Index	SMILES	Probability	Label
Compound_1	ClCOC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.2	0.0
Compound_2	COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C34C1Oc1c4c(CC2N(CC3)CC=C)ccc1O)O	0.03	0.0
Compound_3	OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)n1ncc(c1)C(=O)NC	0.01	0.0
Compound_4	CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl	0.01	0.0
Compound_5	N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br	0.26	0.0
Compound_6	OC(=O)COc1ccc(c2c1nccc2)Cl	0.61	1.0
Compound_7	CC(CC1CNC(=O)C1)C	0.11	0.0
Compound_8	CCCCCc1cc2OC(C)(C)C3C(c2c(c1C(=O)O)O)C=C(CC3)C	0.52	1.0
Compound_9	C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C	0.13	0.0
Compound_10	NC(=O)c1cccc(c1N)N	0.14	0.0
Compound_11	NC(=O)C(N)C	0.18	0.0
Compound_12	Nc1nc(N)c2c(n1)nc1c(n2)c(N)nc(n1)N	0.72	1.0
Compound_13	NC=N	0.09	0.0
Compound_14	NCc1ncccn1	0.36	0.0
Compound_15	NCCON	0.55	1.0
Compound_16	CCCCCCCCCCCCCCCCCCOP(=O)(O)O	0.95	1.0
Compound_17	NCc1ccc(c(c1)Cl)OC	0.84	1.0
Compound_18	CC(c1cc(C(=O)O)c(c(c1)C(c1ccccc1)C)O)c1ccccc1	0.76	1.0
Compound_19	ClCCCC(S(=O)(=O)O)O	0.74	1.0
Compound_20	COc1cc(ccc1OC)CC1NCCc2c1cc(OC)c(c2)OC	0.05	0.0
Compound_21	CC(=O)Nc1ccc(cc1S(=O)(=O)O)Cl	0.75	1.0
Compound_22	NC(C(=O)NN)CO	0.14	0.0
Compound_23	CC(OC(=O)C(N)C)C	0.19	0.0
Compound_24	ClCCCN1C(C)CCCC1C	0.18	0.0
Compound_25	OC(=O)c1ccccc1NN=C1C(=O)C=Cc2c1cccc2	0.04	0.0
Compound_26	ClC1=C(CCCC1=CNc1ccccc1)C=Nc1ccccc1	0.09	0.0
Compound_27	OS(=O)(=O)c1ccc(cc1NN=C1C(=O)c2c(C=C1S(=O)(=O)O)cc(c(c2N)N=Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1nc(N)nc(n1)Cl	0.68	1.0
Compound_28	ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)O)NNC1=C2C(=O)C=C(C=C2C=CC1=N)S(=O)(=O)N(c1ccccc1)C	0.47	0.0
Compound_29	COc1cc(c(cc1NC(=O)CC(=O)C)C)S(=O)(=O)O	0.67	1.0
Compound_30	CCCCCCCCCCCCCC(=O)NC(C(=O)O)CCC(=O)O	0.05	0.0
Compound_31	CCCCCCCCCCCCCOCCCN	0.96	1.0
Compound_32	O=C1CC2CCC(C1)N2Cc1ccccc1	0.01	0.0
Compound_33	OC(=O)C1(CCNCC1)c1ccccc1	0.0	0.0
Compound_34	COc1cc(c(cc1NN=C1C(=Cc2c(C1=O)c(N)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)OC)S(=O)(=O)CCOS(=O)(=O)O	0.71	1.0
Compound_35	Clc1nc(NCCNc2ccc3c(c2S(=O)(=O)O)Oc2c(=N3)c(Cl)c3c(=Nc4c(O3)c(c(cc4)NCCNc3nc(Cl)nc(n3)Nc3ccc(cc3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)c2Cl)nc(n1)Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O	0.64	1.0
Compound_36	CCC(=O)Nc1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.63	1.0
Compound_37	Cc1ccc(c(c1)S(=O)(=O)O)NN=C1C(=O)c2c(NC(=O)c3ccccc3)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O	0.41	0.0
Compound_38	COc1ccc(cc1NN=C1C(=O)c2c(C=C1S(=O)(=O)O)cc(c(c2N)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O	0.75	1.0
Compound_39	CC(CCc1ccccc1)NCC(=O)c1ccc(c(c1)C(=O)N)O	0.01	0.0
Compound_40	COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)C=CC1O)C	0.04	0.0
Compound_41	CN1C(=O)N(C(=O)C1=O)C	0.09	0.0
Compound_42	COC1(C)CC(C)C(=O)C(C)C(O)C(C)(O)C(OC(=O)C(C(C(C1OC1OC(C)CC(C1O)N(C)C)C)OC1OC(C)C(C(C1)(C)OC)O)C)(O)CC	0.02	0.0
Compound_43	CNCCN1C(=O)C(O)C(Sc2c1cccc2)c1ccc(cc1)OC	0.01	0.0
Compound_44	OC(=O)C(c1ccc(cc1)CC1CCCC1O)C	0.05	0.0
Compound_45	Cc1onc(c1)NS(=O)(=O)c1ccccc1	0.11	0.0
Compound_46	Cc1onc(c1)NS(=O)(=O)c1ccc(cc1)N(=O)=O	0.07	0.0
Compound_47	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@]2(OCC3(CO[C@@]1(C)C=C3C)[C@H](C)C2)C	0.01	0.0
Compound_48	COc1cc(cc(c1OC)OC)C(=O)c1cnc(nc1N)N	0.31	0.0
Compound_49	O=Cc1cnc(nc1N)N	0.64	1.0
Compound_50	CN(C(=O)C)Nc1ccccc1	0.86	1.0
Compound_51	Clc1ccc(c(c1)Cl)Oc1cc(Cl)c(cc1O)Cl	0.99	1.0
Compound_52	Clc1ccc(c(c1)Cl)Oc1cc(Cl)c(c(c1O)Cl)Cl	0.99	1.0
Compound_53	Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl	1.0	1.0
Compound_54	Clc1ccc2c(c1)Oc1c(O2)ccc(c1)Cl	1.0	1.0
Compound_55	CNCN=O	0.85	1.0
Compound_56	O=CN(C1(NC(=N)NC1=O)C(=O)N)COCC(=O)O	0.0	0.0
Compound_57	CN(NS(=O)(=O)O)C	0.24	0.0
Compound_58	CN(S(=O)(=O)O)C	0.32	0.0
Compound_59	OC(=O)C(=O)NS(=O)(=O)O	0.06	0.0
Compound_60	OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cc(cc1Cl)O	0.24	0.0
Compound_61	Oc1cccc2c1N(C(=O)N)c1ccccc1C=C2	0.01	0.0
Compound_62	OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccc(cc1)O	0.04	0.0
Compound_63	OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1O	0.05	0.0
Compound_64	CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)(C)C	0.02	0.0
Compound_65	ClCCN(P(=O)(OCCC(=O)O)N)CCCl	0.12	0.0
Compound_66	O=CN1CCCC1c1cccnc1	0.04	0.0
Compound_67	Oc1ccc2c(c1)CC(=O)N2c1c(Cl)cccc1Cl	0.71	1.0
Compound_68	OC(=O)CCNc1ccccc1Cl	0.01	0.0
Compound_69	OC(COc1ccc(c2c1cccc2)OS(=O)(=O)O)CNC(C)C	0.13	0.0
Compound_70	COc1ccc(cc1C(=O)NCCN(=O)(CC)CC)S(=O)(=O)C	0.12	0.0
Compound_71	CN(=O)(CCOC(c1ccccc1)c1ccccc1)C	0.19	0.0
Compound_72	COc1ccc(cc1C(=O)NCC1CCCN1(=O)CC)S(=O)(=O)N	0.08	0.0
Compound_73	CCN(=O)(C(=O)c1cccc(c1)C)CC	0.35	0.0
Compound_74	Nc1nc2nc(N)nc3n2c(n1)nc(n3)N	0.06	0.0
Compound_75	Cc1nc(Nc2ccc(cc2)O)nc(c1)C1CC1	0.95	1.0
Compound_76	Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F	0.95	1.0
Compound_77	OC(=O)C1OC(=C(C(C1O)O)O)n1nc(c(=N)nc1N)c1cccc(c1Cl)Cl	0.02	0.0
Compound_78	OC(=O)C1OC(=C(C(C1O)O)O)n1nc(c(=O)nc1N)c1cccc(c1Cl)Cl	0.05	0.0
Compound_79	OC(c1ccc(cc1)C(C)C)CCC(=O)O	0.06	0.0
Compound_80	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1cc(I)ccc1C(=O)O	0.12	0.0
Compound_81	Cl	1.0	1.0
Compound_82	O=S	0.94	1.0
Compound_83	OP=O	0.21	0.0
Compound_84	CN(C=C(C=[N+](C)C)Cl)C	0.06	0.0
Compound_85	C[n+]1ccc(cc1)C(=O)C	0.52	1.0
Compound_86	NC(Cc1ccccc1)CCC(Cc1ccccc1)NC(=O)OCc1cncs1	0.2	0.0
Compound_87	CCOC(=O)C(NC(=O)N(Cc1csc(n1)C(C)C)C)CCN1CCOCC1	0.03	0.0
Compound_88	CCCCCCC(CC=CCCCCCCCC(=O)NCCC[N+](C)(C)C)O	0.01	0.0
Compound_89	OC(=O)Cn1c(=O)n(C)c2c(c1=O)n(C)cn2	0.01	0.0
Compound_90	COc1cc2N(C)C3C4(c2cc1C1(CC2CN(Cc5c1[nH]c1c5cccc1)CC(C2)C(F)(F)C)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1	0.06	0.0
Compound_91	NCCCCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N)CO)C)CO)CO)CC(=O)N)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(Cc1nc[nH]c1)N)CCC(=O)O)Cc1ccccc1)CO)CC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)N)CCSC)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)CCCNC(=N)N)CC(C)C)Cc1ccccc1)CCC(=O)O)CC(C)C	0.02	0.0
Compound_92	CCCCCCCCCCCCOS(=O)(=O)c1ccccc1	0.83	1.0
Compound_93	OC(=O)c1ccc(cc1NNc1ccccc1)S(=O)(=O)O	0.71	1.0
Compound_94	CCC[N+](CC)(CC)CC	0.67	1.0
Compound_95	CCC(c1ccccc1)(C(=O)O)N	0.02	0.0
Compound_96	OCC(CNC(=O)c1cc(N)cc(c1)C(=O)NCC(CO)O)O	0.01	0.0
Compound_97	NC1C(=O)N2C1SCC(=C2C(=O)O)Sc1scc(n1)c1cc[n+](cc1)C	0.01	0.0
Compound_98	OC(=O)Cc1nc(sc1C)SCC1=C(C(=O)O)N2C(=CC1)C(C2=O)N	0.01	0.0
Compound_99	OC(=O)CN(c1c(C)cccc1C)C(=O)C(=O)O	0.02	0.0
Compound_100	COCC(N(c1c(C)csc1C)C(=O)CSSCC(=O)N(c1c(C)csc1C)C(COC)C)C	0.3	0.0
Compound_101	COCC(N(C(S(=O)C(N(c1c(C)csc1C)C(COC)C)C(=O)O)C(=O)O)c1c(C)csc1C)C	0.13	0.0
Compound_102	CC(Nc1nc(O)nc(n1)O)(C)C	0.46	0.0
Compound_103	COCC(Nc1c(C)cccc1CC)C	0.31	0.0
Compound_104	OCC(Nc1c(C)cccc1CC)C	0.05	0.0
Compound_105	COCN(c1c(CC)cccc1CC)C(=O)C	0.92	1.0
Compound_106	COCC(N(c1c(C)cccc1CC)C(=O)C)C	0.89	1.0
Compound_107	Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O	0.98	1.0
Compound_108	Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_109	O=C1C=CC2(C(=C1)C1(CO1)CC1C2CCC2(C1CCC2O)C)C	0.56	1.0
Compound_110	OC(c1cc(Cl)c(c(c1)Br)N)CNC(C)(C)C	0.01	0.0
Compound_111	Cc1cccc[n+]1CCCc1ccccc1	0.39	0.0
Compound_112	O=C1c2cc(N)c(cc2C=C(C1=NNc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.63	1.0
