.97	1.0
Compound_283	CC(=O)CC1CCCCN1	0.07	0.0
Compound_284	c1ccc(cc1)c1ccnc(c1)c1nccc(c1)c1ccccc1	0.99	1.0
Compound_285	COC1CC(OC2CC3=CCC4C(C3(CC2O)C)C(=O)C2C3(C4C(=O)CC3C(O2)C)C)OC(C1O)C	0.45	0.0
Compound_286	CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC(=C3C(C1CC2)(C)CCC(C3)OC(=O)C)C)C	0.5	0.0
Compound_287	CC(=O)P(=O)(O)O	0.17	0.0
Compound_288	COc1cc(ccc1N=NC1C(=NN(C1=O)c1ccc(cc1)C)C)c1ccc(c(c1)OC)N=NC1C(=NN(C1=O)c1ccc(cc1)C)C	0.24	0.0
Compound_289	COc1cc(C)c(c(c1)C)O	0.91	1.0
Compound_290	CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC	0.19	0.0
Compound_291	CC(CC(C1CCC(CC1)C)(C)C)O	0.59	1.0
Compound_292	O=C(c1ccccc1N)OCC1COC(O1)(C)C	0.08	0.0
Compound_293	CCO[Si](O[Si](O[Si](OCC)(OCC)OCC)(OCC)OCC)(O[Si](O[Si](OCC)(OCC)OCC)(OCC)OCC)OCC	0.95	1.0
Compound_294	CC1CCOC(=O)C1	0.94	1.0
Compound_295	CCC(=O)OC1(C(=O)C)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.42	0.0
Compound_296	O=COC1CCCCC1	0.98	1.0
Compound_297	CCCCCCCCCC1OCCO1	0.9	1.0
Compound_298	C[Si](OS(=O)(=O)Cl)(C)C	0.92	1.0
Compound_299	OC1COCC1O	0.62	1.0
Compound_300	CCP(c1ccccc1)CC	0.92	1.0
Compound_301	OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O	0.36	0.0
Compound_302	COCC(=COC)C#N	0.86	1.0
Compound_303	O=N(=O)c1ccccc1S	0.98	1.0
Compound_304	ClCC(=O)C(C(=O)OC)Cl	0.9	1.0
Compound_305	Clc1nc(CNc2ccc(cc2)N=Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)N(=O)=O)nc(n1)Cl	0.96	1.0
Compound_306	OC1CCCC1C1CCCC1	0.84	1.0
Compound_307	OC(=O)CCCCCN1C(=O)C2C(C1=O)CC=CC2	0.02	0.0
Compound_308	O=C(NC1C(=O)N2C1S(=O)C(C2C(=O)O)(C)C)COc1ccccc1	0.02	0.0
Compound_309	OC(=O)c1ccccc1CCc1ccccc1	0.33	0.0
Compound_310	CCn1c(C)ncc1Cl	0.38	0.0
Compound_311	ClC(=C)c1ccccc1	0.97	1.0
Compound_312	COc1ccc(cc1)OC(=O)C	0.92	1.0
Compound_313	CCCCCc1ccccc1C=CC=O	0.74	1.0
Compound_314	CCC(C(c1ccccc1)C(=O)OC1CC[N+](CC1)(C)C)C	0.03	0.0
Compound_315	OCC(C(=O)O)NSc1ccccc1N(=O)=O	0.09	0.0
Compound_316	NC(=O)CC(C(=O)O)NSc1ccccc1N(=O)=O	0.03	0.0
Compound_317	CCOC(=O)C1(CC1C=C)C(=O)OCC	0.77	1.0
Compound_318	CCC(C(C(=O)O)NSc1ccccc1N(=O)=O)C	0.18	0.0
Compound_319	CC(=O)C1(C)CCOC1=O	0.48	0.0
Compound_320	CCOCCOCCOCC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.23	0.0
Compound_321	CCCCCCCCCC[n+]1ccccc1	0.56	1.0
Compound_322	OCCn1cncc1	0.16	0.0
Compound_323	CCC1CCCCC1O	0.89	1.0
Compound_324	O=CN1CCCC1	0.34	0.0
Compound_325	CC(=O)OCCS(=O)(=O)CCOC(=O)C	0.72	1.0
Compound_326	CC1OC1(C)C=CC1OC1(C)C	0.86	1.0
Compound_327	C[Si](N1CCCCC1)(C)C	0.24	0.0
Compound_328	O=N(=O)c1cc(N=Nc2c(O)c3c(N)cc(cc3cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(c1)N(=O)=O)O	0.98	1.0
Compound_329	O=C1N(N=C(C1N)C(=O)O)c1ccc(cc1)S(=O)(=O)O	0.12	0.0
Compound_330	CCCCC#CC	0.97	1.0
Compound_331	CCCCCCCCC(CO)O	0.94	1.0
Compound_332	O=C1NC(OC1(C)C)(C)C	0.2	0.0
Compound_333	O=C(c1ccc2c(c1)C(=O)c1c(C2=O)cccc1)Nc1cc2c(c3c1C(=O)c1ccccc1C3=O)[nH]c1c2cc(NC(=O)c2ccc3c(c2)C(=O)c2c(C3=O)cccc2)c2c1C(=O)c1c(C2=O)cccc1	0.67	1.0
Compound_334	CCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C	0.28	0.0
Compound_335	C=C[Si](N[Si](C=C)(C)C)(C)C	0.73	1.0
Compound_336	CCn1c(=CC(=Cc2sc3c([n+]2CCCS(=O)(=O)[O-])cc(c(c3)C)C)C)sc2c1cccc2	0.65	1.0
Compound_337	CCC(NC)C	0.17	0.0
Compound_338	Cc1c(ccc(c1C)N=Nc1c(O)ccc2c1cccc2)N=Nc1cccc(c1C)C	0.55	1.0
Compound_339	CC(COc1ccccc1Cc1ccccc1)O	0.95	1.0
Compound_340	CCCCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC	0.99	1.0
Compound_341	N#Cc1cc2ccccc2c2c1cccc2	0.96	1.0
Compound_342	O=c1ccc2c(c1)sc1c(n2)ccc(c1)N(C)C	0.26	0.0
Compound_343	CCNC(=O)c1ccccc1SSc1ccccc1C(=O)NCC	0.3	0.0
Compound_344	c1ccc(cc1)CC1OCC(O1)c1ccccc1	0.81	1.0
Compound_345	CO[Si](O[Si](OC)(OC)OC)(OC)OC	0.93	1.0
Compound_346	C1CCC2C(C1)NCC2	0.1	0.0
Compound_347	CCC(C(O)(C)C)C	0.77	1.0
Compound_348	CCC(=O)CC(c1ccccc1)(C)C	0.91	1.0
Compound_349	c1ccc(cc1)Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)cc(c(c1)Nc1ccccc1)Nc1ccccc1	0.35	0.0
Compound_350	CC(=O)N1CSCC1C(=O)O	0.05	0.0
Compound_351	O=C1CCCC(=O)N1	0.04	0.0
Compound_352	CC1CC(=CC(=O)C1)C	0.64	1.0
Compound_353	Clc1cc(Cl)c2c(c1)C(=O)C(=C1Sc3c(C1=O)cc(c(c3Cl)Cl)Cl)N2	0.71	1.0
Compound_354	COC(=O)C(NC(c1ccccc1)C(=O)[O-])C=C	0.08	0.0
Compound_355	O=C1CCCCC1(C)C	0.41	0.0
Compound_356	CCCCCCC(C(C)C)O	0.67	1.0
Compound_357	O=C(C(c1cccc2c1cccc2)C)OCCN1CCN(CC1)CCOC(=O)C(c1cccc2c1cccc2)C	0.02	0.0
Compound_358	CCC(C1NC(=S)N(C1=O)c1ccccc1)C	0.11	0.0
Compound_359	C1CCC2(CC1)CCNCC2	0.32	0.0
Compound_360	O=C1CS(=O)(=O)c2c1cccc2	0.86	1.0
Compound_361	Oc1cccc2c1n(=O)ccc2	0.61	1.0
Compound_362	ON=Cc1ccc(cc1)N(=O)=O	0.92	1.0
Compound_363	Sc1cccs1	0.99	1.0
Compound_364	OC1=CC(=O)C=C(C1(C)C)O	0.77	1.0
Compound_365	CC(C#N)Cl	0.97	1.0
Compound_366	ClS(=O)(=O)c1ccc(cc1)c1ccccc1	0.99	1.0
Compound_367	CN([Si](N(C)C)(N(C)C)N(C)C)C	0.93	1.0
Compound_368	OC(=O)C1CCC1C(=O)O	0.15	0.0
Compound_369	O=C1N(SN2C(=O)c3c(C2=O)cccc3)C(=O)c2c1cccc2	0.1	0.0
Compound_370	OC1COC(OC1)c1ccccc1	0.61	1.0
Compound_371	CC(CCCCCOC(=O)CCCOc1ccc(cc1Cl)Cl)C	0.88	1.0
Compound_372	CCCCCCCCC=CCCCCCCCC(=O)OCC(C(C(C(CO)O)O)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	0.37	0.0
Compound_373	CCCCCC=C(O)C	0.24	0.0
