Index	SMILES	Probability	Label
Compound_1	CCC(C(C=O)C)C	0.95	1.0
Compound_2	O=CCC(CCCC(CC)(O)C)C	0.63	1.0
Compound_3	CCn1ccccc1=CC=Cc1sc2c([n+]1CC)cccc2	0.03	0.0
Compound_4	Nc1ccc2c(c1)[nH][nH]c2=O	0.11	0.0
Compound_5	CC(CCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCC(C)C)C	0.69	1.0
Compound_6	CCCCC#CCCC#CCCCCCCOC(=O)C	0.98	1.0
Compound_7	CC(CC(S(=O)(=O)[O-])O)CCC=C(C)C	0.32	0.0
Compound_8	OS(=O)(=O)c1ccc2c(c1)nccc2	0.83	1.0
Compound_9	CCC=CCOC(=O)c1ccccc1	0.94	1.0
Compound_10	OCCCC(C(C)C)(C)C	0.55	1.0
Compound_11	ON=C(c1cc[n+](cc1)C)C#N	0.11	0.0
Compound_12	[O-]C(=O)COc1ccc(cc1S(=O)(=O)[O-])C	0.28	0.0
Compound_13	COC(=O)C(=O)C(C(=O)OC)Cl	0.89	1.0
Compound_14	COCC(CNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)O	0.17	0.0
Compound_15	CCCCN(c1ccc(cc1)N)CCCCS(=O)(=O)O	0.22	0.0
Compound_16	OC(c1ccc(c(c1)Cl)c1ccccc1)c1ccccc1	0.98	1.0
Compound_17	CC(Cc1ccc(c(c1CC(C)C)C)O)C	0.38	0.0
Compound_18	Oc1ccc(cc1N=Nc1ccc2c(c1O)c(Cl)ccc2Cl)S(=O)(=O)N	0.34	0.0
Compound_19	CCCCCCCC(OC(=O)C)C=C	0.98	1.0
Compound_20	OCCOCC#CI	0.95	1.0
Compound_21	ClCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	0.85	1.0
Compound_22	CC=CCC=CC(=O)OC	0.8	1.0
Compound_23	CCOC(=O)C=C(OCC)CCl	0.9	1.0
Compound_24	O=C1c2c(NCCc3ccc(cc3)S(=O)(=O)N)ccc(c2C(=O)c2c1cccc2)NCCc1ccc(cc1)S(=O)(=O)N	0.05	0.0
Compound_25	Nc1ccc(c(n1)N)N=Nc1ccc(c(c1)C)C	0.08	0.0
Compound_26	CC(C1SCC(=N1)C)C	0.56	1.0
Compound_27	O=C(C=Cc1ccccc1)OCC1CCCO1	0.92	1.0
Compound_28	CCOC(=O)C1C2(C1(C)C)C=Cc1c2cccc1	0.69	1.0
Compound_29	NN=c1sc2c(n1C)ccc(c2)S(=O)(=O)[O-]	0.68	1.0
Compound_30	CCCOC(=O)c1ccc(cc1)OC(=O)c1ccc(c(c1)N)C	0.62	1.0
Compound_31	CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CCC#N)(CCO)CC	0.04	0.0
Compound_32	CCCCC(S(=O)(=O)O)C(=O)OC	0.23	0.0
Compound_33	COc1cc(ccc1OC)CC1(C)CN(CCN1C)C(c1ccccc1)c1ccccc1	0.02	0.0
Compound_34	CCCCCCOc1ccc(c2c1cccc2)C#N	0.95	1.0
Compound_35	CCCCCCOc1ccc(c2c1cccc2)Br	0.93	1.0
Compound_36	COC(=O)C(CC=C(C)C)(C=C)C	0.56	1.0
Compound_37	Fc1ccc(cc1)C1CC(=O)c2c1cccc2	0.97	1.0
Compound_38	BrC(C(C1CCC(C(C1)Br)Br)Br)C1CCC(C(C1)Br)Br	0.99	1.0
Compound_39	C=CC(C1C=CCCC1C=O)C	0.86	1.0
Compound_40	ClC(C1CCC2C1CCC2)(Cl)Cl	0.99	1.0
Compound_41	ClC1=C(Cl)C2(C(C1(Cl)C(C2)[Si](Cl)(Cl)Cl)(Cl)Cl)Cl	0.8	1.0
Compound_42	O=C1CCCCC1=Cc1ccco1	0.62	1.0
Compound_43	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCC	0.89	1.0
Compound_44	CC[n+]1c2ccccc2nc2c1cccc2	0.69	1.0
Compound_45	C=C[Si](C=C)(C)C	0.88	1.0
Compound_46	CCCCCCCC=CC(=O)C	0.96	1.0