Compound_113	OS(=O)(=O)c1cc2C=C(C(=NNc3cc(ccc3S(=O)(=O)O)Nc3nc(F)nc(c3Cl)F)C(=O)c2c(c1N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)N)S(=O)(=O)O	0.24	0.0
Compound_114	OCC[N+](CC(C[N+](CCO)(C)C)O)(C)C	0.03	0.0
Compound_115	CCCCCCCCC=CCCCCCCCCCCCC[N+](CCO)(CCO)C	0.75	1.0
Compound_116	Nc1ccc(cc1)Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)Nc1ccccc1	0.6	1.0
Compound_117	c1ccc(cc1)[S+](Cc1ccccc1)Cc1ccccc1	0.88	1.0
Compound_118	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CC(CO)O)(C)C	0.02	0.0
Compound_119	Clc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)O	0.86	1.0
Compound_120	Nc1nc(I)c2c(n1)[nH]cn2	0.7	1.0
Compound_121	Oc1ccccc1N=Cc1c(O)ccc2c1cccc2	0.45	0.0
Compound_122	N=c1o[nH][n+](c1)N1CCOCC1	0.02	0.0
Compound_123	O[N+]12CC[N+](CC1)(CC2)F	0.56	1.0
Compound_124	C[S+](=O)(C)C	0.65	1.0
Compound_125	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)NNC2=C3C(=O)C=C(C=C3C=CC2=N)S(=O)(=O)O)nc(n1)NCCS(=O)(=O)O)CCO	0.08	0.0
Compound_126	OC(=O)CNc1ccc(cc1)F	0.06	0.0
Compound_127	COc1cc(N=Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)O)S(=O)(=O)O)c(cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O)C	0.98	1.0
Compound_128	COC(CNCC(=O)NCCc1ccccc1)OC	0.02	0.0
Compound_129	CCCC[n+]1ccccc1C	0.22	0.0
Compound_130	CN(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C	0.06	0.0
Compound_131	CCc1cccc[n+]1CCC1OCCCO1	0.23	0.0
Compound_132	N=C1C=CC2=CC(=CC(=O)C2=C1NNc1ccccc1S(=O)(=O)N(C1CCCCC1)C)S(=O)(=O)O	0.23	0.0
Compound_133	BrCCC[N+](C)(C)C	0.3	0.0
Compound_134	Oc1c2ccccc2c(c2c1cccc2)O	1.0	1.0
Compound_135	Oc1ccc(cc1N=Nc1c(O)ccc2c1cccc2)N(=O)=O	0.93	1.0
Compound_136	Nc1ccc(cc1)NN=C1C=Cc2c(C1=O)cccc2S(=O)(=O)O	0.74	1.0
Compound_137	Ic1ccc(c(c1)S(=O)(=O)O)C(=O)O	0.49	0.0
Compound_138	c1cc2ccccc2c(c1)C[n+]1cccc2c1cccc2	0.89	1.0
Compound_139	CC[N+]1(C)CCOCC1	0.37	0.0
Compound_140	O=C(c1ccccc1)Oc1ccc(cc1)S(=O)(=O)O	0.38	0.0
Compound_141	Cc1nn(c(c1N=Nc1cc(Cl)c(cc1O)S(=O)(=O)N)O)c1ccccc1	0.17	0.0
Compound_142	Oc1ccc2c(c1N=Nc1cc(cc(c1O)S(=O)(=O)O)N(=O)=O)cccc2	0.95	1.0
Compound_143	CC1=NN(C(=O)C1N=Nc1cc(cc(c1O)S(=O)(=O)O)N(=O)=O)c1ccccc1	0.66	1.0
Compound_144	CC1=NN(C(=O)C1N=Nc1ccc(cc1O)N(=O)=O)c1ccccc1	0.37	0.0
Compound_145	CN=C1C=CC2=CC(=CC(=O)C2=C1NNc1ccc(cc1S(=O)(=O)O)NC(=O)C(=C)Br)S(=O)(=O)O	0.7	1.0
Compound_146	O=C(C(=C)Br)Nc1ccc(c(c1)S(=O)(=O)O)NNC1=C2C(=O)C=C(C=C2C=CC1=N)S(=O)(=O)O	0.7	1.0
Compound_147	Clc1nc(Nc2ccc(cc2)Nc2nc(Cl)nc(n2)N=C2C(=O)c3c(NNc4ccc5c(c4S(=O)(=O)O)cccc5S(=O)(=O)O)cc(cc3C=C2S(=O)(=O)O)S(=O)(=O)O)nc(n1)N=C1C(=O)c2c(NNc3ccc4c(c3S(=O)(=O)O)cccc4S(=O)(=O)O)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O	0.69	1.0
Compound_148	O=C(c1ccc(c(c1)N)C)Nc1ccc(cc1)S(=O)(=O)O	0.98	1.0
Compound_149	CC(=CC(=O)OCC)NCC(=O)O	0.04	0.0
Compound_150	O=C(N1CC2(CC1C(=O)O)CC2)OC(C)(C)C	0.03	0.0
Compound_151	COCCOCC(C(=O)OC(C)(C)C)CC1(CCCC1)C(=O)O	0.11	0.0
Compound_152	CCOc1ccc(cc1)Nc1ccc(cc1)C(=C1C=CC(=[N+](Cc2cccc(c2)S(=O)(=O)O)CC)C=C1C)c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)O)CC	0.58	1.0
Compound_153	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)O)Nc1cc(cc2c1C(=O)C(=NNc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)C(=C2)S(=O)(=O)O)S(=O)(=O)O	0.24	0.0
Compound_154	CCCCCCCCCCCCc1cccc(c1Oc1ccccc1S(=O)(=O)O)S(=O)(=O)O	0.44	0.0
Compound_155	CN(C1C(=O)C(=C(C2(C1CC1Cc3c(cc(c(c3C(=C1C2=O)O)O)N)N(C)C)O)O)C(=O)N)C	0.12	0.0
Compound_156	OS(=O)(=O)OCC1(OC2OC(COS(=O)(=O)O)C(C(C2OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O	0.07	0.0
Compound_157	CCCCCCCCCCCC(=O)OC(CS(=O)(=O)O)C	0.27	0.0
Compound_158	COC(=O)c1csc(c1N)C	0.15	0.0
Compound_159	Fc1ccc(c(c1)F)C(C(c1ncnc(c1F)Cl)C)(Cn1cncn1)O	0.84	1.0
Compound_160	CNC1CN(CCC1C)Cc1ccccc1	0.02	0.0
Compound_161	Nc1ccc(cc1C)NCCCn1cncc1	0.12	0.0
Compound_162	O=C1CN(C(=O)N1)N	0.06	0.0
Compound_163	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Cl	0.01	0.0
Compound_164	CCC1CCC(CC1)CCC(=O)O	0.72	1.0
Compound_165	OC(COc1cccc2c1cc([nH]2)C)CNC(C)C	0.0	0.0
Compound_166	CCCCCCCCc1ccccc1OCCOCCOCCS(=O)(=O)O	0.34	0.0
Compound_167	ClNS(=O)(=O)c1ccccc1	0.39	0.0
Compound_168	CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC	0.98	1.0
Compound_169	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3cccc(c3)S(=O)(=O)O)nc(n2)N(CCO)CCO)nc(n1)Nc1cccc(c1)S(=O)(=O)O)CCO	0.16	0.0
Compound_170	CC(c1cc(C2CCCCC2)c(cc1C)O)CC(c1cc(C2CCCCC2)c(cc1C)O)c1cc(C2CCCCC2)c(cc1C)O	0.73	1.0
Compound_171	CC(CC(OOC(=O)CCCCCC(C)(C)C)(C)C)O	0.69	1.0
Compound_172	COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccccc1	0.93	1.0
Compound_173	O=C(CP(=O)(CCCCc1ccccc1)O)OCc1ccccc1	0.34	0.0
Compound_174	CCOP(Oc1c(C)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(C)cc(cc1C(C)(C)C)C(C)(C)C	0.98	1.0
Compound_175	OCC12COP(=O)(OC1)OC2	0.51	1.0
Compound_176	CC1CCC(C(C1)OC(=O)C(O)O)C(C)C	0.64	1.0
Compound_177	CCCCC(COc1ccc(cc1)N1CCS(CC1)([O-])[O-])CC	0.43	0.0
Compound_178	CCCC(C(=O)OCC)N	0.2	0.0
Compound_179	Cc1cc2nc3ccc(=[N+](C)C)cc3sc2cc1N	0.03	0.0
Compound_180	CCOC(=S)SCC	0.89	1.0
Compound_181	COc1c2c(=O)c3C[N+]4(CCCCC4)CC(=C)c3oc2c(c2c1cco2)OC	0.03	0.0
Compound_182	ICC[N+](C)(C)C	0.27	0.0
Compound_183	OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2(C)O)C)C	0.14	0.0
Compound_184	O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CC(C2(O)C(=O)COC1OC(C(=O)O)C(C(C1O)O)O)C)C)C	0.11	0.0
Compound_185	OC(=O)C1OC(OCCn2c(C)ncc2N(=O)=O)C(C(C1O)O)O	0.0	0.0
Compound_186	OC1C(O)C(Oc2ccc3c(c2)CCC2C3CCC3(C2CCC3O)C)OC(C1O)C(=O)O	0.66	1.0
Compound_187	C=CCNCCCCCC[N+](C)(C)C	0.09	0.0
Compound_188	N#CC(Cc1ccc(c(c1)OC)OC)(N)C	0.59	1.0
Compound_189	CC(CCCCCCCOOC(=O)C(S(=O)(=O)O)CC(=O)O)C	0.28	0.0
Compound_190	O=C(c1ccc(c(c1)N(=O)=O)C)Nc1ccc(cc1)S(=O)(=O)O	0.96	1.0
Compound_191	N#Cc1c(cccc1S(=O)(=O)CCCS(=O)(=O)O)C#N	0.29	0.0
Compound_192	OCC(CN(c1ccc(c(c1)N(=O)=O)NC)C)O	0.21	0.0
Compound_193	CN(c1ccc(cc1)N=Nc1sc(n[n+]1C)N(C(C)C)C(C)C)C	0.57	1.0
Compound_194	CC[N+](CC)(C)C	0.14	0.0
Compound_195	COCC(=O)Nc1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)N(CC(C(=O)O)O)C)I	0.0	0.0
Compound_196	COCC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N(CC(CO)O)C)I	0.01	0.0
Compound_197	COCC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N(CC(C(=O)O)O)C)I	0.0	0.0
Compound_198	COCC(=O)Nc1c(I)c(C(=O)N(CC(=O)C(=O)O)C)c(c(c1I)C(=O)N)I	0.01	0.0
Compound_199	COCC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N(CC(=O)C(=O)O)C)I	0.0	0.0
Compound_200	COCC(=O)Nc1c(I)c(C(=O)N(CC(=O)C(=O)O)C)c(c(c1I)C(=O)NCC(=O)O)I	0.02	0.0
Compound_201	COCC(=O)Nc1c(I)c(C(=O)N(CC(C(=O)O)O)C)c(c(c1I)C(=O)N)I	0.01	0.0
Compound_202	COCC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)NC)I	0.01	0.0
Compound_203	COCC(=O)Nc1c(I)c(C(=O)NCC(=O)O)c(c(c1I)C(=O)N(CC(=O)O)C)I	0.03	0.0
Compound_204	COCC(=O)Nc1c(I)c(C(=O)NCC(=O)O)c(c(c1I)C(=O)NC)I	0.02	0.0
Compound_205	COCC(=O)Nc1c(I)c(C(=O)N(CC(=O)O)C)c(c(c1I)C(=O)N)I	0.01	0.0
Compound_206	COCC(=O)Nc1c(I)c(C(=O)N)c(c(c1I)C(=O)NC)I	0.05	0.0
Compound_207	OC(=O)c1ccccc1n1c(=O)[nH]c(=O)c2c1cccc2	0.02	0.0
Compound_208	Oc1cc(Cl)c(c(c1)Cl)N1C(=O)Cc2c1cccc2	0.85	1.0
Compound_209	OC(=O)C(CN(c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)NCC(C(=O)O)O)I)C(=O)C)O	0.01	0.0
Compound_210	OCC(CNC(=O)c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)N(C(=O)C)CC(C(=O)O)O)I)O	0.0	0.0
Compound_211	OC(=O)CNC(=O)c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)N(C(=O)C)CC(C(=O)O)O)I	0.01	0.0