Compound_374	CC(=O)c1cccc(c1C)C	0.98	1.0
Compound_375	CC(=Cc1ccccc1)C(=O)O	0.66	1.0
Compound_376	CC1(CCOCO1)c1ccccc1	0.95	1.0
Compound_377	CC(CC(OC(=O)CC(S(=O)(=O)[O-])C(=O)OC(CC(C)C)CC(C)C)CC(C)C)C	0.17	0.0
Compound_378	CC(=O)OCCC[Si](Cl)(Cl)C	0.96	1.0
Compound_379	CCCCCCC(CCOC(=O)C)O	0.57	1.0
Compound_380	CCCCCCCCC#COC(=O)OC	0.94	1.0
Compound_381	CC1CCCCC1(C)OC(=O)c1ccccc1C(=O)O	0.28	0.0
Compound_382	CC(=O)OC1CCC2C(C1C)CCC1C2C(=O)CC2(C1CC1C2(N=C(O1)C)C(=O)C)C	0.05	0.0
Compound_383	COc1ccccn1	0.97	1.0
Compound_384	CC(=C)C1CCC(C(C1)O)(C)O	0.21	0.0
Compound_385	NC(C(=O)NC(=O)C)Cc1ccc(cc1)O	0.13	0.0
Compound_386	CCCCC(C(=O)O[Sn](CCCC)(CCCC)CCCC)CC	0.98	1.0
Compound_387	O=CC1CCCCCCCCCCC1	0.97	1.0
Compound_388	C=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_389	O=C1OCCC1Br	0.92	1.0
Compound_390	OC(=O)C=Cc1cccs1	0.85	1.0
Compound_391	C1CCC=CCCC=CC1	0.96	1.0
Compound_392	CN(CCCNc1cccc2c1cccc2)C	0.02	0.0
Compound_393	O=CC(C(C(C(OC(=O)C)COC1OC(C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	0.54	1.0
Compound_394	OCC1CC2CC1CC2	0.96	1.0
Compound_395	CSCCC(C(=O)O)NC(=O)OC(C)(C)C	0.03	0.0
Compound_396	Cc1c(NN=NC#N)cccc1Cl	0.65	1.0
Compound_397	CCC(=Cc1cccc(c1)N(=O)=O)C(=O)O	0.82	1.0
Compound_398	CC1OC1(C)C	0.95	1.0
Compound_399	ClCCC[Si](OCC)(OCC)OCC	0.97	1.0
Compound_400	Cn1c(=O)n(C)c2c(c1=O)n(cn2)CN1CCOCC1	0.01	0.0
Compound_401	NN=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1	0.08	0.0
Compound_402	ON=Cc1ccc2c(n1)cccc2	0.45	0.0
Compound_403	CCCCCCCCCCC(C(C(=O)O)(CCCCCCCCCC)CCCCCCCCCC)(C(=O)O)CCCCCCCCCC	0.12	0.0
Compound_404	CCCCCCCCC(C(=O)O)CC(=O)O	0.15	0.0
Compound_405	CCCCCCCCCCOC(=O)CCC(=O)O	0.67	1.0
Compound_406	CO[Si](CCCOC(=O)C(=C)C)(OC)OC	0.74	1.0
Compound_407	CC(=O)NC(C(=O)Nc1ccc(cc1)N(=O)=O)Cc1ccc(cc1)O	0.2	0.0
Compound_408	Cc1c(N)c(C)c(c(c1C)N)C	0.99	1.0
Compound_409	Nc1cccc2c1ccnc2	0.73	1.0
Compound_410	NNC(=O)C[n+]1ccccc1	0.13	0.0
Compound_411	O=C(C(C)C)OC(C1CCC(=CC1)C)(C)C	0.31	0.0
Compound_412	CCOC(=O)C(C(=O)OCC)(CCC#N)CCC#N	0.82	1.0
Compound_413	COC(=O)C1(C)CC1(Cl)Cl	0.88	1.0
Compound_414	OC(=O)C1(C)CC1(Cl)Cl	0.82	1.0
Compound_415	C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1	0.98	1.0
Compound_416	C[Si]([Si](C)(C)C)(C)C	0.89	1.0
Compound_417	CCCCCCCCCCCCCCCCCCCO	0.98	1.0
Compound_418	Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl	1.0	1.0
Compound_419	OS(=O)(=O)CCCN1CCCCC1	0.16	0.0
Compound_420	Cl[Sn](c1ccccc1)(c1ccccc1)Cl	0.99	1.0
Compound_421	O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O	0.08	0.0
Compound_422	O=C1OCC(C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O	0.1	0.0
Compound_423	Clc1ccc2c(c1)ccc(c2)Cl	0.99	1.0
Compound_424	Fc1ccc(cc1)C(=O)c1ccc(cc1)Br	0.99	1.0
Compound_425	c1ccc(cc1)P(c1ccccc1)CP(c1ccccc1)c1ccccc1	0.99	1.0
Compound_426	CCCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC	0.99	1.0
Compound_427	CC(=CCCC1=CCS(=O)(=O)C1)C	0.33	0.0
Compound_428	CC(C(C)C)S	0.96	1.0
Compound_429	Cl[SiH](c1ccccc1)c1ccccc1	0.99	1.0
Compound_430	CC(=O)OCCC[Si](Cl)(Cl)Cl	0.98	1.0
Compound_431	ClC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.99	1.0
Compound_432	CCC(OC)O	0.86	1.0
Compound_433	O=CC1=CCCCC1	0.66	1.0
Compound_434	Cc1c(O)ccc(c1C)O	0.99	1.0
Compound_435	Clc1c(Cl)c(Cl)c(c2c1cccc2Cl)Cl	1.0	1.0
Compound_436	Clc1c(Cl)cc2c(c1Cl)cccc2	1.0	1.0
Compound_437	CCCCCCCCCc1ccccc1OS(=O)(=O)O	0.25	0.0
Compound_438	CC(c1cc2ccccc2c(c1C(C)C)S(=O)(=O)[O-])C	0.89	1.0
Compound_439	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C(O)C)O	0.33	0.0
Compound_440	ClCc1c(Cl)cc(cc1Cl)Cl	0.77	1.0
Compound_441	OC(=O)CS(=O)(=O)c1ccccc1C(=O)O	0.14	0.0
Compound_442	O=C(C1CC2CC1C=C2)OCC1CC2CC1C=C2	0.93	1.0
Compound_443	Cc1cc(N)c(cc1N)Cl	0.97	1.0
Compound_444	CC[Si](OC)(OC)OC	0.95	1.0
Compound_445	Brc1ccc2c(c1Br)c(OS(=O)(=O)[O-])c1c3c2ccc2c3c(cc1)c1c(c2OS(=O)(=O)[O-])cccc1	0.98	1.0
Compound_446	O=c1c2ccc3c(c2c(=O)c2c1cccc2)[nH]c1c([nH]3)c2c(=O)c3cccc(c3c(=O)c2cc1)O	0.6	1.0
Compound_447	CCCCCCCCCCCCCCCC(=O)OC1CCCCC1	0.96	1.0
Compound_448	ClC(C(C(=O)O)N)c1ccccc1	0.09	0.0
Compound_449	CCOC(=O)N=NC(=O)OCC	0.29	0.0
Compound_450	CCCCCC(Br)C	0.98	1.0
Compound_451	N#N=NC1(C(=O)C)C(O)CC2C1(C)CC(=O)C1C2CCC2C1(C)CCC(C2)O	0.03	0.0
Compound_452	CCOP(=S)(c1ccccc1)Cl	0.95	1.0
Compound_453	CCCCCC1CC1C(=O)O	0.29	0.0
Compound_454	CC1CCC(=O)N1C	0.34	0.0
Compound_455	CC1=NN(C(=O)C1N=Nc1cc(ccc1S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)Cl)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]	0.87	1.0
Compound_456	NC(=O)c1ccc[n+](c1)Cc1ccccc1	0.03	0.0
Compound_457	OCCNC(=O)c1ccccc1NC(=O)OCC	0.02	0.0
Compound_458	CC1=NN(C(=O)C1N=Nc1cc(ccc1O)S(=O)(=O)N)c1ccccc1	0.2	0.0
Compound_459	Clc1ccc(cc1)C(c1ccccc1)N	0.94	1.0
Compound_460	OCC(COc1c(Cl)cc(cc1Cl)Cl)O	0.26	0.0
Compound_461	OCC1OC(CC1O)n1cc(CO)c(=O)[nH]c1=O	0.0	0.0
Compound_462	Nc1nc(nc(n1)N)c1cccc(c1)c1nc(N)nc(n1)N	0.93	1.0
Compound_463	CCN(c1cccc(c1)S(=O)(=O)[O-])CC	0.83	1.0
Compound_464	C1C(C1c1ccccc1)c1ccccc1	0.97	1.0
Compound_465	CN(C(=O)N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C	0.63	1.0
Compound_466	Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)OP(=O)([O-])[O-]	0.94	1.0