Compound_47	CCN(c1ccc(c(c1)O)N=Nc1ccc(cn1)Br)CC	0.09	0.0
Compound_48	Clc1sc(c(c1)c1noc(c1C(=O)O)C)Cl	0.66	1.0
Compound_49	CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)(CC(=O)OCCCC)O	0.36	0.0
Compound_50	CC(=O)OCC(=O)C1(O)C(O)CC2C1(C)CC1OC31C2CC(C1=CC(=O)C(=CC31C)Br)F	0.52	1.0
Compound_51	CC(=O)OCC(=O)C1(O)C(O)CC2C1(C)CC=C1C2CC(C2=CC(=O)C(=CC12C)Br)F	0.23	0.0
Compound_52	CCCCCCCCC=CCCCCCCCC1=NCC[N+]1(C)CCO	0.04	0.0
Compound_53	O=C1CCN2C(N1)(C=Cc1ccc(cc1)N(C)C)C(C)(C)c1c2cccc1	0.06	0.0
Compound_54	CCCCCCCCCCCCCOC(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC	0.94	1.0
Compound_55	CCCCCP(c1ccccc1)(c1ccccc1)(c1ccccc1)Br	0.99	1.0
Compound_56	COC(=O)c1ccccc1c1c2ccc(cc2[o+]c2c1ccc(c2)N)N	0.77	1.0
Compound_57	Fc1cccc(c1)c1nnc(o1)c1cccc(c1)F	0.73	1.0
Compound_58	[O-]S(=O)(=O)CCc1cccc[n+]1Cc1ccccc1	0.55	1.0
Compound_59	[O-]S(=O)(=O)CCc1cccc[n+]1Cc1ccccc1C[n+]1ccccc1CCS(=O)(=O)[O-]	0.51	1.0
Compound_60	CCc1ccccc1C(c1ccccc1)C	0.98	1.0
Compound_61	CC(CCC(N=NC(C)(C)C)(O)C)C	0.2	0.0
Compound_62	CCN(c1ccc(cc1)N=NC1=N[N+](C=N1)(C)C)CCOC(=O)c1ccccc1	0.11	0.0
Compound_63	NNC(=O)C(=NNC(=O)C)c1ccccc1	0.28	0.0
Compound_64	FC(=C(F)C)F	0.88	1.0
Compound_65	CCOC(=O)OC1CC(C)CCC1C(C)C	0.91	1.0
Compound_66	NCCNCCNCCC[Si](OC)(OC)OC	0.14	0.0
Compound_67	CCCCCCCCC=CCCCCOC(=O)C	0.94	1.0
Compound_68	CCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCCC(=O)OC(C)C	0.73	1.0
Compound_69	CCCCCCCCCCCCCCCCCCNCCC(=O)[O-]	0.22	0.0
Compound_70	CC(CCC1C(=C)C=CCC1(C)C)O	0.09	0.0
Compound_71	CCCCCC=CCCCO	0.94	1.0
Compound_72	CC(OP(Oc1ccccc1)Oc1ccccc1)COCC(OP(Oc1ccccc1)Oc1ccccc1)C	0.88	1.0
Compound_73	CC(C(Cl)(Cl)[SiH3])(C)C	0.98	1.0
Compound_74	O=C1c2ccccc2C(N1c1ccccc1)O	0.28	0.0
Compound_75	ClCCCC(OC)(OC)[SiH3]	0.96	1.0
Compound_76	ClCC(CCl)(Cl)[SiH3]	0.98	1.0
Compound_77	CC1=CCC2C(C1)(C)C(=O)CC(C2)C(=C)C	0.77	1.0
Compound_78	CCCCC(CNC(=O)CC(=O)C)CC	0.27	0.0
Compound_79	N#CC(c1cccc(c1)Oc1ccccc1)C	0.91	1.0
Compound_80	OC(=O)Cc1ccc(cc1)C(F)(F)F	0.72	1.0
Compound_81	NC(=O)c1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)C(=O)N	0.19	0.0
Compound_82	CCCC(=O)C=CC=C(CCC=C(C)C)C	0.29	0.0
Compound_83	CCSC(=O)OC(=O)OC(C)(C)C	0.61	1.0
Compound_84	Oc1ccc(cc1C1CCCC1)O	0.99	1.0
Compound_85	Clc1c(cccc1Cl)Cc1ccccc1	0.92	1.0
Compound_86	CC(Oc1[nH]cnc2c1ncn2)C	0.36	0.0
Compound_87	CC1=NN(C(=O)C1N=Nc1ccc(c(c1)C)C(c1ccc(cc1C)N=NC1C(=NN(C1=O)c1ccccc1)C)c1ccccc1)c1ccccc1	0.32	0.0
Compound_88	CCC(=Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cc(c(c2)C)C)C=c1sc2c(n1CC)cc(cc2)C	0.58	1.0