Compound_212	CC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N)I	0.01	0.0
Compound_213	OC(=O)CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)N)I	0.01	0.0
Compound_214	CC(=O)Nc1c(I)c(C(=O)N)c(c(c1I)C(=O)N)I	0.14	0.0
Compound_215	OCC(=O)N(c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)NCC(C(=O)O)O)I)C	0.0	0.0
Compound_216	OCC(CNC(=O)c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)N(C(=O)CO)C)I)O	0.0	0.0
Compound_217	OCC(=O)N(c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)NCC(=O)O)I)C	0.0	0.0
Compound_218	OCC(CNC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)N(C(=O)CO)C)I)O	0.0	0.0
Compound_219	OCC(=O)N(c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)C(=O)NCC(=O)O)I)C	0.01	0.0
Compound_220	OC(=O)C(CNC(=O)c1c(I)c(N(C(=O)C(=O)O)C)c(c(c1I)C(=O)N)I)O	0.01	0.0
Compound_221	OCC(=O)N(c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N)I)C	0.0	0.0
Compound_222	OC(=O)CNC(=O)c1c(I)c(N(C(=O)C(=O)O)C)c(c(c1I)C(=O)N)I	0.01	0.0
Compound_223	OCC(=O)N(c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)C(=O)N)I)C	0.0	0.0
Compound_224	OC(=O)C(=O)N(c1c(I)c(C(=O)N)c(c(c1I)C(=O)N)I)C	0.04	0.0
Compound_225	OCC(=O)N(c1c(I)c(C(=O)N)c(c(c1I)C(=O)N)I)C	0.0	0.0
Compound_226	OCC(NC(=O)c1c(I)c(C(=O)NC(C(=O)O)CO)c(c(c1I)NC(=O)C(O)C)I)CO	0.02	0.0
Compound_227	OCC(C(=O)O)NC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)NC(=O)C(O)C)I	0.02	0.0
Compound_228	OCC(C(=O)O)NC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)NC(=O)C(=O)C)I	0.02	0.0
Compound_229	OCC(NC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)NC(=O)C(O)C)I)CO	0.02	0.0
Compound_230	OC(=O)CNC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)NC(=O)C(O)C)I	0.02	0.0
Compound_231	OCC(C(=O)O)NC(=O)c1c(I)c(NC(=O)C(O)C)c(c(c1I)C(=O)N)I	0.01	0.0
Compound_232	OC(=O)CNC(=O)c1c(I)c(NC(=O)C(O)C)c(c(c1I)C(=O)N)I	0.02	0.0
Compound_233	CC(=O)OC1C(=O)C2(C)C(O)C(O)C3C(C2C(C2(C(C1=C(C)C(OC(=O)C(C(c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.11	0.0
Compound_234	Fc1ccc(c(c1)F)[C@]([C@H](c1ncnc(c1F)O)C)(Cn1cncn1)O	0.14	0.0
Compound_235	Fc1ccc(c(c1)F)C(Cn1cncn1)O	0.52	1.0
Compound_236	O=C1[NH2+]C[C@@H]2C[C@H]1c1cc3nccnc3cc21	0.09	0.0
Compound_237	O=C[NH+]1C[C@@H]2C[C@H](C1=O)c1c2cc2c(c1)nccn2	0.01	0.0
Compound_238	CC(=O)[NH+]1C[C@@H]2C[C@H](C1=O)c1c2cc2c(c1)nccn2	0.01	0.0
Compound_239	O=NN(c1c(Cl)cccc1Cl)c1ccccc1CC(=O)O	0.13	0.0
Compound_240	OC(=O)Cc1cc(ccc1Nc1c(Cl)cccc1Cl)N(=O)=O	0.27	0.0
Compound_241	OC(=O)CNC(=O)c1c(I)c(N(C(=O)C)CC(C(=O)O)O)c(c(c1I)C(=O)N)I	0.0	0.0
Compound_242	OC(C(=O)O)CNC(=O)c1c(I)c(N(C(=O)C)CC(C(=O)O)O)c(c(c1I)C(=O)N)I	0.0	0.0
Compound_243	OCC(C(=O)O)NC(=O)c1c(I)c(C(=O)NC(C(=O)O)CO)c(c(c1I)NC(=O)C(O)C)I	0.02	0.0
Compound_244	O=C1NS(=O)(=O)OCC1=C	0.38	0.0
Compound_245	CC1OS(=O)(=O)NC(=O)C1O	0.17	0.0
Compound_246	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(CC1)C(=O)OC1OC(C(=O)O)C(C(C1O)O)O)(C)C	0.31	0.0
Compound_247	Oc1ccc2c(c1)nn[nH]2	0.74	1.0
Compound_248	O=C1C=Cc2c(C1=NNc1cc(Cl)c(cc1S(=O)(=O)O)C)cccc2	0.9	1.0
Compound_249	Oc1cc(c2c(c1N=Nc1c(O)ccc3c1cccc3)ccc(c2)[N+](=O)O)S(=O)(=O)O	0.94	1.0
Compound_250	CC(CN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(nc(n2)N(CC(O)C)CC(O)C)Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)nc(n1)Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)CC(O)C)O	0.23	0.0
Compound_251	Clc1nc(nc(n1)Nc1ccc(cc1S(=O)(=O)O)C)Nc1cc(cc2c1C(=O)C(=NNc1cc(C)c(cc1S(=O)(=O)O)C)C(=C2)S(=O)(=O)O)S(=O)(=O)O	0.77	1.0
Compound_252	COC(=O)C1=C(O)COC1=O	0.56	1.0
Compound_253	Clc1c[nH]c(=O)cc1O	0.05	0.0
Compound_254	OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2	0.92	1.0
Compound_255	NCCN(c1ccc(cc1)[N+](=O)O)C(=O)N	0.16	0.0
Compound_256	CC(=O)C(C(=O)Nc1ccccc1Cl)N=Nc1ccc(cc1[N+](=O)O)S(=O)(=O)O	0.87	1.0
Compound_257	Clc1ccc(c(c1)[N+](=O)O)NN=C1C(=Nn2c1nc1ccccc1c2=O)C	0.24	0.0
Compound_258	CCc1c(Cl)cc(c(c1Cl)O)[N+](=O)O	0.91	1.0
Compound_259	CCOC(=O)CN(C(=O)Oc1n2nc([nH]c2c(c1C#N)C(=O)OC1C(CC(CC1C(C)(C)C)C)C(C)(C)C)c1ccc(cc1)C(C)(C)C)CC(=O)OCC	0.04	0.0
Compound_260	CCCCCCCCCCNCCNC1(C)CC(OC2C(OC(C(C2O)O)CO)Oc2c3cc4cc2Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC(=O)C(C(c4ccc(O3)c(Cl)c4)O)NC(=O)C(CC(C)C)NC)c3ccc(c(c3)c3c(C(NC2=O)C(=O)O)cc(c(c3O)CNCP(=O)(O)O)O)O)OC(C1O)C	0.02	0.0
Compound_261	Oc1ccc(cc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1	0.23	0.0
Compound_262	OC1CC(=C(C(C1)(C)C)C=CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C)C	0.31	0.0
Compound_263	Nc1cc2N(CC#C)C(=O)COc2cc1F	0.1	0.0
Compound_264	OC(C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1)O	0.03	0.0
Compound_265	Clc1ccc2c(c1)[Cl](O)c1c(O2)ccc(c1Cl)Cl	0.59	1.0
Compound_266	c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.99	1.0
Compound_267	CNCCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2c1cccc2)c1ccccc1	0.01	0.0
Compound_268	CN(CCC=C1c2ccccc2CC(c2c1cccc2)O)C	0.01	0.0
Compound_269	CCCC1CC(N(=O)(C1)C)C(=O)NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C	0.08	0.0
Compound_270	CCCC1CC(N(=O)(C1)C)C(=O)NC(C1OC(S(=O)C)C(C(C1O)O)O)C(Cl)C	0.09	0.0
Compound_271	CCN1C(=O)C(=NNc2cc3CCC4(Nc5nc(N(c3cc2S(=O)(=O)O)S(=O)(=O)O)nc(n5)F)Nc2nc(F)nc(n2)N(c2c4cc(NN=C3C(=O)N(CC)C(=O)C(=C3C)C(=O)N)c(c2)S(=O)(=O)O)S(=O)(=O)O)C(=C(C1=O)C(=O)N)C	0.08	0.0
Compound_272	OCCCOC(COC(C)(C)C)C	0.59	1.0
Compound_273	Cc1ccc2c(c1)c1c3ccccc3cc3c1c(O2)ccc3C	0.99	1.0
Compound_274	O=C(c1ccccc1)OCCOC(=O)c1ccccc1	0.89	1.0
Compound_275	C=CCC1CCCCC1=O	0.97	1.0
Compound_276	OCCCN1CCCCC1C	0.24	0.0
Compound_277	Cc1nccnc1Cl	0.98	1.0
Compound_278	CC(C(=O)OC(=O)C(O)C)O	0.55	1.0
Compound_279	CC(C#N)CN	0.33	0.0
Compound_280	CCCCCCCCCCC([N+](C)(C)C)C(=O)[O-]	0.06	0.0
Compound_281	CCOC(=O)C1C(C1(C)C)C=C(C)C	0.55	1.0
Compound_282	CCOc1ccc(c(c1)OCC)N	0.83	1.0
Compound_283	FC(C(F)(F)F)(C(F)(F)F)Cl	0.79	1.0
Compound_284	O=C(C1(C)CCC(C1(C)C)C(=O)O)OC(=O)C1(C)CCC(C1(C)C)C(=O)O	0.12	0.0
Compound_285	COC(C(Cl)Cl)(F)F	0.77	1.0
Compound_286	CC1CN1P(=S)(N1CC1C)N1CC1C	0.63	1.0
Compound_287	CCC(=O)OC1(CCCN(CC1C)C)c1ccccc1	0.02	0.0
Compound_288	OCC(N(=O)=O)(CO)C	0.64	1.0
Compound_289	CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2)(C)CCC(C3)O)C	0.03	0.0
Compound_290	CCCC[Sn]1(CCCC)SCCC(=O)O1	0.84	1.0
Compound_291	CCOC(OCC)(OCC)OCC	0.87	1.0
Compound_292	CCC(CO[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC)CC	0.95	1.0
Compound_293	COP(=S)(SCc1nc(N)nc(n1)N)OC	0.39	0.0
Compound_294	CCCCCCOP(=S)(OCCCCCC)S	0.87	1.0
Compound_295	OCC=C(C=CC=C(C=CC1=C(C)C=CCC1(C)C)C)C	0.17	0.0
Compound_296	CCC(C(=O)O)Br	0.9	1.0
Compound_297	FC(Br)(F)F	0.98	1.0
Compound_298	C[Si](Cl)(Cl)C	0.99	1.0
Compound_299	O=CC(F)(F)F	0.83	1.0
Compound_300	O=C1C(=O)c2c3c1cccc3ccc2	0.94	1.0
Compound_301	CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)[N+](C)(C)C)C	0.39	0.0
Compound_302	CCC(C(C(=O)OCC)C(=O)OCC)C	0.65	1.0
Compound_303	C=CC1CN2CCC1CC2C(=O)c1ccnc2c1cc(OC)cc2	0.17	0.0
Compound_304	COc1ccc(cc1O)CC1N(C)CCc2c1cc(OC)c(c2)OC	0.02	0.0
Compound_305	Cc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)C	0.59	1.0
Compound_306	OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1cnc2c1ncnc2O	0.02	0.0
Compound_307	CCOC(=O)C(C(C(=O)OCC)O)O	0.7	1.0
Compound_308	O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C[S+]1C2CCC1	0.04	0.0
Compound_309	CCC(=O)OC1(CC(C)N(CC1C)C)c1ccccc1	0.01	0.0
Compound_310	NNC(c1ccccc1)C	0.87	1.0
Compound_311	O=Cc1ccc2c(c1)cccc2	0.99	1.0
Compound_312	N#CC1CC2CC1C=C2	0.91	1.0