Compound_467	Oc1ccc(cc1N=Nc1c(O)ccc2c1cccc2)S(=O)(=O)[O-]	0.97	1.0
Compound_468	O1CC1CN(c1ccccc1)CC1OC1	0.56	1.0
Compound_469	CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2OC(=O)C)C)C1)C	0.37	0.0
Compound_470	Clc1ccc(c(c1)N)F	0.95	1.0
Compound_471	n1ccc(cc1)C=Cc1ccncc1	0.97	1.0
Compound_472	C(OB1OCCO1)COB1OCCO1	0.96	1.0
Compound_473	OP(=O)(Oc1cccc2c1cccc2)O	0.86	1.0
Compound_474	Brc1cc(Br)cc(c1OCC1OC1)Br	0.95	1.0
Compound_475	CCOC(=O)CC(N)C	0.48	0.0
Compound_476	Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(c(c1)Cl)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(Cl)ccc1Cl)Cl	0.31	0.0
Compound_477	C(CCCC[n+]1csc2c1cccc2)CCCCC[n+]1csc2c1cccc2	0.34	0.0
Compound_478	OCC1OC(Oc2ccccc2)C(C(C1O)O)O	0.05	0.0
Compound_479	COc1ccc(cc1)C=Cc1ccccc1	0.86	1.0
Compound_480	CC(COC(=O)C)CCC1C2CCC(C1(C)C)C2	0.5	0.0
Compound_481	CC(COc1ccc(cc1Cl)Cl)O	0.92	1.0
Compound_482	Cc1ccc2c(c1)ccc([n+]2C)C=c1ccn(c2c1cccc2)C	0.3	0.0
Compound_483	ClCCCN1c2cc(ccc2Sc2c1cccc2)C(F)(F)F	0.45	0.0
Compound_484	SC1CCCC1	0.89	1.0
Compound_485	CC1(Br)CNC(=O)NC1=O	0.04	0.0
Compound_486	CN(Cc1ccccc1Br)C	0.3	0.0
Compound_487	CCCC=C(C(=O)O)CC	0.36	0.0
Compound_488	CCC=NNc1ccccc1	0.6	1.0
Compound_489	Clc1c(Cl)cc2c(c1Cl)c(=O)c1c(c2=O)c2[nH]c3ccc4c(c3[nH]c2cc1)c(=O)c1c(c4=O)cccc1	0.56	1.0
Compound_490	CCCCCCCCCCCCc1ccc(c(c1)S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.79	1.0
Compound_491	Clc1ccc2c(c1Cl)C(=O)c1c3c2ccc2c3c(cc1)c1c3c2ccc2c3c(cc1)c1c(C2=O)cccc1	0.99	1.0
Compound_492	OS(=O)(=O)c1ccccc1Nc1ccc(cc1)C(=C1C=CC(=Nc2ccccc2)C=C1)c1ccc(cc1)Nc1ccccc1S(=O)(=O)O	0.31	0.0
Compound_493	Cc1cc(ccc1N)C(=C1C=CC(=Nc2ccc3c(c2S(=O)(=O)[O-])cccc3)C=C1)c1ccc(cc1)Nc1ccc2c(c1S(=O)(=O)[O-])cccc2	0.91	1.0
Compound_494	CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C	0.44	0.0
Compound_495	C=C1C=CC(=[N+](c2ccc(cc2)N)c2ccc(cc2)N)C=C1	0.66	1.0
Compound_496	FC(=C(OC(C(I)(F)F)(F)F)F)F	0.91	1.0
Compound_497	O=C1SCCC1N	0.05	0.0
Compound_498	CC1=CCC(O)C(=C)C2C(CC1)C(C2)(C)C	0.13	0.0
Compound_499	COC(=NC#N)c1ccccc1	0.28	0.0
Compound_500	OC1C(COS(=O)(=O)c2ccc(cc2)C)OC(C1O)n1cnc2c1ncnc2N	0.26	0.0
Compound_501	CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CCCC)CC	0.11	0.0
Compound_502	CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)[O-])c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)C=C1)Cc1cccc(c1)S(=O)(=O)[O-]	0.54	1.0
Compound_503	CC1CC2OC2CC1COC(=O)CCCCC(=O)OCC1CC2OC2CC1C	0.68	1.0
Compound_504	Oc1ccc(cc1)C(c1ccccc1)C	0.95	1.0
Compound_505	CCCCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C	0.28	0.0
Compound_506	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C=Cc1ccccc1)C)C	0.85	1.0
Compound_507	CCCC[Sn](OC(=O)c1ccncc1)(CCCC)CCCC	0.72	1.0
Compound_508	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O	0.88	1.0
Compound_509	FP(c1ccccc1)(c1ccccc1)(F)F	0.99	1.0
Compound_510	CCOC(=O)c1c(C)onc1c1ccccc1	0.44	0.0
Compound_511	SCC1NC(=O)OC1=O	0.02	0.0
Compound_512	CCC(C(c1ccccc1)(c1ccccc1)CC(NC)C)OC(=O)C	0.51	1.0
Compound_513	NC(=N)NCC(C(=O)O)N	0.02	0.0
Compound_514	ON=CCCC=NO	0.33	0.0
Compound_515	[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccccc1)n1nc2c(n1)c1ccc(cc1cc2)S(=O)(=O)[O-]	0.97	1.0
Compound_516	O1CC1COc1nc(OCC2OC2)nc(n1)OCC1OC1	0.09	0.0
Compound_517	FC=CF	0.77	1.0
Compound_518	ClC([SiH2]CCCOC(C(F)F)(F)F)Cl	0.88	1.0
Compound_519	C[Si]1(C)O[Si](O[Si](O[Si](O1)(C)C)(C)C)(c1ccccc1)c1ccccc1	0.95	1.0
Compound_520	ClCC(=O)OCCC(C)C	0.97	1.0
Compound_521	NN=C(N(N)N)N	0.37	0.0
Compound_522	CCCC(=O)OCC(COC(=O)CCC)(C)C	0.73	1.0
Compound_523	COCCOCC	0.96	1.0
Compound_524	O=C(C(CSSCC(C(=O)Nc1ccc2c(c1)cccc2)N)N)Nc1ccc2c(c1)cccc2	0.08	0.0
Compound_525	CC=Nc1ccccc1	0.52	1.0
Compound_526	O=C1OC(=O)C2C1CC1C2C(=O)OC1=O	0.27	0.0
Compound_527	Nc1ccc(c(c1)N)N=Nc1cc(cc(c1O)N(=O)=O)S(=O)(=O)[O-]	0.94	1.0
Compound_528	COc1c(cc(cc1C(C)(C)C)N(=O)=O)N(=O)=O	0.97	1.0
Compound_529	ClC(=O)OCC1CCCCC1	0.92	1.0
Compound_530	Oc1ccc(c(c1N=Nc1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(S(=O)(=O)[O-])c(cc2)C)O)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.94	1.0
Compound_531	CN(c1c(C)cc(cc1C)O)C	0.91	1.0
Compound_532	CC(C(C(=O)O)Nc1ccc(cc1N(=O)=O)N(=O)=O)C	0.28	0.0
Compound_533	CSc1sc2c([n+]1C)ccc(c2)N(=O)=O	0.91	1.0
Compound_534	Cn1nnnc1C	0.49	0.0
Compound_535	COc1c(OC)cccc1O	0.67	1.0
Compound_536	O=C(N([Si](C)(C)C)c1ccccc1)Nc1ccccc1	0.96	1.0
Compound_537	O=C(OCc1ccccc1)NCCCCC(C(=O)O)N	0.03	0.0
Compound_538	CCN(CCC1(CCC(=O)NC1=O)c1ccccc1)CC	0.01	0.0
Compound_539	N#COc1ccc(cc1)C(c1ccc(cc1)OC#N)(C)C	0.98	1.0
Compound_540	C=CC=C(Cl)Cl	0.99	1.0
Compound_541	CCOC(=O)C=CCBr	0.98	1.0
Compound_542	CCCC(=O)OC1CC(C)CCC1C(C)C	0.63	1.0
Compound_543	O=C(CCc1ccco1)CCc1ccco1	0.82	1.0
Compound_544	CCC1CCCCN1	0.36	0.0
Compound_545	COC(=O)CC(O)C	0.78	1.0
Compound_546	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN(C)C)O	0.15	0.0
Compound_547	BrCCC=CC1CC1	0.56	1.0
Compound_548	CCOC(=O)C1CCCN(C1)C	0.16	0.0
Compound_549	Oc1c2ncnc2[nH]cn1=O	0.02	0.0
Compound_550	CCC(OOC(CCC(OOC(CC)(C)C)(C)C)(C)C)(C)C	0.94	1.0
Compound_551	OC(C(c1ccc(cc1)O)O)c1ccc(cc1)O	0.45	0.0