Compound_89	NC(=N)NCCCC(C(=O)Nc1ccc(cc1)C(=O)O)NC(=O)c1ccccc1	0.02	0.0
Compound_90	CCCCCCCCC=CCCCCCCCC(=O)NCCS(=O)(=O)[O-]	0.09	0.0
Compound_91	CCC(c1ccc(c2c1cccc2)C)C	0.98	1.0
Compound_92	CC(=O)OC1(CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)Br)C(=O)COC(=O)C	0.44	0.0
Compound_93	CO[Si](O[Si](OC)(OC)C)(OC)C	0.89	1.0
Compound_94	CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(O)(C)C)C)C)C1)C	0.1	0.0
Compound_95	Oc1ccc(cc1)C1(C)CC(c2c1cc(O)cc2)(C)C	1.0	1.0
Compound_96	ON=C1CCCC(=NO)C1=O	0.12	0.0
Compound_97	Clc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)N=NC(C(=O)Nc1ccc(cc1C)Cl)C(=O)C	0.32	0.0
Compound_98	Nc1ccc2c(c1N=Nc1ccccc1S(=O)(=O)Oc1ccc(cc1)C(c1ccc(cc1)OS(=O)(=O)c1ccccc1N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)[O-])(C)C)c(O)cc(c2)S(=O)(=O)[O-]	0.97	1.0
Compound_99	CC1=NN(C(=O)C1C=CC=CC=C1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C)c1ccc(cc1)S(=O)(=O)O	0.58	1.0
Compound_100	CCCCCCCCCCCCCCCCC=C[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.18	0.0
Compound_101	C1CC=C(C1)OC1=CCCC1	0.95	1.0
Compound_102	CN(CCCSSNC(=O)C(=O)NSSCCCN(C)C)C	0.1	0.0
Compound_103	Oc1ccc(cc1)CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1)C)N	0.02	0.0
Compound_104	CC(=O)OC1(C(C)CC2C1(C)CC(Cl)C1(C2CC(C2=CC(=O)C=CC12C)F)Cl)C(=O)COC(=O)C	0.34	0.0
Compound_105	CC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)COC(=O)C	0.42	0.0
Compound_106	ClCOC(C(Cl)(Cl)F)(F)F	0.99	1.0
Compound_107	N#CCCN(c1ccc(c(c1)C)C=CC1=[N+](C)c2c(C1(C)C)cc(cc2)Cl)CC	0.24	0.0
Compound_108	COC(c1ccccc1)C1OC1	0.85	1.0
Compound_109	O=CC(C=CC1=C(C)CCCC1(C)C)C	0.96	1.0
Compound_110	CCC(=O)OCC(C(C(C)C)OC(=O)CC)(C)C	0.67	1.0
Compound_111	O=N(=O)c1cc(ccc1S)C(F)(F)F	0.91	1.0
Compound_112	COC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)OC	0.95	1.0
Compound_113	C[SiH2]O[SiH2]C	0.76	1.0
Compound_114	CC1=CC(=O)C(O1)C	0.91	1.0
Compound_115	SC1CCOC1C	0.57	1.0
Compound_116	COc1nc(OOC(C)(C)C)nc(n1)OC	0.36	0.0
Compound_117	Oc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2N=Nc1ccc(cc1N)O)S(=O)(=O)O	0.97	1.0
Compound_118	CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.21	0.0
Compound_119	CCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.21	0.0
Compound_120	CCCCCCCCCCCCCCCCCC(=O)OCCN(CCN(CC[N+](CCN(C(=O)CCCCCCCCCCCCCCCCC)CCO)(CCO)C)CCO)CCO	0.01	0.0
Compound_121	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_122	Cc1cc2CCC(c2cc1O)(C)C	0.95	1.0
Compound_123	Oc1ccc2c(c1C)C(C)(C)CC2	0.95	1.0