Compound_313	O=C(NCSc1nc2c(s1)cccc2)NCSc1nc2c(s1)cccc2	0.54	1.0
Compound_314	CC(C1CCCCC1O)C	0.4	0.0
Compound_315	Cl[Si](C1CCCCC1)(Cl)Cl	0.98	1.0
Compound_316	Clc1cccc(c1)C(F)(F)F	0.85	1.0
Compound_317	OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.14	0.0
Compound_318	OC1C(O)C(OC1n1cnc2c1ncnc2S)COP(=O)(O)O	0.12	0.0
Compound_319	CCC(c1ccc(c(c1)Sc1cc(ccc1O)C(CC)(C)C)O)(C)C	0.91	1.0
Compound_320	CCCCCCCCCCCCCCCCC([N+](C)(C)C)C(=O)[O-]	0.06	0.0
Compound_321	Nc1cc(N)c(cc1N=C1C=CC(=[N+](C)C)C=C1)C	0.26	0.0
Compound_322	O=c1[nH]c(=O)[nH]cc1C(F)(F)F	0.04	0.0
Compound_323	ClCC[NH+](Cc1ccccc1)Cc1ccccc1	0.68	1.0
Compound_324	COc1cc(NC(=O)c2ccccc2)c(cc1[N+]#N)C	0.85	1.0
Compound_325	OC(=O)C(Cl)(F)F	0.84	1.0
Compound_326	CC(C(Br)(Br)Br)(O)C	0.89	1.0
Compound_327	CCCC(C1(CC)C(=O)NC(=O)NC1=O)CC	0.02	0.0
Compound_328	OC(=O)C(C(C(=O)O)(O)O)(O)O	0.03	0.0
Compound_329	O=CC(C(Cl)C)(Cl)Cl	0.94	1.0
Compound_330	OC(C(C(Cl)C)(Cl)Cl)O	0.49	0.0
Compound_331	CCN1c2ccccc2[Si](c2c1cccc2)(c1ccccc1)c1ccccc1	0.81	1.0
Compound_332	C=CC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_333	CCC(=O)C(c1ccccc1)(c1ccccc1)C(CN1CCCCC1)C	0.06	0.0
Compound_334	C=CCC1(C(=O)NC(=O)NC1=O)C1CCC=C1	0.06	0.0
Compound_335	O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	0.98	1.0
Compound_336	OC(c1ccccc1)(C1CCCC1)CCN1CCCCC1	0.01	0.0
Compound_337	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)CC	0.46	0.0
Compound_338	CCCC[Sn]1(CCCC)SCC(=O)O1	0.93	1.0
Compound_339	CCCCCCC(CC=CCCCCCCCC(=O)OCC(CO)(CO)CO)O	0.67	1.0
Compound_340	ON=Cc1ccccc1O	0.32	0.0
Compound_341	CC(CN1CCN(C(C1)C)CC(O)C)O	0.03	0.0
Compound_342	OC1C(O)C(OC1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O	0.01	0.0
Compound_343	OOC1(C)CCC(CC1)C(C)C	0.67	1.0
Compound_344	CCO[Si](OCC)(C)C	0.91	1.0
Compound_345	CCC(CCC(CC)(O)C)(O)C	0.66	1.0
Compound_346	BrCC(Br)C	0.97	1.0
Compound_347	CCC(C(=O)OCCOCCOCCOC(=O)C(CC)CC)CC	0.6	1.0
Compound_348	C=CC(=O)OCC1CC2CC1C=C2	0.98	1.0
Compound_349	ClC1OCCOC1Cl	0.8	1.0
Compound_350	O=C1CC(C(O1)(C)C)C(=O)O	0.15	0.0
Compound_351	ClCCOS(=O)(=O)c1ccc(cc1)C	0.82	1.0
Compound_352	OC(=O)CCC(=O)OCC(=O)C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(=O)C2	0.27	0.0
Compound_353	CC[N+](C)(C)C	0.12	0.0
Compound_354	CCN(c1cccc(c1)C(=O)O)CC	0.37	0.0
Compound_355	OCC(CN(c1cccc(c1)C)CC)O	0.1	0.0
Compound_356	CN(c1ccc2c(c1)[o+]c1c(c2)ccc(c1)N(C)C)C	0.9	1.0
Compound_357	O=C1c2cccc(c2C(=O)c2c1c(ccc2)Nc1ccc(cc1)C)Nc1ccc(cc1)C	0.82	1.0
Compound_358	FC(Cl)(F)F	0.83	1.0
Compound_359	ClC(C(Cl)(F)F)(Cl)Cl	0.81	1.0
Compound_360	O=C1CC2C(C1(CC2)CS(=O)(=O)O)(C)C	0.25	0.0
Compound_361	Nc1cc(Cl)c(cc1S(=O)(=O)O)C	0.48	0.0
Compound_362	OC(=O)C(c1ccccc1)Cc1ccc(cc1)O	0.69	1.0
Compound_363	O=C1NC(=O)NC1c1ccccc1	0.02	0.0
Compound_364	BrCC(Br)(F)F	0.95	1.0
Compound_365	ClCC(F)(F)F	0.96	1.0
Compound_366	COc1c2c(CCN(C2O)C)cc2c1OCO2	0.09	0.0
Compound_367	BrCc1ccccc1C	0.96	1.0
Compound_368	O=CC1CC=CCC1C	0.59	1.0
Compound_369	Brc1cccc2c1cccc2	1.0	1.0
Compound_370	CCC1CC2CN3C1C(C2)c1[nH]c2c(c1CC3)cc(cc2)OC	0.01	0.0
Compound_371	O=C1c2cc(Cl)c(cc2C(=O)c2c1cccc2)N	0.99	1.0
Compound_372	OCC1OC(C(C1OP(=O)([O-])[O-])O)n1ccc(nc1=O)N	0.01	0.0
Compound_373	C[Si]1(O[Si](C)(O[Si](O[Si](O1)(C)c1ccccc1)(C)c1ccccc1)c1ccccc1)c1ccccc1	0.87	1.0
Compound_374	CCOC(=O)C(CC)(O)C	0.68	1.0
Compound_375	c1ccc(cc1)[Sn](c1ccccc1)(c1ccccc1)S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_376	CC[N+](Cc1ccccc1)(CCOc1ccc(cc1)C(CC(C)(C)C)(C)C)CC	0.17	0.0
Compound_377	CCO[Si](OCC)(OCC)C=C	0.94	1.0
Compound_378	CCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC	0.98	1.0
Compound_379	CCCCC(=O)OCC(COC(=O)CCCC)(COC(=O)CCCC)CC	0.53	1.0
Compound_380	ClC(c1ccccc1)c1ccccc1	0.91	1.0
Compound_381	OC(=O)C(=Cc1ccccc1)c1ccccc1	0.6	1.0
Compound_382	OCC1OC(C(C1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_383	FC(=C(Cl)Cl)F	0.94	1.0
Compound_384	Clc1ccc2c(c1)c(=O)c1c(s2)cccc1	0.89	1.0
Compound_385	CC(=O)C=CC1C(=C)CCC(C1(C)C)C	0.97	1.0
Compound_386	OOC(c1cccc(c1)C(C)C)(C)C	0.84	1.0
Compound_387	Oc1ccc2c(c1)c1ccccc1o2	0.99	1.0
Compound_388	CC(=O)OCCOC(=O)c1ccccc1O	0.88	1.0
Compound_389	COc1ccc(cc1)C(S(=O)(=O)O)O	0.44	0.0
Compound_390	ClC(c1c(Cl)cccc1Cl)Cl	0.26	0.0
Compound_391	ClS(=O)(=O)c1ccc2c(c1)cccc2	0.99	1.0
Compound_392	CCOc1ccc(cc1OC)CC(=O)NC(Cc1ccc(c(c1)OC)OC)C	0.1	0.0
Compound_393	O=C(c1ccccc1)Oc1ccc2c(c1)cccc2	0.99	1.0
Compound_394	OOC(=O)c1ccccc1	0.59	1.0
Compound_395	Clc1ncnc2c1nc[nH]2	0.73	1.0
Compound_396	OCC(=O)C1(O)CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O	0.25	0.0
Compound_397	CC(=O)N1CCCC1C(=O)O	0.01	0.0
Compound_398	FC(Br)(Br)F	0.98	1.0
Compound_399	C[Si](Cl)(C)C	0.97	1.0
Compound_400	C[Si](Cl)(Cl)Cl	0.98	1.0
Compound_401	CC(c1ccccc1)OC(c1ccccc1)C	0.97	1.0
Compound_402	O=Cc1ccc(cc1)N(CCC#N)C	0.36	0.0
Compound_403	O=N(=O)c1ccc(c(c1)N(=O)=O)F	0.98	1.0
Compound_404	OCC(=O)C1CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)CCC12C	0.23	0.0
Compound_405	CN1CC(C=C2C1Cc1c[nH]c3c1c2ccc3)C(=O)O	0.02	0.0
Compound_406	CCC(OP(=S)(OC(CC)C)S)C	0.8	1.0
Compound_407	O=S1(=O)CCOCC1	0.74	1.0
Compound_408	BrCCC(Br)C	0.89	1.0
Compound_409	CCCC(Br)C	0.98	1.0
Compound_410	CC(=O)OC1CCC2C1(C)CCC1C2CCC2C1(C)C=CC(=O)C2	0.84	1.0
Compound_411	CCCCC(COC(=O)C1CCCCC1C(=O)OCC(CCCC)CC)CC	0.59	1.0
Compound_412	CC1CCC(=O)N1	0.21	0.0
Compound_413	CC(=O)Oc1cccc(c1)OC(=O)C	0.74	1.0
Compound_414	CC[N+](c1cccc(c1)O)(CC)CC	0.12	0.0
Compound_415	OCC1C2C=CC(C1CO)C2	0.33	0.0
Compound_416	CCOC(=O)COC(=O)c1ccccc1C(=O)OC	0.66	1.0
Compound_417	Nc1ccc(cc1)N=Nc1cccc(c1)S(=O)(=O)O	0.98	1.0
Compound_418	CCc1cc(CC)cc(c1)CC	0.89	1.0
Compound_419	CCCC(OC=C)OC=C	0.99	1.0
Compound_420	CC(Cn1c(=O)n(C)c2c(c1=O)n(C)cn2)O	0.01	0.0
Compound_421	CC(NCC(c1ccc(c(c1)Cl)Cl)O)C	0.0	0.0
Compound_422	Oc1ccc2c(c1N=Nc1ccccn1)cccc2	0.09	0.0
Compound_423	N1CNCNC1	0.17	0.0
Compound_424	CCCCCCCCC=CCCCCCCCC(=O)OCCOC	0.98	1.0
Compound_425	NC(=N)NCCCCCCCCCCNC(=N)N	0.54	1.0
Compound_426	ClCC(=O)c1ccc(c(c1)O)O	0.9	1.0
Compound_427	CCCCOC(=O)C(C(C(=O)OCCCC)O)O	0.55	1.0
Compound_428	OC(=O)CSC(C(=O)O)CC(=O)O	0.24	0.0
Compound_429	CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.25	0.0
Compound_430	OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C	0.0	0.0
Compound_431	CCN(CCn1c2cc(OC)ccc2c2c1C1CC3C(CN1CC2)CC(C(C3C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC)CC	0.21	0.0
Compound_432	O=C(c1cccnc1)OCC1CCCO1	0.22	0.0
Compound_433	O=c1nc[nH]c(=O)[nH]1	0.03	0.0
Compound_434	N#[N+]c1ccccc1	0.96	1.0
Compound_435	NCc1cccc(c1)F	0.53	1.0
Compound_436	C[N+](Cc1ccccc1)(Cc1ccccc1)C	0.14	0.0
Compound_437	NC(=N)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)NC(=O)C(CC(=O)N)N	0.01	0.0
Compound_438	OCC1OC(C(C1O)O)n1ncc(nc1=O)O	0.02	0.0
Compound_439	Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.99	1.0
Compound_440	C1=CC2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)C=C1	0.25	0.0
Compound_441	N1CCC=N1	0.04	0.0
Compound_442	C[Si](c1ccccc1)(O[Si](c1ccccc1)(C)C)C	0.96	1.0
Compound_443	O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N	0.23	0.0
Compound_444	CCCC1CCCCC1=O	0.99	1.0
Compound_445	OCCNc1ccccc1Cl	0.52	1.0
Compound_446	Oc1ccc(c(c1)O)N=Nc1ccc(cc1)N(=O)=O	0.92	1.0
Compound_447	CC[N+](CCOc1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)(CC)CC	0.04	0.0
Compound_448	CCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC	0.92	1.0
Compound_449	O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1	0.31	0.0