Compound_552	OC1CC2C(C1O)(C)CCC1C2CCc2c1ccc(c2)OC1CCCC1	0.28	0.0
Compound_553	CCCCC(COC(=O)c1ccccc1C(=O)OC1CCCCC1)CC	0.92	1.0
Compound_554	CCCCC(COB(OCC(CCCC)CC)OCC(CCCC)CC)CC	0.99	1.0
Compound_555	CCCCCCCCCCCCOB(OCCCCCCCCCCCC)OCCCCCCCCCCCC	0.99	1.0
Compound_556	ClC(=O)c1cc(ccc1C(=O)Cl)C(=O)Cl	0.98	1.0
Compound_557	CCOC(=O)C(N=NC(C(=O)OCC)(C)C)(C)C	0.36	0.0
Compound_558	OC1CCC2(C(=CCC3C2CCC2(C3CC=C2C(=O)C)C)C1)C	0.4	0.0
Compound_559	CC(=O)OC1CCC2C1(C)CCC1C2CCC2=C(C(=O)CCC12)Cl	0.93	1.0
Compound_560	Oc1ccc(c(c1)O)C(=NNc1ccc(cc1N(=O)=O)N(=O)=O)C	0.55	1.0
Compound_561	N#CCCCN(CC)CC	0.76	1.0
Compound_562	O=CNC(C(=O)O)CC(C)C	0.04	0.0
Compound_563	CC(C(C(C)(C)C)O)C	0.82	1.0
Compound_564	O=C1NC(=O)CC1(C)c1ccccc1	0.06	0.0
Compound_565	c1ccc(cc1)c1ccc(cc1)OCC1OC1	0.97	1.0
Compound_566	NN=C(C(=NN)c1ccccc1)c1ccccc1	0.51	1.0
Compound_567	CC1=NN(C(=O)C1C=C1C(=NN(C1=O)c1ccccc1)C)c1ccccc1	0.06	0.0
Compound_568	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C(C)C)C)C	0.43	0.0
Compound_569	O=CC(=CCC12OC(C3C42Oc2c(C(=O)C4=CC(C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)C	0.64	1.0
Compound_570	CCC(C(=O)C)CC	0.95	1.0
Compound_571	CCCCCC(C(=O)C)C	0.82	1.0
Compound_572	CCC(=O)C(CC)CC	0.76	1.0
Compound_573	CCCCCCCCC(=O)CCC	0.96	1.0
Compound_574	CNP(=S)(NC)NC	0.85	1.0
Compound_575	CCCCC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.19	0.0
Compound_576	CCCCCCCCC=CCCCCCCCC(=O)NCC(=O)O	0.1	0.0
Compound_577	ClC([Si](C(Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl	0.98	1.0
Compound_578	OS(=O)(=O)Oc1ccc2c(c1)cccc2	0.76	1.0
Compound_579	FC(Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OC(F)(F)F)(F)F	0.96	1.0
Compound_580	OC(=O)Cc1ccc(cc1N(=O)=O)C(F)(F)F	0.52	1.0
Compound_581	C=C[Si]1(C)N[Si](C)(C=C)N[Si](N[Si](N1)(C)C=C)(C)C=C	0.88	1.0
Compound_582	[O-]C(=NO)C(=O)[O-]	0.09	0.0
Compound_583	O=C1C=CC2(C(=C1)C(=CC1C2CCC2(C1CCC2C(=O)C)C)Cl)C	0.64	1.0
Compound_584	CCN(c1cc2[o+]c3cc(N)ccc3nc2cc1C)CC	0.37	0.0
Compound_585	Clc1ccc(cc1)C=Cc1ccccc1	0.94	1.0
Compound_586	CCCCCCCCCCCCCCCCCCOCC(OCCCCCCCCCCCCCCCCCC)CO	0.92	1.0
Compound_587	CC(C#N)(CCl)Cl	0.97	1.0
Compound_588	NOc1ccccc1	0.85	1.0
Compound_589	CCCCCCOP(OCCCCCC)OCCCCCC	0.99	1.0
Compound_590	CCN(C(=S)SCNC(=S)Nc1ccccc1)CC	0.47	0.0
Compound_591	CC(=O)OC1CC2CC1C=C2	0.98	1.0
Compound_592	OC1C2OP(=O)(O)OCC2OC1n1cnc2c1nc(N)[nH]c2=O	0.01	0.0
Compound_593	CC(CN1CCN(CC1)CC(O)C)O	0.05	0.0
Compound_594	FC(C(Oc1ccc(cc1)C)(F)F)F	0.97	1.0
Compound_595	C=CC1(C)CCC(=CC1)C	0.51	1.0
Compound_596	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC1C2(OC(O1)Cc1ccccc1)C(=O)C)C)C	0.36	0.0
Compound_597	OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)NCCS(=O)(=O)[O-])C)C)C	0.06	0.0
Compound_598	CCC(=O)C1OC1C	0.69	1.0
Compound_599	CCNc1ccc(cc1[N+]#N)C	0.76	1.0
Compound_600	CCCCCCCCCCCCCc1nc(N)nc(n1)N	0.54	1.0
Compound_601	ClCC(=O)C(C(=O)OC)C(=O)CCl	0.66	1.0
Compound_602	OCC=Cc1cc(OC)c(c(c1)OC)OC	0.55	1.0
Compound_603	CC(CC(C(=O)NCC(=O)NCC(=O)O)N)C	0.01	0.0
Compound_604	O=C(C(=C)C)OCCCOC(=O)C(=C)C	0.77	1.0
Compound_605	CCCCCCC(=O)OCC(=O)C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.82	1.0
Compound_606	CC(=O)c1c(=O)oc2c(c1O)cccc2	0.89	1.0
Compound_607	Fc1cccc(c1)S	0.97	1.0
Compound_608	Fc1ccc(cc1)C=C1OC(=O)c2c1cccc2	0.96	1.0
Compound_609	CC(C#N)CO	0.92	1.0
Compound_610	CC1OC(OC(C1)(C)C)c1ccccc1	0.87	1.0
Compound_611	O=CNCCCCC(C(=O)O)NC(=O)OC(C)(C)C	0.01	0.0
Compound_612	CC(=O)Oc1c(N(=O)=O)c(C)c(cc1C(C)(C)C)N(=O)=O	0.85	1.0
Compound_613	CNC(=O)C(=C)C	0.75	1.0
Compound_614	COC1NC(=O)NC1OC	0.11	0.0
Compound_615	OC(=O)C(c1ccccc1)C1CCCCC1	0.1	0.0
Compound_616	OC(=O)C(c1cccs1)(C1CCCC1)O	0.09	0.0
Compound_617	CCCCCCOP(=O)(O)O	0.93	1.0
Compound_618	OC(=O)C(c1ccccc1)C1CCCC1	0.35	0.0
Compound_619	C=C[Si]1(C)O[Si](C)(C=C)O[Si](O1)(C)C=C	0.66	1.0
Compound_620	FC(c1ccc(cc1)C)(F)F	0.83	1.0
Compound_621	CCCC[P+](Cc1ccc(cc1)N(=O)=O)(CCCC)CCCC	0.64	1.0
Compound_622	COC(=O)c1occc1C	0.37	0.0
Compound_623	CC[N+](Cc1ccccc1)(C)C	0.08	0.0
Compound_624	CC(CCl)CC#N	0.93	1.0
Compound_625	CCCCCCCCC=CCCCCCCCC[N+](Cc1ccccc1)(CCO)CCO	0.46	0.0
Compound_626	NNC(=O)C(Cc1ccc(cc1)O)N	0.09	0.0
Compound_627	O=C(NC(C(=O)N1CCCC1C(=O)O)Cc1ccccc1)OCc1ccccc1	0.01	0.0
Compound_628	CC(CC(C(=O)O)NSc1ccccc1N(=O)=O)C	0.15	0.0
Compound_629	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)CCC(=O)O)C)C	0.14	0.0
Compound_630	FC(S(=O)(=O)Cl)F	0.97	1.0
Compound_631	CC(CCCC(O)C)C	0.33	0.0
Compound_632	N#CCCCCN1CCCCC1	0.39	0.0
Compound_633	CC=CN=C=O	0.53	1.0
Compound_634	CC1CC(O)OC(O1)C	0.93	1.0
Compound_635	CC(=O)C=CC(=O)O	0.69	1.0
Compound_636	CCO[Si](O[Si](OCC)(OCC)OCC)(O[Si](OCC)(OCC)OCC)OCC	0.95	1.0
Compound_637	ClC(=O)C1CCCC1	0.97	1.0
Compound_638	COC(=O)C=C(OC(=O)C)C	0.27	0.0
Compound_639	CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC[N+](N)(C)C	0.68	1.0
Compound_640	C[NH2+]CCCl	0.28	0.0
Compound_641	CCCC=CCCO	0.98	1.0
Compound_642	O=CC(C(C)C)C	0.97	1.0
Compound_643	CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC=C1C2CC(C2=CC(=O)CCC12C)F	0.53	1.0
Compound_644	Fc1c(c2c(F)c(F)c(c(c2F)F)N(=O)=O)c(F)c(c(c1F)N(=O)=O)F	0.95	1.0
Compound_645	OC(=O)C(C(c1ccc(c(c1)O)O)O)N	0.05	0.0