Compound_450	O=N(=O)c1ccc(c(c1)C(F)(F)F)N	0.96	1.0
Compound_451	CC(CNC1CCCCC1)O	0.05	0.0
Compound_452	ON=Cc1cc[n+](cc1)CCC[n+]1ccc(cc1)C=NO	0.04	0.0
Compound_453	CC[Sn](OS(=O)(=O)O[Sn](CC)(CC)CC)(CC)CC	0.59	1.0
Compound_454	OC(=O)CN(C(=N)NP(=O)(O)O)C	0.06	0.0
Compound_455	CC12CCC(=CC1=CCC1C2CCC2(C1CCC2(C)O)C)OC1CCCC1	0.09	0.0
Compound_456	OCCNC(COc1ccccc1)C	0.06	0.0
Compound_457	ICCC1OCC(O1)CO	0.9	1.0
Compound_458	OCCc1ccc(cc1)N	0.2	0.0
Compound_459	CCN(CCSC(=S)N(c1ccccc1)c1ccccc1)CC	0.11	0.0
Compound_460	FC(c1ccccc1)(F)F	0.79	1.0
Compound_461	Cl[Si](c1ccccc1)(Cl)Cl	0.99	1.0
Compound_462	CCC(CN)C	0.41	0.0
Compound_463	CCC(c1ccccc1)(COC(=O)N)O	0.06	0.0
Compound_464	O=C(OCC1CCCO1)CCCCC(=O)OCC1CCCO1	0.73	1.0
Compound_465	CCOC(=O)C(C(=O)OCC)NC(=O)c1ccccc1	0.18	0.0
Compound_466	OC(c1nc2c([nH]1)cccc2)c1ccccc1	0.25	0.0
Compound_467	CC(CC)CC(=O)O	0.57	1.0
Compound_468	CCOC(=O)OCC	0.92	1.0
Compound_469	SC(=S)N1CCNCC1	0.04	0.0
Compound_470	CCOC(=O)C(C(=O)CCl)Cl	0.92	1.0
Compound_471	O=N(=O)c1cc(ccc1O)S(=O)(=O)C	0.83	1.0
Compound_472	CC(C(Cl)(Cl)Cl)O	0.9	1.0
Compound_473	FC(C(Cl)(F)F)(Cl)F	0.86	1.0
Compound_474	C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1	0.03	0.0
Compound_475	OC1CN(C2=CC(=O)C(=O)C=C12)C	0.03	0.0
Compound_476	C[N+]1(C)CCN(CC1)c1ccccc1	0.01	0.0
Compound_477	CC(=O)N(c1ccc(cc1)N(=O)=O)C	0.96	1.0
Compound_478	CC(C(=O)Cl)Oc1ccccc1	0.99	1.0
Compound_479	Oc1ccc2c(c1)nc1c(n2)cc(c(c1)N)C	0.74	1.0
Compound_480	CCOC(=O)C(C(=O)OCC)(C(CC)C)CC	0.6	1.0
Compound_481	Cl[Si](c1ccccc1)(c1ccccc1)c1ccccc1	1.0	1.0
Compound_482	CC[Si](OCC)(OCC)OCC	0.99	1.0
Compound_483	CCO[Si](OCC)(OCC)OCC	0.97	1.0
Compound_484	CC1CN1P(=O)(c1ccccc1)N1CC1C	0.31	0.0
Compound_485	CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl	1.0	1.0
Compound_486	CCOC(OCC)(OCC)C	0.94	1.0
Compound_487	CCC(c1ccccc1)C(=O)N	0.44	0.0
Compound_488	CC1CCCC(C1CCC([N+](CCCCCC[N+](C(CCC1C(C)CCCC1(C)C)C)(C)C)(C)C)C)(C)C	0.19	0.0
Compound_489	O=CC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)C)OC(=O)C	0.16	0.0
Compound_490	C=C[Si](Cl)(Cl)C	0.92	1.0
Compound_491	FC(C(Br)(F)F)(Br)F	0.98	1.0
Compound_492	CC1CCC2N(C1)CC1C(C2(C)O)(O)C(O)CC2(C1(O)CC1C2CCC2C1(C)CCC(C2O)OC(=O)C)O	0.02	0.0
Compound_493	CN(CC(C(c1ccccc1)(Cc1ccccc1)O)C)C	0.01	0.0
Compound_494	CCC(CCO[Si](O[Si](OCCC(CC)C)(OCCC(CC)C)OCCC(CC)C)(OCCC(CC)C)OCCC(CC)C)C	0.97	1.0
Compound_495	Cl[Si](c1ccccc1)(c1ccccc1)Cl	0.99	1.0
Compound_496	ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl	0.4	0.0
Compound_497	OC(=O)c1oc(cc(=O)c1)C(=O)O	0.19	0.0
Compound_498	CCCCOC(=O)C(C(=O)CCl)Cl	0.87	1.0
Compound_499	COc1cc(N(=O)=O)c(cc1NC(=O)c1ccccc1)OC	0.66	1.0
Compound_500	COc1cc(OC)c(cc1NC(=O)CC(=O)c1ccc(cc1)C(=O)CC(=O)Nc1cc(Cl)c(cc1OC)OC)Cl	0.32	0.0
Compound_501	C[Si](O[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C	0.63	1.0
Compound_502	CCCCCCCCCCCCCCCCCC(=O)OC=C	0.97	1.0
Compound_503	NNc1cc(ccc1Cl)S(=O)(=O)O	0.84	1.0
Compound_504	O=N(=O)c1cccc(c1)C(F)(F)F	0.99	1.0
Compound_505	Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N	0.6	1.0
Compound_506	CCCCC(COC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)CC	0.92	1.0
Compound_507	COc1cc2C(C)NCCc2cc1O	0.03	0.0
Compound_508	CCCCC(=O)OC1CC(C)CCC1C(C)C	0.63	1.0
Compound_509	OCC(C(C1OC(=O)C(C1O)O)O)O	0.12	0.0
Compound_510	CCS(=O)(=O)c1ccc(cc1)C=NNC(=S)N	0.29	0.0
Compound_511	OCCN(c1ccc(cc1)N)CC	0.34	0.0
Compound_512	FC(F)(F)F	0.36	0.0
Compound_513	C=C[Si](Cl)(Cl)Cl	0.97	1.0
Compound_514	NCc1ccccc1F	0.42	0.0
Compound_515	CCC(c1ccccc1)C(=O)O	0.27	0.0
Compound_516	O=CC(C(C(C(COC1OC(C)C(C(C1O)O)O)O)O)O)O	0.15	0.0
Compound_517	COc1ccc(cc1)C(=O)C(c1ccc(cc1)OC)O	0.51	1.0
Compound_518	c1ccc2c(c1)nc(cc2)c1ccc2c(n1)cccc2	0.99	1.0
Compound_519	CCN(c1ccccc1)CC[N+](C)(C)C	0.19	0.0
Compound_520	O=C(C(O)C)Oc1ccc2c(c1)cccc2	0.97	1.0
Compound_521	Nc1cc(cc2c1c(cc(c2)S(=O)(=O)O)OS(=O)(=O)c1ccccc1)S(=O)(=O)O	0.99	1.0
Compound_522	CCCC(C1C(=O)NC(=O)NC1=O)C	0.06	0.0
Compound_523	CC(C(=O)c1ccccc1)C[NH+](C)C	0.1	0.0
Compound_524	COC1OCC(C(C1O)O)O	0.45	0.0
Compound_525	C=CC1=C(C)C(=CC2=NC(=Cc3[nH]c(c(c3CCC(=O)O)C)C=C3NC(=O)C(=C3C=C)C)C(=C2C)CCC(=O)O)NC1=O	0.02	0.0
Compound_526	O=C(c1ccccc1)Oc1cccc(c1)OC(=O)c1ccccc1	0.91	1.0
Compound_527	OCCOC(=O)c1ccccc1	0.84	1.0
Compound_528	OC(c1ccccc1)COC(=O)N	0.05	0.0
Compound_529	OS(=O)(=O)c1cc2onnc2c2c1cccc2	0.89	1.0
Compound_530	CCNc1cc(ccc1C)S(=O)(=O)O	0.46	0.0
Compound_531	NNc1ccc(cc1C)S(=O)(=O)O	0.88	1.0
Compound_532	BrC(=C)c1ccccc1	0.99	1.0
Compound_533	O=NNNC(NNNNC(N)N)N	0.57	1.0
Compound_534	CC(C1CCC2C(=C1)CCC1C2(C)CCCC1(C)C(=O)OCCOCCOC(=O)C1(C)CCCC2(C1CCC1=CC(CCC21)C(C)C)C)C	0.81	1.0
Compound_535	CCN(S(=O)(=O)c1cc(ccc1N)N(=O)=O)c1ccccc1	0.41	0.0
Compound_536	C=CC[Si](Cl)(Cl)Cl	0.95	1.0
Compound_537	C[Si](O[Si](C)(C)C)(C)C	0.27	0.0
Compound_538	CC(CC1(C)CO1)(C)C	0.92	1.0
Compound_539	OP(=O)(OCC[N+](C)(C)C)O	0.11	0.0
Compound_540	Cc1nc2c(o1)ccc1c2cccc1	0.79	1.0
Compound_541	ClS(=O)(=O)c1cccc2c1cccc2	1.0	1.0
Compound_542	S=c1sc2c(s1)nc1c(n2)cccc1	0.93	1.0
Compound_543	CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCN	0.45	0.0
Compound_544	O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1c(C)cc(cc1C)C)Nc1c(C)cc(cc1C)C	0.91	1.0
Compound_545	Oc1cccc2c1c(ccc2)S(=O)(=O)O	0.83	1.0
Compound_546	Oc1ccc(cc1)N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=Nc1c(O)ccc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_547	OCC1OC(C(C1O)OP(=O)([O-])[O-])n1ccc(nc1=O)N	0.01	0.0
Compound_548	OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)O	0.53	1.0
Compound_549	OC(=O)c1cccc2c1Sc1c(S2)cccc1C(=O)O	0.29	0.0
Compound_550	C=CC1CCC2C(C1)O2	0.89	1.0
Compound_551	C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C	0.94	1.0
Compound_552	C[Si](O[Si](O[Si](C)(C)C)(C)C)(O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)C	0.32	0.0
Compound_553	CCCCC[Si](Cl)(Cl)Cl	0.99	1.0
Compound_554	CN(CC(N)C)C	0.08	0.0
Compound_555	CCCCCCCCCCCC[N+](Cc1ccc(c(c1)Cl)Cl)(C)C	0.58	1.0
Compound_556	C=CCOP(OCC=C)OCC=C	0.92	1.0
Compound_557	CC(CNCC(C)C)C	0.65	1.0
Compound_558	OC(=O)CCC(C(=O)O)(N)C	0.02	0.0
Compound_559	c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1	1.0	1.0
Compound_560	c1ccc2c(c1)Oc1c3c2cccc3ccc1	1.0	1.0
Compound_561	C1=Cc2c3c(C1)cccc3ccc2	0.98	1.0
Compound_562	c1ccc2c(c1)ccc1c2c2cccc3c2c1ccc3	1.0	1.0
Compound_563	O=C(C(Cl)(F)F)C(Cl)(F)F	0.81	1.0
Compound_564	CCCCCCCCCCCCCCNCCC(O)C	0.62	1.0
Compound_565	CC[N+](CCOC(=O)CCC(=O)OCC[N+](CC)(C)C)(C)C	0.09	0.0
Compound_566	CCCCCCCCC=CCCCCCCCC(=O)NCCCN	0.3	0.0
Compound_567	ClC(=O)CCCCCCCCC(=O)Cl	0.97	1.0
Compound_568	c1ccc(cc1)OP1OCC2(CO1)COP(OC2)Oc1ccccc1	0.96	1.0
Compound_569	O=C(C([N+]1(C)CCCC1)C)N1c2ccccc2Sc2c1cccc2	0.07	0.0
Compound_570	OCC1OC(C(C1O)O)n1cnc2c1nc(Cl)nc2N	0.02	0.0
Compound_571	O=C=Nc1ccc(cc1)N(=O)=O	0.87	1.0
Compound_572	CCCCCCCCCCCCNC(=O)C[N+](Cc1ccccc1)(C)C	0.03	0.0
Compound_573	FC(c1cccc(c1)Nc1ccccc1)(F)F	0.86	1.0
Compound_574	OC(=O)c1ccc(cc1)C=Cc1ccc(cc1)C(=O)O	0.34	0.0
Compound_575	CC(CCCC(CCCC(C)C)C)CCCC1(C)CCc2c(O1)c(C)cc(c2C)O	0.07	0.0
Compound_576	C[Si](c1ccccc1)(Cl)Cl	0.98	1.0
Compound_577	OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1ccc(nc1=O)N	0.01	0.0
Compound_578	CC(=O)OC1CC2C(C1(O)C(=O)COC(=O)C)(C)CC(C1(C2CCC2=CC(=O)C=CC12C)F)O	0.24	0.0
Compound_579	OC1CCC(C(=CC=C2CCCC3(C2CCC3C(C=CC(C(C)C)C)C)C)C1)C	0.02	0.0
Compound_580	Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1	0.59	1.0
Compound_581	OS(=O)(=O)Cc1ccccc1	0.35	0.0
Compound_582	OCCN(CC(CCCC)CC)CC(CCCC)CC	0.87	1.0
Compound_583	CCCCCCCCC=CCCCCCCCC(=O)OCC1COCC1	0.96	1.0
Compound_584	CCCCCCCCCCCCCCCCCC[N+](CC)(C)C	0.85	1.0
Compound_585	OCCOc1ccc(cc1Cl)Cl	0.55	1.0
Compound_586	Oc1ccccc1C=NCCCN=Cc1ccccc1O	0.02	0.0
Compound_587	OC(=O)C1CC2CC1C=C2	0.47	0.0
Compound_588	Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O	0.14	0.0
Compound_589	O=C(Oc1ccccc1)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Oc1ccccc1	0.98	1.0
Compound_590	COc1ccc(cc1)Nc1ccc(cc1)[N+]#N	0.98	1.0
Compound_591	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)N(=O)=O	0.04	0.0
Compound_592	OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1	0.39	0.0
Compound_593	Nc1ccc(cc1)N=Nc1ccc(cc1)O	0.9	1.0
Compound_594	CCCCCCC(CC1OC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCC1OC1CC(OC(=O)C)CCCCCC)COC(=O)CCCCCCCC1OC1CC(OC(=O)C)CCCCCC)OC(=O)C	0.57	1.0
Compound_595	CCOC1CCC=CO1	0.98	1.0
Compound_596	ClC(=O)Cc1ccccc1	0.95	1.0
Compound_597	OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1ccc(nc1=O)N	0.01	0.0
Compound_598	N#N=C1C=CC(C(=C1)C(=O)O)O	0.46	0.0
Compound_599	CCCCC(CCC(CC(C)C)O)CC	0.79	1.0
Compound_600	CCCCC(c1ccccc1)OC(=O)CCC(=O)O	0.57	1.0
Compound_601	Oc1ccc2c(c1)cc(cc2)S(=O)(=O)[O-]	0.7	1.0
Compound_602	Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CCc1ccccc1	0.09	0.0
Compound_603	NC(=N)c1ccc(cc1)OCCCOc1ccc(cc1)C(=N)N	0.18	0.0
Compound_604	OCCCN1CCCCC1	0.57	1.0
Compound_605	OCC1CCC(O1)CO	0.96	1.0
Compound_606	C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1	0.14	0.0
Compound_607	O=CC(Cc1ccc(cc1)C(C)C)C	0.97	1.0
Compound_608	OC(=O)Cc1ccc(cc1)N(=O)=O	0.58	1.0
Compound_609	COC(=O)C=CC(=O)NC(=O)N	0.19	0.0
Compound_610	COC(=O)CCN(CCC(=O)OC)C	0.09	0.0
Compound_611	CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC	0.91	1.0
Compound_612	CCCC[Sn+](CCCC)CCCC	0.96	1.0
Compound_613	CCC1CCC(NC1)C	0.24	0.0
Compound_614	CCN(CC=CCN(CC)CC)CC	0.27	0.0
Compound_615	CC(=O)CC1CCC=C1	0.9	1.0
Compound_616	NN1CCN(CC1)N	0.16	0.0
Compound_617	CCCCCCCCCCCCCCCC(=O)OCC1CCCO1	0.95	1.0
Compound_618	OC(CCl)CC#N	0.86	1.0
Compound_619	CC(CC(C)C)NC(CC(C)C)C	0.08	0.0
Compound_620	CCCCCCCCC=CCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCC=CCCCCCCCC	0.83	1.0
Compound_621	O=CC(CCCC(CCCC(C)C)C)C	0.77	1.0
Compound_622	NC(=N)c1ccc(cc1)C=Cc1ccc(cc1)C(=N)N	0.2	0.0
Compound_623	COc1cc(ccc1OC)C=C(N(=O)=O)C	0.59	1.0
Compound_624	NN(c1cccc(c1)C(=O)N)C(=O)N	0.6	1.0
Compound_625	CN1CCN(CC1)CC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.02	0.0
Compound_626	CC[N+](CCOC(=O)C(c1cccs1)(C1CCCC1)O)(CC)C	0.19	0.0
Compound_627	CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C	0.92	1.0
Compound_628	CCC(CC(C)C)CO	0.59	1.0
Compound_629	OCC1OC(C(C1O)OP(=O)(O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_630	CCC1CN2CCC1CC2C(c1ccnc2c1cc(OCCCCCC(C)C)cc2)O	0.05	0.0
Compound_631	OC(=O)c1cnccn1	0.15	0.0
Compound_632	OC(=O)C(NC(=O)N)NC(=O)N	0.03	0.0
Compound_633	CCC(c1ccccc1)C1[NH2+]OC([NH2+]1)CC[NH+](CC)CC	0.08	0.0
Compound_634	OCc1ccccc1OC1OC(COC(=O)c2ccccc2)C(C(C1O)O)O	0.27	0.0
Compound_635	Oc1ccc(cc1Br)c1ccccc1	0.99	1.0
Compound_636	c1cc(cc(c1)c1ccccc1)c1ccccc1	0.15	0.0
Compound_637	FC(c1ccc2c(c1)Nc1c(S2)cccc1)(F)F	0.49	0.0
Compound_638	OC(=C(C(=O)O)O)C(=O)O	0.23	0.0
Compound_639	CC(=O)Nc1cc2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)N)S(=O)(=O)[O-]	0.38	0.0
Compound_640	OC(=O)C1CCC(C1(C)C)(C)C(=O)O	0.14	0.0
Compound_641	O=C1OC2C(C1C1(O)CC3C4(C1(C2OC4=O)C)O3)C(O)(C)C	0.23	0.0
Compound_642	OC(C[N+](C)(C)C)C[N+](C)(C)C	0.01	0.0
Compound_643	OCC1OC(OC2CCC3(C(=C2)CCC2C3CCC3(C2(O)CCC3c2ccc(=O)oc2)C)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O	0.11	0.0
Compound_644	CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C	0.06	0.0
Compound_645	OC(=O)C1CC=CCC1C(=O)O	0.45	0.0
Compound_646	CC(C1=CC23CCC4C(C3CC1C(C2C(=O)O)C(=O)O)(C)CCCC4(C)C(=O)O)C	0.05	0.0
Compound_647	N#CC1CC(C1(F)F)(F)F	0.86	1.0
Compound_648	FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F	0.96	1.0
Compound_649	CC(C1CCC2C(=C1)CCC1C2(C)CCCC1(C)C(=O)OC(COC(=O)C1(C)CCCC2C1CCC1=CC(CCC21C)C(C)C)COC(=O)C1(C)CCCC2C1CCC1=CC(CCC21C)C(C)C)C	0.66	1.0
Compound_650	ICS(=O)(=O)[O-]	0.87	1.0
Compound_651	COC([SiH2]CCC(F)(F)F)OC	0.98	1.0
Compound_652	BrCC(Br)F	0.89	1.0
Compound_653	FCC(=O)Cl	0.87	1.0
Compound_654	FC(C(=O)C(F)F)F	0.93	1.0
Compound_655	CCCC(c1cc(Sc2cc(cc(c2O)C(CCC)C)C(CCC)C)c(c(c1)C(CCC)C)O)C	0.92	1.0
Compound_656	CCCNCCN	0.39	0.0
Compound_657	CN(CC=CCN(C)C)C	0.11	0.0
Compound_658	CCCCCCCCCCC(C(=O)O)Br	0.92	1.0
Compound_659	O=CCC(CCCC(=C)C)C	0.53	1.0
Compound_660	CCCCCSSCCCCC	0.97	1.0
Compound_661	COc1ccc(cc1)S(=O)(=O)Cl	0.96	1.0
Compound_662	CCC(c1ccccc1)C(=O)OCC	0.97	1.0
Compound_663	O=CCCCC(C=O)O	0.52	1.0
Compound_664	Fc1ccc(cc1)C(=O)c1ccccc1	0.95	1.0
Compound_665	CC(C(=O)c1ccc(cc1)F)Cl	0.99	1.0
Compound_666	Nc1ccccc1F	0.98	1.0
Compound_667	OCc1cccc(c1)C(F)(F)F	0.75	1.0
Compound_668	CC(=O)Nc1cccc(c1)F	0.88	1.0
Compound_669	O=Cc1ccc(c(c1)F)OC	0.95	1.0
Compound_670	ICC(F)(F)F	0.96	1.0
Compound_671	N#CC(F)(F)F	0.82	1.0
Compound_672	FC(C(Br)(F)F)Br	0.99	1.0
Compound_673	FC(C(Cl)(Cl)Cl)Cl	0.8	1.0
Compound_674	ClC(C(Cl)(Cl)F)Cl	0.86	1.0
Compound_675	ClC(C(=O)F)Cl	0.91	1.0
Compound_676	FC(=O)C(Cl)(F)F	0.77	1.0
Compound_677	CCC(C1NC(=O)C(NC(=O)CCSSCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CC(C)C)Cc1ccc(cc1)O)C	0.02	0.0
Compound_678	CC1Nc2ncncc2NC1C	0.07	0.0
Compound_679	CC[Si](Cl)(Cl)Cl	0.99	1.0
Compound_680	CC1CCCCN1	0.3	0.0
Compound_681	C1CC[NH+](CC1)CC1COc2c(O1)cccc2	0.02	0.0
Compound_682	OC(=O)CN(N=Nc1cc(Cl)ccc1C)C	0.2	0.0
Compound_683	OC1CCC(=C(C1)C=CC1=CCCC2(C1CCC2C(C=CC(C(C)C)C)C)C)C	0.02	0.0
Compound_684	CCC#CC(O)C	0.81	1.0
Compound_685	c1ccc2c(c1)Sc1c(S2)cccc1	0.91	1.0
Compound_686	COc1cc(OC)c2c(c1)CCN1(C2CC(OC(=O)C)C(C1)C(=O)N)(CC)CC	0.07	0.0
Compound_687	CCC(C(=O)C)(O)C	0.66	1.0
Compound_688	OCCc1sc(=S)n(c1C)Cc1cnc(nc1N)C	0.02	0.0
Compound_689	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCOP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O	0.01	0.0
Compound_690	OCC1OC(C2(C1(O)C2(C)C)O)n1cnc2c1ncnc2N	0.02	0.0
Compound_691	Nc1c(F)cccc1Cl	0.94	1.0
Compound_692	Fc1cc(F)c(c(c1)F)N	0.94	1.0
Compound_693	Fc1ccc(c(c1)N)F	0.96	1.0
Compound_694	Fc1ccc(c(c1)N)N	0.51	1.0
Compound_695	O=N(=O)c1cc(N(=O)=O)c(cc1N)F	0.92	1.0
Compound_696	FC(c1cc(N)cc(c1)N)(F)F	0.69	1.0
Compound_697	N#Cc1cccc(c1)C(F)(F)F	0.87	1.0
Compound_698	O=N(=O)c1ccc(c(c1)N)F	0.94	1.0
Compound_699	Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)cc(c2c1nccc2)S(=O)(=O)O	0.92	1.0
Compound_700	CC[n+]1c(C=Cc2ccc(cc2)N(C)C)ccc2c1cccc2	0.55	1.0
Compound_701	C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C	0.08	0.0
Compound_702	OS(=O)(=O)c1cc2nnoc2c2c1cccc2	0.45	0.0
Compound_703	OC1=C(O)C(=O)C(=O)C(=O)C1=O	0.64	1.0
Compound_704	NNc1ccc(cc1)F	0.98	1.0
Compound_705	CSc1ccc(cc1)F	0.84	1.0
Compound_706	Fc1ccc(cc1)S	0.98	1.0
Compound_707	OCCF	0.96	1.0
Compound_708	CCCCCCF	0.98	1.0
Compound_709	CCCCCCCCC=CCCCCCCCC(=O)OCCCCC	0.91	1.0
Compound_710	ClC(=O)CCCCCC(=O)Cl	0.95	1.0
Compound_711	CCCCCC(=O)Cl	0.98	1.0
Compound_712	CCCCCCCCCCCCCCCCC(C(=O)O)Br	0.93	1.0
Compound_713	F[Si](c1ccccc1)(c1ccccc1)c1ccccc1	1.0	1.0
Compound_714	CCOC(=O)C(Cl)(Cl)F	0.95	1.0
Compound_715	c1ccc2c(n1)c1cccc3c1c2ccc3	0.99	1.0
Compound_716	c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1	1.0	1.0
Compound_717	c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3ccc2c1cccc2	1.0	1.0