Compound_646	OCC1OC(C(C1O)O)n1cnc2c1ncnc2N(C)C	0.01	0.0
Compound_647	CC(=O)NCC(=O)N	0.02	0.0
Compound_648	OC1CCC=C1	0.95	1.0
Compound_649	CC(C(C(=O)O)NSc1ccccc1N(=O)=O)C	0.23	0.0
Compound_650	COC(N(C)C)N(C)C	0.41	0.0
Compound_651	CCCCCC(C(=O)O)C	0.89	1.0
Compound_652	OC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccccc1	0.03	0.0
Compound_653	COc1nc(nc(n1)Oc1ccccc1)Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])Nc1nc(OC)nc(n1)Oc1ccccc1	0.93	1.0
Compound_654	C=CP(=O)(O)O	0.46	0.0
Compound_655	CC1Cc2c(O1)cccc2	0.99	1.0
Compound_656	CNP(=O)(Oc1ccccc1)NC	0.91	1.0
Compound_657	CC1CCC(=O)C1	0.79	1.0
Compound_658	CCOC(N(C)C)OCC	0.67	1.0
Compound_659	CC(=O)O[Si](c1ccccc1)(c1ccccc1)OC(=O)C	0.92	1.0
Compound_660	CCN1CN1CC	0.48	0.0
Compound_661	OC(C(F)(F)F)NC(=O)OCc1ccccc1	0.23	0.0
Compound_662	CCCCCCCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.96	1.0
Compound_663	Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)OC1OC(C(=O)[O-])C(C(C1O)O)O	0.35	0.0
Compound_664	Clc1ccc(c(c1)N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2NS(=O)(=O)c1ccc(cc1)C)S(=O)(=O)[O-])OCc1ccccc1	0.84	1.0
Compound_665	NC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1	0.01	0.0
Compound_666	CCCCC(COP(=O)(c1ccccc1)OCC(CCCC)CC)CC	0.96	1.0
Compound_667	CCC(=O)C=Cc1ccccc1	0.97	1.0
Compound_668	CC(=O)C=Cc1ccc(cc1)Cl	0.9	1.0
Compound_669	CCC(C(C(=O)O)NC(=O)OCc1ccccc1)C	0.04	0.0
Compound_670	CC(C(=O)c1ccccc1)Br	0.99	1.0
Compound_671	Oc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N(=O)=O)Nc1ccccc1	0.94	1.0
Compound_672	CCNc1cc2[o+]c3cc(NCC)c(cc3c(c2cc1C)c1ccccc1C(=O)OC)C	0.36	0.0
Compound_673	CCCCCCCCCCCC[Si](OC)(OC)OC	1.0	1.0
Compound_674	NCCC[Si](OCCOC)(OCCOC)OCCOC	0.15	0.0
Compound_675	NCCNCCC[Si](OC)(C)C	0.13	0.0
Compound_676	CCCCCCCCCCCCCCCCCC[Si](OC)(OC)OC	1.0	1.0
Compound_677	CC[n+]1c(C=CC=CC=CC=c2sc3c(n2CC)cccc3)sc2c1cccc2	0.2	0.0
Compound_678	CCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCC	0.83	1.0
Compound_679	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC	0.88	1.0
Compound_680	CC[Si](Cl)(Cl)C	0.99	1.0
Compound_681	OCC(C(=O)O)NC(=O)C(Cl)Cl	0.03	0.0
Compound_682	CC(CN1CCOCC1)O	0.11	0.0
Compound_683	CC(c1ccccc1)CCc1ccccc1	0.74	1.0
Compound_684	OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CCC1=CC(=O)CCC21C)F)(C)C	0.14	0.0
Compound_685	CC(=O)OC1CCC2(C(C1)(O)C(F)CC1C2CCC2(C1CC(C2(O)C(=O)C)C)C)C	0.21	0.0
Compound_686	OCC(=O)C12OC(OC1CC1C2(C)CCC2C1CC(C1=CC(=O)CCC21C)F)(C)C	0.22	0.0
Compound_687	CC(C(=O)O)CC(C(=O)O)C	0.29	0.0
Compound_688	OCCCN1C(C)CCC1C	0.14	0.0
Compound_689	CC[n+]1ccccc1	0.74	1.0
Compound_690	Cc1cc(O)cc(c1)C(C)C	0.95	1.0
Compound_691	O=C1C=CC2(C(=C1)C(C)CC1C2(F)C(O)CC2(C1CCC2C(=O)C)C)C	0.13	0.0
Compound_692	Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)[O-])O)N=Nc1ccc(cc1)S(=O)(=O)O	0.97	1.0
Compound_693	CC(COCC1CO1)C	0.81	1.0
Compound_694	COc1ccc(cc1)CC(c1ccccc1)C(=O)OCC[NH+](CC)CC	0.24	0.0
Compound_695	C[N+](CCOC(c1ccccc1)c1ccccc1)(C)C	0.02	0.0
Compound_696	CCCCCCCCCCCCCCCCCl	0.98	1.0
Compound_697	CC(=O)CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1CC(=C3C(C1CC2)(C)CCCC3)OC(=O)C)C	0.07	0.0
Compound_698	CCOC(=O)C(N)C	0.33	0.0
Compound_699	CCCCCC(CC)Cl	1.0	1.0
Compound_700	COCC(C(=O)OC)C	0.64	1.0
Compound_701	CC(O[Si](OC(C)C)(OC(C)C)OC(C)C)C	0.97	1.0
Compound_702	CC(C(=O)NC(C(=O)O)Cc1ccccc1)N	0.01	0.0
Compound_703	CCCCCCCCOP(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_704	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCOP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O	0.01	0.0
Compound_705	OC(c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F	0.95	1.0
Compound_706	Clc1c[nH]c(=O)[nH]c1=O	0.03	0.0
Compound_707	C[Si](NCCN[Si](C)(C)C)(C)C	0.47	0.0
Compound_708	C=CSc1ccccc1	0.9	1.0
Compound_709	N#CC=Cc1cccc(c1)N	0.94	1.0
Compound_710	CSCCC(C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C	0.03	0.0
Compound_711	CC(Cc1ccccc1)Br	0.98	1.0
Compound_712	CC(=O)OC1CC2(C)C(C3C1(F)C1(C)C=CC(=O)C=C1CC3)CCC2(O)C(=O)C(O)C	0.2	0.0
Compound_713	CCCCCCCCCCCCC(=O)CCCCCCCCCCCC	0.96	1.0
Compound_714	CC(=N)CC#N	0.13	0.0
Compound_715	CC1=NN(C(=O)C1)c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O	0.23	0.0
Compound_716	CCCCC(COP(Oc1ccccc1)OCC(CCCC)CC)CC	0.98	1.0
Compound_717	CC(CC(=NCCCCCCN=C(CC(C)C)C)C)C	0.29	0.0
Compound_718	[O-]S(=O)(=O)c1ccccc1C=Nc1ccc(cc1)Nc1ccccc1	0.83	1.0
Compound_719	CCn1ccc(=CC=C(c2cc[n+](c3c2cccc3)CC)C=Cc2cc[n+](c3c2cccc3)CC)c2c1cccc2	0.29	0.0
Compound_720	c1ccc(cc1)Nc1cc2c(cc1Nc1ccccc1)nc1c([n+]2c2ccccc2)cc(c(c1)Nc1ccccc1)Nc1ccccc1	0.35	0.0
Compound_721	OCOCC(C)C	0.97	1.0
Compound_722	O=C(C=Cc1ccccc1)OOC(C)(C)C	0.7	1.0
Compound_723	O=C1N(Cc2c1cc(c(c2)Cl)S(=O)(=O)N)C1CCCCC1	0.04	0.0
Compound_724	O=N(=O)c1ccc(nc1)SSc1ccc(cn1)N(=O)=O	0.89	1.0
Compound_725	OC(=O)C(Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C	0.02	0.0
Compound_726	OCCC1CC=C(C1(C)C)C	0.05	0.0
Compound_727	CC(=O)OCCC1CC(=O)C(C1(C)C)C	0.58	1.0
Compound_728	CC(CCCC(C1CCC2C1(C)CCC1C2CC(=C2C1(C)CCC(C2)OC(=O)C)N(=O)=O)C)C	0.55	1.0
Compound_729	C=C[Si](O[Si](C=C)(C)C)(O[Si](C=C)(C)C)C	0.44	0.0