Compound_718	C1CCCCC2(CC1)COCC2	0.76	1.0
Compound_719	c1ccc2c(c1)ccc1c2c2ccccc2cc1	1.0	1.0
Compound_720	c1cc2cccc3c2c(c1)c1c2c(sc31)c1c3c2cccc3ccc1	1.0	1.0
Compound_721	c1ccc2c(c1)ccc1c2c2ccccc2[nH]1	1.0	1.0
Compound_722	c1ccc2c(c1)c1cc3ccc4c5c3c(c1cc2)ccc5ccc4	1.0	1.0
Compound_723	c1ccc2c(c1)c1cc3ccc4c5c3c3c1c(c2)ccc3cc5c1c(c4)cccc1	1.0	1.0
Compound_724	c1cc2ccc3c4c2c(c1)cnc4ccc3	1.0	1.0
Compound_725	c1cc2ccc3c4c2c(c1)c1cccc(c41)cc3	1.0	1.0
Compound_726	c1ccc2c(c1)Cc1c2c2ccccc2cc1	1.0	1.0
Compound_727	c1ccc2c(c1)c1occc1cc2	0.99	1.0
Compound_728	c1ccc2c(c1)c1[nH]c3c(c1cc2)cccc3	1.0	1.0
Compound_729	c1ccc2c(c1)c1Cc3c(c1cc2)cc1c(c3)cccc1	1.0	1.0
Compound_730	c1ccc2c(c1)Cc1c2nc2c(c1)cccc2	0.99	1.0
Compound_731	c1ccc2c(c1)c1cc3cc4ccccc4cc3cc1C2	1.0	1.0
Compound_732	c1ccc2c(c1)nncc2	0.9	1.0
Compound_733	C1Oc2c(O1)cc1c(c2)[nH]cc1	0.96	1.0
Compound_734	C1C2C3C2C2C1C32	0.9	1.0
Compound_735	C1CC2CC1C1C2O1	0.66	1.0
Compound_736	C1CN2CC1CC2	0.15	0.0
Compound_737	[CH-]1C=CC=C1	0.96	1.0
Compound_738	CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)O	0.23	0.0
Compound_739	CC1OC(C)CN(C1)Sc1nc2c(s1)cccc2	0.85	1.0
Compound_740	COc1ccc(cc1Br)C(=O)O	0.97	1.0
Compound_741	CC(CC(C(=O)O)(N)C)C	0.05	0.0
Compound_742	CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C)C	0.41	0.0
Compound_743	C1CN2CCOB(O1)OCC2	0.56	1.0
Compound_744	O1CC2C(C1)O2	0.71	1.0
Compound_745	c1ccnnc1	0.72	1.0
Compound_746	N#N=C1C=CC(C=C1)S(=O)(=O)O	0.47	0.0
Compound_747	C[Si](c1ccccc1)(c1ccccc1)Cl	0.99	1.0
Compound_748	O=C1CCC2(C(=C1O)CCC1C2CCC2(C1CCC2(C)O)C)C	0.23	0.0
Compound_749	C=C1CCC(=CC1)C(C)C	0.34	0.0
Compound_750	N#[N+]c1ccc(cc1)N(C)C	0.92	1.0
Compound_751	C1CC=COC1C=O	0.86	1.0
Compound_752	Ic1ccc(cc1)N1[NH2+]C(=NN1c1ccc(cc1)N(=O)=O)c1ccccc1	0.86	1.0
Compound_753	CCC1CN2CCc3c(C2CC1CC1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC	0.17	0.0
Compound_754	CCC1CN2CCC1CC2C(c1ccnc2c1cccc2)O	0.0	0.0
Compound_755	Clc1cccc2c1c(ccc2)S(=O)(=O)O	0.96	1.0
Compound_756	CCCCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N	0.11	0.0
Compound_757	ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC	0.22	0.0
Compound_758	FC(c1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N)(F)F	0.05	0.0
Compound_759	OCCN(C(COc1ccccc1)C)Cc1ccccc1	0.09	0.0
Compound_760	NC(C(=O)O)Cc1c[nH]c2c1cc(F)cc2	0.03	0.0
Compound_761	Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O	0.01	0.0
Compound_762	CSC1OC(CO)C(C(C1O)O)O	0.53	1.0
Compound_763	FC1(F)C(CC1(F)F)[Si](C)(C)C	0.92	1.0
Compound_764	FC(=O)c1ccccc1C(F)(F)F	0.88	1.0
Compound_765	CC(=O)c1ccc(c2c1cccc2)F	0.96	1.0
Compound_766	OCC1OC(Oc2c(N)nc([nH]c2=O)N)C(C(C1O)O)O	0.01	0.0
Compound_767	CCN(CCOc1c(OCCN(CC)CC)cccc1OCCN(CC)CC)CC	0.12	0.0
Compound_768	Cc1ccc(cc1)C(=O)c1ccc(cc1)O	0.99	1.0
Compound_769	COc1ccccc1F	0.98	1.0
Compound_770	Fc1ccc(cc1)c1ccccc1	0.99	1.0
Compound_771	O=C(c1ccccc1)CC(=O)C(F)(F)F	0.87	1.0
Compound_772	Fc1cc(Br)c(cc1Br)F	0.99	1.0
Compound_773	Fc1cc(Br)c(cc1F)F	0.98	1.0
Compound_774	Fc1cc(F)c(cc1F)F	0.95	1.0
Compound_775	O=N(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.97	1.0
Compound_776	N#Cc1cc(ccc1Cl)C(F)(F)F	0.89	1.0
Compound_777	ClC(=O)c1ccc(cc1)C(F)(F)F	0.89	1.0
Compound_778	OC(=O)c1ccc(cc1)OC(F)(F)F	0.62	1.0
Compound_779	Fc1ccc(cc1)Oc1ccc(cc1)F	0.99	1.0
Compound_780	OC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N	0.02	0.0
Compound_781	Oc1ccc2c(c1)OC(=Cc1ccc(c(c1)O)O)C2=O	0.93	1.0
Compound_782	CCCCCCCCC1OC1CCCCCCCC(=O)OCCCC	0.92	1.0
Compound_783	CCCCCCCCCCCCOc1ccc(cc1NC(=N)N)NC(=N)N	0.24	0.0
Compound_784	Cc1ccc2c(c1)Sc1c(S2)cc(cc1)C	0.79	1.0
Compound_785	Nc1ccc2c(c1)sc1c(n2)ccc(=N)c1	0.22	0.0
Compound_786	CCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCC)C)C	0.4	0.0
Compound_787	CCC1C(Cc2c[nH]cn2)COC1=O	0.17	0.0
Compound_788	ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl	0.91	1.0
Compound_789	CCCCCCCC=CC(=O)O	0.86	1.0
Compound_790	CCCCCCCCCCCCF	0.99	1.0
Compound_791	O=C1CCC2(C(=C1)CCC1C2(F)C(O)CC2(C1CCC2(O)C(=O)C)C)C	0.22	0.0
Compound_792	OC(C(F)(F)F)c1ccccc1	0.85	1.0
Compound_793	Fc1ccccc1C(=O)c1ccccc1	0.97	1.0
Compound_794	Cc1cc(ccc1N=Nc1ccc(c(c1)C)N)S(=O)(=O)O	0.94	1.0
Compound_795	CN1CCN(C(C1)C)C	0.06	0.0
Compound_796	CCCCCCCCCCCCSSNC(=O)C(=O)NSSCCCCCCCCCCCC	0.38	0.0
Compound_797	CCCCC(CCC(O)C)CC	0.74	1.0
Compound_798	CN(CC(=O)O)N=Nc1ccc(cc1)C	0.05	0.0
Compound_799	OC1CCC2(C(C1)CCC1=C2CCC2(C1CCC2C(CCC=C(C)C)C)C)C	0.07	0.0
Compound_800	Fc1c(Br)c(F)c(c(c1F)Br)F	0.93	1.0
Compound_801	CC(=O)Nc1ccccc1C(F)(F)F	0.63	1.0
Compound_802	Fc1ccc(c(c1)N(=O)=O)Cl	0.94	1.0
Compound_803	ClCc1ccccc1F	0.84	1.0
Compound_804	OC(=O)C(Cc1cc(Br)c(c(c1)Br)O)N	0.09	0.0
Compound_805	C=CCc1ccccc1	0.99	1.0
Compound_806	CC(C#C)(OC(=O)N)CC	0.2	0.0
Compound_807	Cl[N-]S(=O)(=O)c1ccccc1	0.97	1.0
Compound_808	Nc1cccc2c1C(=O)c1c(C2=O)cccc1N	0.82	1.0
Compound_809	CCCCCC(=O)OCC(=O)C1C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.56	1.0
Compound_810	CC(CC(C(C)C)C)C	0.83	1.0
Compound_811	CCCC(C#CC(CCC)O)O	0.76	1.0
Compound_812	CCC(C(c1ccc(cc1)OC)CC)c1ccc(cc1)OC	0.79	1.0
Compound_813	COC(=O)C1=COC(C2C1CC1N(C2)CCc2c1[nH]c1c2cc(c(c1)OC)OC)C	0.18	0.0
Compound_814	OC(=O)C=CC(=O)NC(=O)N	0.11	0.0
Compound_815	O=C1c2ccccc2C(=O)c2c1cc(c(c2O)O)S(=O)(=O)[O-]	0.71	1.0
Compound_816	CCCCCCCCCCCCNC(=O)C(=C)C	0.34	0.0
Compound_817	SCCCCCCS	0.98	1.0
Compound_818	COCCOCCOCCOCCOCCOCCOCCOC	0.92	1.0
Compound_819	CC1CCCC1C	0.79	1.0
Compound_820	BrCC1CCCO1	0.76	1.0
Compound_821	CC1=CCS(=O)(=O)C1	0.45	0.0
Compound_822	CC1CN2CCN1CC2	0.06	0.0
Compound_823	CC[NH+](C(C=C(c1cccs1)c1cccs1)C)CC	0.34	0.0
Compound_824	CCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC	0.85	1.0
Compound_825	CCC(C(=O)O)(CC(=O)O)C	0.19	0.0
Compound_826	BrCC(C(Br)C)Br	0.97	1.0
Compound_827	CC[n+]1c(C=CC=c2oc3c(n2CC)cccc3)oc2c1cccc2	0.05	0.0
Compound_828	OCCOP1OCCO1	0.6	1.0
Compound_829	O=S(=O)(c1ccc(cc1)NC(S(=O)(=O)[O-])CC(S(=O)(=O)[O-])c1ccccc1)c1ccc(cc1)NC(S(=O)(=O)[O-])CC(S(=O)(=O)[O-])c1ccccc1	0.45	0.0
Compound_830	OC1COC(C1O)COP(=O)(OP(=O)(OCC1OC(O)C(C(C1O)O)O)O)O	0.04	0.0
Compound_831	COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O)O	0.86	1.0
Compound_832	CC1COCOC1c1ccc2c(c1)OCO2	0.86	1.0
Compound_833	CC(=C)C1CCC2(C(C1)O2)C	0.69	1.0
Compound_834	N=C1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1	0.7	1.0
Compound_835	CCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C	0.4	0.0
Compound_836	NNC(=O)C[N+](C)(C)C	0.19	0.0
Compound_837	CCOC(CC(OC)OC)OC	0.47	0.0
Compound_838	NCCNCC(O)C	0.47	0.0
Compound_839	ClC(=O)CCCCCCCC(=O)Cl	0.97	1.0
Compound_840	ClC(=O)C(C(C(=O)Cl)(F)F)(F)F	0.84	1.0
Compound_841	FC1(F)C(F)(F)C(C1(F)Cl)(F)Cl	0.88	1.0
Compound_842	BrC=C(F)F	0.94	1.0
Compound_843	ClC(=C(Cl)F)Cl	0.94	1.0
Compound_844	FC(=C(F)F)I	0.95	1.0
Compound_845	OC(=O)c1[nH]c(cc(=O)c1)C(=O)O	0.13	0.0
Compound_846	CCN(CCCC(Nc1cc(OC)cc2c1nccc2)C)CC	0.01	0.0
Compound_847	O=C(C(NC(=O)c1ccccc1)CCCNC(=N)N)Nc1ccc(cc1)N(=O)=O	0.23	0.0
Compound_848	CC(S(=O)(=O)[O-])O	0.09	0.0
Compound_849	CC(C=C)(CC)O	0.81	1.0
Compound_850	CCOC(C(C(C(F)(F)F)(F)F)(F)F)O	0.96	1.0
Compound_851	O=C(C(C(F)(F)F)(F)F)OOC(=O)C(C(F)(F)F)(F)F	0.42	0.0
Compound_852	CC[Si](CC)(CC)F	0.97	1.0
Compound_853	FC=C(Cl)F	0.95	1.0
Compound_854	ClC=C(F)F	0.95	1.0
Compound_855	FC(C(F)F)F	0.82	1.0
Compound_856	[O-]S(=O)(=O)CNc1ccc(cc1)S(=O)(=O)N	0.31	0.0
Compound_857	CC1CCC2N(C1)CC1C(C2(C)O)(O)C(O)CC2(C1(O)CC13C2CCC2C3(C)CCC(C2(O1)O)O)O	0.01	0.0