Compound_730	CCC(c1ccccc1)c1ccccc1	0.94	1.0
Compound_731	Oc1ccc(c(c1)O)N=Nc1ccccc1O	0.13	0.0
Compound_732	OC(S(=O)(=O)O)c1ccncc1	0.21	0.0
Compound_733	C[NH+](C1CC[NH+](CC1)Cc1ccccc1)C	0.07	0.0
Compound_734	Clc1cccc2c1C(=O)c1c(C2)cccc1	0.99	1.0
Compound_735	Clc1ccc2c(c1)Cc1c(C2=O)cccc1	0.99	1.0
Compound_736	O=CC=CC1=C(C)CCCC1(C)C	0.96	1.0
Compound_737	CC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC(=O)c1ccccc1	0.94	1.0
Compound_738	CNc1ccc(cc1C(=O)c1ccccc1)N(=O)=O	0.97	1.0
Compound_739	BrCC(=O)NC(NC(=O)CBr)C	0.2	0.0
Compound_740	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC1C2(OC(O1)(C)C)C(=O)C)C)C	0.58	1.0
Compound_741	CC(=O)OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CC=C2C(=O)C)C)C	0.67	1.0
Compound_742	COC(=O)CCC(C1CCC2C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)O)C	0.1	0.0
Compound_743	OC(=O)CCCOOC(=O)O	0.1	0.0
Compound_744	NCC(=O)NC(C(=O)O)CC(=O)N	0.01	0.0
Compound_745	c1ccc(cc1)c1ccc(cc1)[Si](c1ccc(cc1)c1ccccc1)(c1ccccc1)c1ccccc1	0.98	1.0
Compound_746	CC(=O)OOS(=O)(=O)C1CCCCC1	0.44	0.0
Compound_747	Oc1ccc2c(c1N=Nc1cc(cc(c1O)N(=O)=O)S(=O)(=O)[O-])cccc2	0.99	1.0
Compound_748	CC(=O)OC1C(OC(=O)C)C(OC1n1cnc2c1ncnc2O)COC(=O)C	0.08	0.0
Compound_749	CCCCCCCCC(O)C	0.89	1.0
Compound_750	CCCSC=CSCCC	0.92	1.0
Compound_751	Brc1ccncc1	1.0	1.0
Compound_752	OC1CCCNC1	0.07	0.0
Compound_753	O=C1C=CC2(C(=C1)C(F)CC1C2C(O)CC2(C1CC(C2(O)C(=O)COC(=O)C(C)(C)C)C)C)C	0.26	0.0
Compound_754	CC(OC1CCCO1)(C)C	0.61	1.0
Compound_755	C1CCC(OC1)OCCc1ccccc1	0.95	1.0
Compound_756	CCOC(=O)C=Cc1ccc(cc1)OC	0.98	1.0
Compound_757	O=C(C=CC(=O)O)OOC(C)(C)C	0.17	0.0
Compound_758	O=CC=CC=CC=O	0.82	1.0
Compound_759	NCCCC(=O)N	0.31	0.0
Compound_760	CC(C(=O)NC(C(=O)O)Cc1c[nH]cn1)N	0.01	0.0
Compound_761	O=C(C(=C)C)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)C(=C)C)(C)C	0.97	1.0
Compound_762	CCO[Si](C)(C)C	0.87	1.0
Compound_763	CCCO[Si](C)(C)C	0.87	1.0
Compound_764	Fc1ccc(cc1)[I+]c1ccc(cc1)F	0.99	1.0
Compound_765	c1ccc(cc1)[Si](c1ccccc1)(c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_766	C[Si](O[Si](Cc1ccccc1)(C)C)(Cc1ccccc1)C	0.78	1.0
Compound_767	BrCCSc1ccccc1	0.94	1.0
Compound_768	COc1ccc(cc1C(=O)O)S(=O)(=O)CC	0.23	0.0
Compound_769	CCCCC(C=C)O	0.85	1.0
Compound_770	OCc1cc(O)c(c(c1Br)Br)O	0.92	1.0
Compound_771	CCCCC(C1OCC(CO1)O)CC	0.91	1.0
Compound_772	CC1(CCC(=CO1)C)C=O	0.68	1.0
Compound_773	COC(=O)C1(CO)C2CC(C34C1(CC[N+]4(CC2=CC)C)c1ccccc1N3)O	0.0	0.0
Compound_774	CC1Cc2c(N1)cccc2	0.08	0.0
Compound_775	OC(=O)C(CC(=O)O)SC(C(=O)O)CC(=O)O	0.14	0.0
Compound_776	CC(=O)N(C(=O)C)N=C1CC(Oc2c1cccc2)c1ccccc1	0.04	0.0
Compound_777	Clc1ccc(cc1)OC(=O)c1ccccc1	0.99	1.0
Compound_778	SCC(C(=O)O)NCC(C(=O)O)N	0.02	0.0
Compound_779	C=Cc1ccc(cc1)C(=O)OCC1OC1	0.97	1.0
Compound_780	COC(=O)C1COC(C1=O)C	0.27	0.0
Compound_781	N#CC1CCC1C#N	0.86	1.0
Compound_782	N#Cc1c(F)c(F)c(c(c1F)F)C#N	0.73	1.0
Compound_783	COC(=O)CC(C(=O)O)N	0.02	0.0
Compound_784	C=CCOC=O	0.98	1.0
Compound_785	CCCC(C(CC)C)O	0.73	1.0
Compound_786	CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC	0.99	1.0
Compound_787	OC1CCC2(C(=CCC3C2CCC2(C3CC3(C2(O3)C(=O)C)C)C)C1)C	0.36	0.0
Compound_788	Oc1ccc2c(c1)Sc1c(N2)cccc1	0.84	1.0
Compound_789	CCCCCCOC1CCCCO1	0.95	1.0
Compound_790	COC(=O)COc1ccc2c(c1)cccc2	0.95	1.0
Compound_791	[O-]C(=O)C1=NN(C(=O)C1N=Nc1ccccc1)c1ccc(cc1)S(=O)(=O)[O-]	0.91	1.0
Compound_792	OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2Cl	0.03	0.0
Compound_793	CC(C(c1ccc(cc1)Cl)C#N)C	0.96	1.0
Compound_794	CCC(CC(C1CCCCC1)(C)C)O	0.83	1.0
Compound_795	CC(=O)C=C1C=C(C)CC(C1)(C)C	0.96	1.0
Compound_796	Clc1cccc2c1cc1ccccc1c2	1.0	1.0
Compound_797	CC(C(c1cccnc1)(O)C)(c1cccnc1)O	0.48	0.0
Compound_798	Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)[O-])c(O)cc(c2)S(=O)(=O)[O-]	0.98	1.0
Compound_799	ClS(=O)(=O)Cc1ccccc1	0.95	1.0
Compound_800	CCCCCCC(CCC)O	0.91	1.0
Compound_801	CCC(OC(=O)CC(C)C)C	0.83	1.0
Compound_802	C=CC(=O)OC(=O)C=C	0.75	1.0
Compound_803	CCC(C#N)O	0.8	1.0
Compound_804	C(OP(OCCOc1ccccc1)OCCOc1ccccc1)COc1ccccc1	0.95	1.0
Compound_805	CC1CC(C)(C)Nc2c1cccc2	0.56	1.0
Compound_806	CN(C(OCc1ccccc1)OCc1ccccc1)C	0.22	0.0
Compound_807	OCc1cc(ccc1OCC1CO1)C(c1ccc(cc1)OCC1CO1)(C)C	0.68	1.0
Compound_808	CC(C1NC(=O)OC1=O)C	0.09	0.0
Compound_809	ClCC(=O)NC(C(=O)O)Cc1ccccc1	0.04	0.0
Compound_810	OC(=O)c1ccccc1C(C)(C)C	0.83	1.0
Compound_811	OC(c1ccccc1)CN1CCSC1=NC(=O)C	0.08	0.0
Compound_812	COc1cc2[nH]c3c(c2cc1OC)CCN1C3CC2C(C1)C(C)OC=C2C(=O)OCCN(C)C	0.04	0.0
Compound_813	COc1cc(C#N)ccc1OC	0.76	1.0
Compound_814	CC[Si]1(CC)O[Si](CC)(CC)O[Si](O1)(CC)CC	0.61	1.0
Compound_815	CC1=CC2C(CC1)C2(C)C	0.89	1.0
Compound_816	O=CC1CC(C)CCC1C(C)C	0.78	1.0
Compound_817	CCOC(=O)Oc1ccccc1OC	0.91	1.0
Compound_818	CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2(O)C(=O)C)C)C1)C	0.18	0.0
Compound_819	OCCN1CCC(=CC1)c1ccccc1	0.06	0.0
Compound_820	C=CC(CCCC(C)C)C	0.5	0.0
Compound_821	NNCC(F)(F)F	0.73	1.0
Compound_822	OC1CCCC1O	0.82	1.0
Compound_823	COc1cc([N+]#N)c(cc1N1CCOCC1)OC	0.06	0.0
Compound_824	CC[Si](c1ccccc1)(Cl)Cl	0.99	1.0
Compound_825	S=C1NC(C(=O)N1c1ccccc1)Cc1ccccc1	0.05	0.0
Compound_826	O=C1N(c2ccccc2)C(=S)N2C1CCC2	0.05	0.0
Compound_827	NCCCBr	0.55	1.0
Compound_828	N#CC(c1ccccn1)(c1ccccc1)CCN(C(C)C)C(C)C	0.04	0.0
Compound_829	ClC(=O)C1CCC1	0.94	1.0
Compound_830	O=C1CCC2CC1CC2	0.72	1.0
Compound_831	O=C1OCC(C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O	0.09	0.0
Compound_832	Cc1ccc2c(c1)nc(o2)C=Cc1ccc(cc1)c1nc2c(o1)cccc2	0.59	1.0
Compound_833	FC(c1cccnc1)(F)F	0.81	1.0
Compound_834	CC(C1CCC(C(C1O)O)C)C	0.4	0.0
Compound_835	CCCCCCCCCC(CCCCCCC)O	0.93	1.0
Compound_836	Oc1ccccc1CN1CCCCCC1	0.03	0.0
Compound_837	Clc1nc(Cl)c(c(c1Cl)[O-])Cl	0.99	1.0
Compound_838	OC1CCCC(C1)C1CC2C(C1(C)CC2)(C)C	0.11	0.0
Compound_839	OCC(COc1ccc(cc1)c1ccccc1)O	0.86	1.0
Compound_840	CCSC(C(C(C(C(CO)O)O)O)O)SCC	0.4	0.0
Compound_841	CCN(CCSC(=O)N(c1ccccc1)c1ccccc1)CC	0.03	0.0
Compound_842	ON=C1C(C)(C)C(=NO)C1(C)C	0.36	0.0
Compound_843	Fc1ccc2c(c1)ccc(n2)C	0.96	1.0
Compound_844	CC[n+]1sc2c(c1Cl)cccc2	0.41	0.0
Compound_845	O=COc1ccc(cc1OC)C=CC	0.71	1.0
Compound_846	O=COC(c1ccccc1)C	0.97	1.0
Compound_847	CC(c1ccccc1)OC(=O)C(C)C	0.92	1.0
Compound_848	NC(=O)C(Cc1c[nH]c2c1cccc2)N	0.05	0.0
Compound_849	CC(=O)Nc1ccc(c(c1)N=Nc1cc(cc(c1O)N(=O)=O)N(=O)=O)O	0.35	0.0
Compound_850	C=CCOc1ccc(cc1)C(c1ccc(cc1)OCC=C)(C)C	0.89	1.0
Compound_851	CCC1(CCCCC1)OC(=O)C	0.88	1.0
Compound_852	C=CCNS(=O)(=O)c1cc(c(cc1N=CC=C(O)C)Cl)S(=O)(=O)N	0.02	0.0
Compound_853	CCCCCCCCCOP(OCCCCCCCCC)OCCCCCCCCC	0.99	1.0
Compound_854	CCC[Si](OCC)(OCC)OCC	0.98	1.0
Compound_855	CCO[Si](CC=C)(OCC)OCC	0.89	1.0
Compound_856	CC(C(=O)C)Cc1ccccc1	0.9	1.0
Compound_857	O=C(c1ccccc1O)Oc1ccc(cc1)C(CC(C)(C)C)(C)C	0.91	1.0
Compound_858	CCO[Si](c1ccccc1)(c1ccccc1)OCC	0.98	1.0
Compound_859	Cc1ccc(cc1C)C1CCCCC1	0.82	1.0
Compound_860	Cc1ccc(cc1)C[N+](C)(C)C	0.18	0.0
Compound_861	OCC1OC2C(C1O)Oc1n2ccc(=O)n1	0.02	0.0
Compound_862	CC(CC(c1ccccc1)(C)C)O	0.77	1.0
Compound_863	CCCCCC(OC(=O)C=C)CC	0.98	1.0
Compound_864	C=Cc1c(C=C)cccc1C=C	0.98	1.0
Compound_865	CCCCCCCCCCc1ccccc1S(=O)(=O)[O-]	0.68	1.0
Compound_866	CC(=O)NC(C(=O)O)Cc1c[nH]cn1	0.01	0.0
Compound_867	N#CC(=Cc1ccc(cc1)N(CCS(=O)(=O)[O-])C)C(=O)Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-]	0.79	1.0
Compound_868	CCCC[Sn](OC(=O)c1ccccc1)(CCCC)CCCC	0.97	1.0
Compound_869	Fc1c(N)cccc1F	0.98	1.0
Compound_870	OC(=O)C=Cc1ccc(cc1)C	0.85	1.0
Compound_871	C=CCC(Cl)(Cl)[SiH3]	0.98	1.0
Compound_872	CCOC(=O)C=Cc1cc(OC)c(c(c1)OC)OC	0.8	1.0
Compound_873	OC(=O)COc1cccc(c1)C(C)(C)C	0.4	0.0
Compound_874	CCCCCCCCCCCCCCCCC(S(=O)(=O)[O-])C(=O)[O-]	0.34	0.0
Compound_875	CCOCCC(=O)O	0.67	1.0
Compound_876	C1Sc2n(C1)cc(n2)c1ccccc1	0.29	0.0
Compound_877	OC(=O)C(c1ccccc1)(C1CCCCC1)O	0.17	0.0
Compound_878	N#CC(c1ccccn1)c1ccccc1	0.95	1.0
Compound_879	CC(c1c(C(C)C)c(C(C)C)c(c2c1cccc2)S(=O)(=O)[O-])C	0.86	1.0
Compound_880	O=C(Cc1ccccc1)OCC(=CCCC1(C)C2CCC(C1=C)C2)C	0.65	1.0
Compound_881	NCCNCCC[Si](OCC)(OCC)OCC	0.2	0.0
Compound_882	CCC(O[Si](OC(CC)C)(OC(CC)C)OC(CC)C)C	0.97	1.0
Compound_883	Cc1sc2c(c1CC1=NCCN1)cccc2	0.0	0.0
Compound_884	CCCCCCC1OCC(O1)C	0.96	1.0
Compound_885	CC1COC(O1)C=Cc1ccccc1	0.86	1.0
Compound_886	O=C(C(Cc1ccc(cc1)O)N)Nc1ccc2c(c1)cccc2	0.12	0.0
Compound_887	CC1COC(O1)c1ccco1	0.69	1.0
Compound_888	C[n+]1c(C)ccc2c1cccc2	0.77	1.0
Compound_889	OCC#CCOCC(O)C	0.96	1.0
Compound_890	CC(=O)OC1CCCO1	0.92	1.0
Compound_891	CC[SiH](CC)Cl	0.97	1.0
Compound_892	O=C(Nc1ccc(c(c1)C)N=Nc1ccc(cc1)C(=O)Nc1cc(cc(c1O)C(=O)[O-])S(=O)(=O)[O-])Nc1ccc(c(c1)C)N=Nc1ccc(cc1)C(=O)Nc1cc(cc(c1O)C(=O)[O-])S(=O)(=O)[O-]	0.97	1.0
Compound_893	COc1cc(N=Nc2cc(cc3c2cc(cc3)S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1cc(cc2c1cc(cc2)S(=O)(=O)[O-])S(=O)(=O)[O-])C	0.98	1.0
Compound_894	Cc1ccc(c(c1)C)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)C)S(=O)(=O)[O-]	0.99	1.0
Compound_895	COc1ccccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_896	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1cccc(c1)N)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1cccc(c1)N)S(=O)(=O)[O-]	0.96	1.0
Compound_897	CCOC(=O)c1ccc(cc1)N=N(=O)c1ccc(cc1)C(=O)OCC	0.67	1.0
Compound_898	N#CCCOP(=O)([O-])[O-]	0.96	1.0
Compound_899	OC(=O)c1cc2ccccc2c(c1O)N=Nc1c(O)cc(c2c1cccc2)S(=O)(=O)O	0.9	1.0
Compound_900	CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2c(c1O)cccc2)c1cc(cc(c1)C(=O)OC)C(=O)OC	0.31	0.0
Compound_901	OCC1CCC=CO1	0.78	1.0
Compound_902	COC(=O)CCC(C1CCC2C1(C)C(O)CC1C2C(OC(=O)C)CC2C1(C)CCC(C2)OC(=O)C)C	0.34	0.0
Compound_903	Cc1cccc2c1oc1c2cccc1C	0.98	1.0
Compound_904	CC1(C)CCCC2(C3C1C1C(C21C)C3)C	0.92	1.0
Compound_905	OCC(CC=C1C2CCC(C1(C)C)C2)C	0.11	0.0
Compound_906	CCOc1ccc2c(c1)sc(n2)N(C)C	0.86	1.0
Compound_907	ClCC(COP(=O)(Cl)Cl)(COP(=O)(Cl)Cl)CCl	0.93	1.0
Compound_908	O=C1C2CC=CC2C1(Cl)Cl	0.81	1.0
Compound_909	[NH3+]C(c1ccccc1)C(=O)Cl	0.89	1.0
Compound_910	O=C1c2c(Br)c(Br)ccc2c2c3c1ccc1c3c(cc2)C(=O)c2c1cccc2	1.0	1.0
Compound_911	O=c1c2c3[nH]c4ccc5c(c4[nH]c3ccc2c(=O)c2c1cccc2S(=O)(=O)[O-])c(=O)c1c(c5=O)cccc1	0.81	1.0
Compound_912	CCC=C(CO)C	0.81	1.0
Compound_913	CC(=O)OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2C(=O)C)C)C	0.44	0.0
Compound_914	C=CC=CC#N	0.98	1.0
Compound_915	Cc1ccc2c(c1)nc(o2)c1ccc(cc1)C=Cc1nc2c(o1)cccc2	0.59	1.0