Compound_858	OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)N)ccc1O	0.05	0.0
Compound_859	OC(=O)C(Cc1cccs1)N	0.01	0.0
Compound_860	CCCCCCCCC(OS(=O)(=O)O)CCCCCCCCC(=O)OCCC	0.84	1.0
Compound_861	CCO[Si](OCC)(OCC)CCC#N	0.98	1.0
Compound_862	O=C1ON=C(C1)c1ccccc1	0.03	0.0
Compound_863	OCCc1cccc(n1)CCO	0.05	0.0
Compound_864	C(Cc1ccccc1)Cc1ccccc1	0.83	1.0
Compound_865	CCCCCCC(OC(=O)C)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC(OC(=O)C)CCCCCC)COC(=O)CCCCCCCCCCC(OC(=O)C)CCCCCC	0.05	0.0
Compound_866	CCCCCCC(OC(=O)C)CC=CCCCCCCCC(=O)OCCOC	0.9	1.0
Compound_867	N#CCCC(C(=O)C)(CCC#N)CCC#N	0.6	1.0
Compound_868	CCC(OOOOOOC(CC)C)C	0.69	1.0
Compound_869	C[Si](O[Si](C)(C)C)(O[Si](O[Si](C)(C)C)(C)C)C	0.25	0.0
Compound_870	O=N(=O)c1cc(ccc1Sc1ccccc1)C(F)(F)F	0.96	1.0
Compound_871	OC(=O)C(c1cccc(c1)C(F)(F)F)O	0.36	0.0
Compound_872	[S-]P(=S)(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_873	C1CCC2(CC1)CCN(CC2)Cc1ccccc1	0.05	0.0
Compound_874	OC(=O)C=Cc1ccccc1C(=O)O	0.73	1.0
Compound_875	OC(=O)CC(C(=O)Nc1ccc2c(c1)cccc2)N	0.02	0.0
Compound_876	[O-]CC	0.98	1.0
Compound_877	CCC[Si](Cl)(Cl)Cl	0.99	1.0
Compound_878	ClC(=O)CCCCC(=O)Cl	0.96	1.0
Compound_879	Fc1ccc(cc1)S(=O)(=O)Cl	0.99	1.0
Compound_880	O=N(=O)c1ccc(c(c1)Cl)F	0.97	1.0
Compound_881	Fc1ccc(cc1)Cl	0.99	1.0
Compound_882	CC(F)(C)C	0.95	1.0
Compound_883	C[Si](F)(F)C	0.99	1.0
Compound_884	ClC(C(Cl)(F)F)Cl	0.86	1.0
Compound_885	ClC(=O)C(Cl)(F)F	0.77	1.0
Compound_886	FC(C(Cl)(F)F)F	0.86	1.0
Compound_887	FC(C(Cl)(F)F)I	0.98	1.0
Compound_888	NC(=O)C(Cl)(F)F	0.62	1.0
Compound_889	FC(C(Cl)(F)F)(I)Cl	0.98	1.0
Compound_890	OC(=O)c1ccc(c(c1)C(=O)O)O	0.37	0.0
Compound_891	CC=CC(C)(C)C	0.98	1.0
Compound_892	CC=CCCO	0.86	1.0
Compound_893	CN1CCCC1C	0.15	0.0
Compound_894	BrC(c1ccc(cc1)F)c1ccc(cc1)F	0.99	1.0
Compound_895	OCc1ccccc1C(F)(F)F	0.59	1.0
Compound_896	Clc1ccnc2c1ccc(c2)C(F)(F)F	0.96	1.0
Compound_897	Fc1ccccc1I	0.99	1.0
Compound_898	OC(=O)c1ccc(c(c1)F)C	0.61	1.0
Compound_899	FCc1ccccc1	0.97	1.0
Compound_900	FC(C(Oc1ccccc1)(F)F)F	0.99	1.0
Compound_901	FC(=Cc1ccccc1)C(=O)O	0.77	1.0
Compound_902	CC(=O)Nc1ccc(cc1)F	0.87	1.0
Compound_903	Cc1ccc(cc1)F	0.96	1.0
Compound_904	FC(=O)F	0.76	1.0
Compound_905	FC(Br)(Cl)Cl	0.96	1.0
Compound_906	FC(C(Br)(F)F)Cl	0.98	1.0
Compound_907	FC(=O)C(F)(F)F	0.83	1.0
Compound_908	FC(C(F)(F)F)(Br)F	0.98	1.0
Compound_909	COc1ccc(cc1N=NN(CC(=O)O)C)Cl	0.06	0.0
Compound_910	OCCCCCCCCC=CC	0.88	1.0
Compound_911	FC(C([Si](Cl)(Cl)Cl)(F)F)F	0.97	1.0
Compound_912	C1CNCCOCCNCCO1	0.27	0.0
Compound_913	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC=C2C(=O)C)C)C	0.94	1.0
Compound_914	c1ccc(cc1)C1=NN(N([NH2+]1)c1ccccc1)c1ccccc1	0.39	0.0
Compound_915	Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)[O-])cccc3)cccc2	0.98	1.0
Compound_916	CCC(C(CC)O)O	0.67	1.0
Compound_917	[O-]C(=O)C(P(=O)(O)O)N(C(=N)N)C	0.03	0.0
Compound_918	Nc1ccc2c(c1)cc(cc2)N	1.0	1.0
Compound_919	O=C(c1ccccc1O)Oc1ccc2c(c1)cccc2	0.98	1.0
Compound_920	C=CC(C(C(F)(F)F)(F)F)(F)F	0.97	1.0
Compound_921	[O-]S(=O)(=O)c1ccc2c(c1)CCCC2	0.45	0.0
Compound_922	C1CCCCCCCCCCCCCCC1	0.96	1.0
Compound_923	C1CCCCCCCNCCCC1	0.83	1.0
Compound_924	Cc1sc(nc1C)N1N=C([NH2+]N1c1ccccc1)c1ccccc1	0.55	1.0
Compound_925	C[n+]1c2ccccc2nc2c1cccc2	0.74	1.0
Compound_926	O=C(c1ccccc1)C=CC=Cc1ccccc1	0.96	1.0
Compound_927	CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC	0.7	1.0
Compound_928	Oc1ccc(cc1)C1(OC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)c1ccc(cc1)O	0.98	1.0
Compound_929	CCC1(CC)NCCS1	0.29	0.0
Compound_930	OC1OC(=O)C(=C1Cl)Cl	0.63	1.0
Compound_931	C[Si](c1ccccc1)(C)C	0.99	1.0
Compound_932	OCC1OC(C2(C1(O)C2(C)C)O)n1ccc(=O)[nH]c1=O	0.0	0.0
Compound_933	OC(=O)CC(c1ccccc1)c1ccc(cc1)F	0.68	1.0
Compound_934	Nc1ccc(c(c1)N(=O)=O)F	0.88	1.0
Compound_935	Fc1ccc(c(c1)F)C(=O)C	0.93	1.0
Compound_936	CCCCC(CO[Si](OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC)CC	0.98	1.0
Compound_937	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)F	0.98	1.0
Compound_938	Fc1ccc(c(c1)N(=O)=O)F	0.99	1.0
Compound_939	Fc1ccc(c(c1)N(=O)=O)N	0.98	1.0
Compound_940	Fc1ccc(cc1)C(=O)Nc1ccccc1	0.96	1.0
Compound_941	Fc1ccccc1F	0.98	1.0
Compound_942	Nc1ccc(c(c1)Cl)F	0.98	1.0
Compound_943	Nc1ccc(c(c1)F)Cl	0.98	1.0
Compound_944	Fc1ccc(c(c1)F)F	0.97	1.0
Compound_945	Fc1ccc(c(c1)N)C	0.93	1.0
Compound_946	Fc1cc(F)c(cc1N)F	0.97	1.0
Compound_947	O=N(=O)c1cc(ccc1F)C(F)(F)F	0.98	1.0
Compound_948	FC(c1nc(nc(n1)C(F)(F)F)C(F)(F)F)(F)F	0.72	1.0
Compound_949	OCC1OC(Oc2ccccc2N(=O)=O)C(C(C1O)O)O	0.11	0.0
Compound_950	Fc1cc(F)c(c(c1F)S)F	0.86	1.0
Compound_951	C[Si](Cc1ccccc1)(C)C	0.92	1.0
Compound_952	OC(=O)CC(C(=O)O)NC(=O)N	0.01	0.0
Compound_953	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O	0.18	0.0
Compound_954	CC(ON=O)CC	0.77	1.0
Compound_955	CCC(=CCOC(=O)C)C	0.87	1.0
Compound_956	NCC(OS(=O)(=O)O)C	0.05	0.0
Compound_957	Oc1ccccc1F	0.96	1.0
Compound_958	Brc1ccc(c(c1)F)N	0.95	1.0
Compound_959	Fc1ccc(c(c1)F)O	0.96	1.0
Compound_960	CC[O+](CC)CC	0.9	1.0
Compound_961	CC[S+](CC)CC	0.84	1.0
Compound_962	NNc1cccc(c1)C(F)(F)F	0.97	1.0
Compound_963	O=N(=O)c1ccc(c(c1)F)F	0.99	1.0
Compound_964	O=N(=O)c1ccc(c(c1)F)N	0.99	1.0
Compound_965	Nc1cccc(c1)SC(F)(F)F	0.68	1.0
Compound_966	N#CC(=NNc1ccc(cc1)OC(F)(F)F)C#N	0.32	0.0
Compound_967	FC1CCCCC1	0.98	1.0
Compound_968	Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)ccc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.99	1.0
Compound_969	O=C(C(=O)NN=C1CCCCC1)NN=C1CCCCC1	0.04	0.0
Compound_970	FC(Sc1ccc(cc1)N)(F)F	0.7	1.0
Compound_971	Oc1cccc(c1)F	0.99	1.0
Compound_972	CC(=CC(=O)C(F)(F)F)C(F)(F)F	0.56	1.0
Compound_973	Fc1cc(F)cc(c1)F	0.97	1.0
Compound_974	Fc1cccnc1	0.93	1.0
Compound_975	FC([SiH3])(F)F	0.99	1.0
Compound_976	FC(C(F)(F)F)(Cl)Cl	0.78	1.0
Compound_977	OC(=O)C(C(OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	0.94	1.0
Compound_978	CC(CC(C(=O)NCC(=O)O)N)C	0.02	0.0
Compound_979	CCC(CCl)C	0.97	1.0
Compound_980	CC(=O)OCC(=O)C1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.05	0.0
Compound_981	Oc1cccc2c1C(=O)c1c(C2C2c3cccc(c3C(=O)c3c2cc(cc3O)C(=O)O)O)cc(cc1O)C(=O)O	0.9	1.0
Compound_982	CC(C(F)(F)F)O	0.58	1.0
Compound_983	OCC(=O)C1(O)C(C)CC2C1(C)CCC1C2CC(C2=CC(=O)CCC12C)F	0.23	0.0
Compound_984	OCC(=O)C1CCC2C1(CO)CCC1C2CCC2=CC(=O)CCC12C	0.17	0.0
Compound_985	COc1cc(N=Nc2cc(cc3c2c(cc(c3)S(=O)(=O)O)OS(=O)(=O)c2ccccc2)S(=O)(=O)O)c(cc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)C	0.95	1.0
Compound_986	CCCC(C(C(=O)OCC)C(=O)OCC)C	0.61	1.0
Compound_987	OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1[nH]c(=N)[nH]c2=O	0.01	0.0
Compound_988	Nc1ccc2c(c1)cc(c(c2O)N=Nc1c(O)cc(c2c1ccc(c2)N(=O)=O)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_989	CC(=O)OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2	0.4	0.0
Compound_990	FC(C1=CC(=CC(O1)(C)C(F)(F)F)C(F)(F)F)(F)F	0.74	1.0
Compound_991	O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CCC2(O)C(=O)COS(=O)(=O)C)C)C	0.44	0.0
Compound_992	CCSC(=O)C(F)(F)F	0.82	1.0
Compound_993	COc1c(F)c(F)c(c(c1F)F)F	0.98	1.0
Compound_994	c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2	1.0	1.0
Compound_995	c1ccc2c(c1)c1ccc3c(c1C2)ccc1c3cccc1	1.0	1.0
Compound_996	c1ccc2c(c1)cc1c(c2)ccc2c1cc1ccccc1c2	1.0	1.0
Compound_997	c1ccc2c(c1)cc1c(c2)cc2c(c1)c1ccccc1cc2	1.0	1.0
Compound_998	OC(=O)Cc1ccc(cc1N(=O)=O)N(=O)=O	0.27	0.0
Compound_999	O=C(c1ccc2c(c1)cccc2)c1ccccc1	0.98	1.0
Compound_1000	CCC(=Cc1ccco1)C=O	0.92	1.0