Compound_916	OCC1OC(C(C1O)O)N1C=CC(NC1=O)(N)C(=O)C	0.01	0.0
Compound_917	CN([Si](N(C)C)(N(C)C)C)C	0.95	1.0
Compound_918	Oc1cc(cc2c1cccc2)S(=O)(=O)O	0.94	1.0
Compound_919	OC(=O)c1c(C)noc1C	0.02	0.0
Compound_920	Cc1ccc(c(c1)C)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_921	OC(c1ccccc1)P(=O)[O-]	0.21	0.0
Compound_922	C=CCOC(=O)C=CC=CC	0.99	1.0
Compound_923	NC(=N)NC1CCCCC1	0.12	0.0
Compound_924	CCCCCCCCC1OC1CCCCCCCC(=O)OC	0.85	1.0
Compound_925	Cc1cc(O)n2c(n1)ncn2	0.12	0.0
Compound_926	CC1NCCc2c1[nH]c1c2cccc1	0.03	0.0
Compound_927	CCCC[Sn](OC(=O)C(Cl)(Cl)Cl)(CCCC)CCCC	0.98	1.0
Compound_928	C[Si]([Si](Cl)(C)C)(Cl)C	0.99	1.0
Compound_929	Clc1c(Cl)ccc2c1c(OS(=O)(=O)[O-])c1ccc3c4c1c2ccc4c1c2c3ccc3c2c(cc1)c(c1c3cccc1)OS(=O)(=O)[O-]	0.98	1.0
Compound_930	CCn1c2cc3oc4c(Cl)c5nc6cc7c(cc6oc5c(c4nc3cc2c2c1cc(c(c2S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Cl)n(c1c7cccc1)CC	0.83	1.0
Compound_931	Oc1c(N=Nc2ccccc2C(=O)[O-])c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.99	1.0
Compound_932	C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC	0.06	0.0
Compound_933	c1ccc(cc1)P(c1ccccc1)C#CP(c1ccccc1)c1ccccc1	0.99	1.0
Compound_934	N#N=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)[O-]	0.72	1.0
Compound_935	CCCOP1(=NP(=NP(=N1)(OCCC)OCCC)(OCCC)OCCC)OCCC	0.28	0.0
Compound_936	CN(P(=O)(N(C)C)C)C	0.94	1.0
Compound_937	COC(=O)C1CSC(=N1)C	0.17	0.0
Compound_938	COP(=S)(Cl)Cl	0.91	1.0
Compound_939	CCCCCC(=Cc1ccccc1)COC(=O)C	0.95	1.0
Compound_940	C=CCOC(=O)C1CC=CCC1C(=O)OCC=C	0.96	1.0
Compound_941	C#CC[n+]1ccccc1	0.79	1.0
Compound_942	Cc1[nH]c(C)nc(=O)c1	0.12	0.0
Compound_943	ClCc1c(C)ccc2c1cccc2	0.99	1.0
Compound_944	O=c1nc(N)[nH]c(c1C)O	0.1	0.0
Compound_945	OCC1C(=CCCC1(C)C)C	0.06	0.0
Compound_946	NC(=O)CC(C(=O)O)NC(=O)C(Br)C	0.02	0.0
Compound_947	CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCCC(CCCC(C)C)C	0.11	0.0
Compound_948	ClCCOP(=O)(OC(P(=O)(OC(P(=O)(OCCCl)OCCCl)C)OCCCl)C)CCCl	0.92	1.0
Compound_949	CCCC1OCC(O1)C	0.92	1.0
Compound_950	ClCC(COCC#CCOCC(CCl)O)O	0.94	1.0
Compound_951	CC(COCC#CCOCC(O)C)O	0.87	1.0
Compound_952	CC=COCC1CO1	0.85	1.0
Compound_953	BrC(=C(c1ccccc1)c1ccccc1)c1ccccc1	0.95	1.0
Compound_954	CCOC(OC(=O)C)C	0.67	1.0
Compound_955	c1ccc(cc1)n1nnnc1SSc1nnnn1c1ccccc1	0.86	1.0
Compound_956	[O-]C(=C)C	0.92	1.0
Compound_957	OC(C(c1ccccn1)O)c1ccccn1	0.3	0.0
Compound_958	CCC(C1(CC(=C)Br)C(=O)NC(=O)NC1=O)C	0.03	0.0
Compound_959	ClCC(=O)NC(C(=O)O)Cc1ccc(cc1)O	0.1	0.0
Compound_960	CCOP(=O)(Cc1ccc(cc1)OC)OCC	0.93	1.0
Compound_961	ClCC1COC(O1)(C)C	0.77	1.0
Compound_962	O=Cc1ccnc2c1cccc2	0.97	1.0
Compound_963	COCC(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2	0.62	1.0
Compound_964	CSCCC1NC(=S)N(C1=O)c1ccccc1	0.05	0.0
Compound_965	OC(=O)C=Cc1ccccc1C(F)(F)F	0.89	1.0
Compound_966	ON=Cc1ccccc1N(=O)=O	0.89	1.0
Compound_967	Oc1cccnc1Cl	0.98	1.0
Compound_968	Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)[O-])O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)[O-]	0.92	1.0
Compound_969	CCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCC)O	0.97	1.0
Compound_970	CC(Cc1ccc(c(c1)Cl)Cl)N	0.56	1.0
Compound_971	CNC(=N)NC#N	0.08	0.0
Compound_972	OC(=O)C=CCl	0.88	1.0
Compound_973	C[Si](Nc1ccccc1)(C)C	0.98	1.0
Compound_974	CN(S(=O)N(C)C)C	0.94	1.0
Compound_975	CC(CC)CC=C	0.94	1.0
Compound_976	Oc1c(Cl)cc(cc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)N(=O)=O	0.98	1.0
Compound_977	Oc1ccc2c(c1N=Nc1nccs1)cccc2	0.25	0.0
Compound_978	Oc1ccccc1N=CC=Nc1ccccc1O	0.33	0.0
Compound_979	CC(C(C(=O)O)NC(=O)OCc1ccccc1)C	0.02	0.0
Compound_980	CC(=O)OCC=C1CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C	0.19	0.0
Compound_981	CCCCC(N)C	0.42	0.0
Compound_982	CCN(CCCCCCNc1cc(OC)cc2c1nccc2C)CC	0.03	0.0
Compound_983	CC(=O)OC1CCC2(C(C1(C)C)CCC1(C2CCC2C1(C)CCC1(C2C(CC1)C(=C)C)C)C)C	0.24	0.0
Compound_984	CC(C1OCc2c(CO1)cnc(c2O)C)C	0.05	0.0
Compound_985	CN1CC[NH+](CC1)CCCC(=O)c1ccc(cc1)F	0.02	0.0
Compound_986	O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c2c3ccc3c2c(cc1)c1c(c3=O)cccc1	0.68	1.0
Compound_987	CCCCc1ccc(c(c1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1cc(CCCC)ccc1S(=O)(=O)O)S(=O)(=O)O	0.53	1.0
Compound_988	OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CCC(=O)O	0.06	0.0
Compound_989	OCC(=O)C1C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)Cl	0.15	0.0
Compound_990	OC(c1ccccc1)CN1CCSC1=N	0.01	0.0
Compound_991	OS(=O)(=O)c1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O	0.89	1.0
Compound_992	COc1ccc(cc1)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1OCC(=O)[O-])c1ccc(c(c1)OCC(=O)[O-])N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])Nc1ccc(cc1)OC)S(=O)(=O)[O-]	0.92	1.0
Compound_993	CCOC(=O)C(c1ccccc1)C	0.93	1.0
Compound_994	CCCCCCC1C=CC(=O)O1	0.93	1.0
Compound_995	CO[Si](CCC#N)(OC)OC	0.88	1.0
Compound_996	CC(CC#N)O	0.93	1.0
Compound_997	CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC	0.91	1.0
Compound_998	COC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3	0.01	0.0
Compound_999	N#Cc1c(C)c(C)c(c(c1C)C)C	0.97	1.0
Compound_1000	O=N(=O)c1cccc2c1OC1(C=C2)N(C)c2c(C1(C)C)cccc2	0.78	1.0