Compound_124	COc1cccc(c1)C(S(=O)(=O)[O-])O	0.55	1.0
Compound_125	COCCOCCOc1ccc(cc1)N	0.77	1.0
Compound_126	ClC(=O)OC1CCCCCCCCCCC1	0.93	1.0
Compound_127	O=Cc1cc(Cl)c(c(c1)C(C)(C)C)O	0.99	1.0
Compound_128	CCCCCCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C	0.06	0.0
Compound_129	OCCC1OC1CC	0.94	1.0
Compound_130	OCCN(c1ccc(c(c1)C)N=Nc1cc(Cl)ccc1Cl)CC	0.43	0.0
Compound_131	Clc1cc(NC(=O)c2cc3ccccc3c(c2O)N=Nc2cc(ccc2Cl)C(F)(F)F)c(cc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1Cl)C(F)(F)F)Cl	0.22	0.0
Compound_132	CC[n+]1c(C=CC=c2cc(C)n(c3c2cccc3)CC)cc(c2c1cccc2)C	0.21	0.0
Compound_133	CC(N(C)C)CS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl	0.11	0.0
Compound_134	BrCc1ccc(cc1)C(=O)C(=O)c1ccccc1	0.92	1.0
Compound_135	COCN1C(=O)N(C(C1O)OC)CO	0.14	0.0
Compound_136	CC(COCC(P(C(COCC(OP(OC(COCC(O)C)C)OC(COCC(O)C)C)C)C)C(COCC(OP(OC(COCC(O)C)C)OC(COCC(O)C)C)C)C)C)O	0.82	1.0
Compound_137	CCCCCCC1COCCOCCOCCOCCO1	0.95	1.0
Compound_138	SCCNC(=O)OCc1ccc(cc1)N(=O)=O	0.19	0.0
Compound_139	CNC1CCCCNC1=O	0.03	0.0
Compound_140	N#[N+]c1ccc(c(c1)Cl)N1CCOCC1	0.47	0.0
Compound_141	O=C1CC(OC1(C)SCc1ccco1)(C)C(=O)C	0.5	0.0
Compound_142	ClCCCC(CNC(=O)c1cc(ccc1OC)S(=O)(=O)N)Cl	0.04	0.0
Compound_143	COc1cc(OC)c(c(c1)S(=O)(=O)CCOS(=O)(=O)O)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O	0.81	1.0
Compound_144	CCC(=Cc1cccc(c1)N)C(=O)O	0.07	0.0
Compound_145	CC1CC2CC3C1C(C2(C)C)(O)CC3	0.15	0.0
Compound_146	CCOC(=O)C(CBr)C	0.97	1.0
Compound_147	CON=C(c1ccco1)C(=O)Cl	0.11	0.0
Compound_148	Fc1cccc(c1C(=O)c1ccccc1)F	0.96	1.0
Compound_149	CCCCC(=O)OCC(=O)C1C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.52	1.0
Compound_150	CCCCCCCCC=CCCCCCCCCNC(=O)C(S(=O)(=O)[O-])CC(=O)[O-]	0.09	0.0
Compound_151	CCOS(=O)(=O)c1ccccc1C	0.93	1.0
Compound_152	CC(=O)OC1(C(C)CC2C1(C)CC1OC31C2CC(C1=CC(=O)C=CC31C)F)C(=O)COC(=O)C	0.57	1.0
Compound_153	C[N+]1=C(SCC1)C=CNc1ccccc1	0.04	0.0
Compound_154	CCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2(C)O)C)C1)C	0.19	0.0
Compound_155	CC(=O)OCC(=O)C1=CCC2C1(C)CC=C1C2CC(C2=CC(=O)C(=CC12C)Br)F	0.48	0.0
Compound_156	CCC1(C)CC(c2c1cccc2)(C)C	0.95	1.0
Compound_157	CCOC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.82	1.0
Compound_158	CC1OC(=O)C(C1)(Cl)Cl	0.96	1.0
Compound_159	CC1CC(N)CC(C1)(C)C	0.09	0.0
Compound_160	O=C1NCC(C(N1)C(C)C)(C)C	0.1	0.0
Compound_161	COC(=O)c1cccn(=O)c1	0.13	0.0
Compound_162	COc1cc([N+]#N)c(cc1N(Cc1ccccc1)C)Cl	0.92	1.0
Compound_163	CC[n+]1c2ccc(cc2n(c1C)CCN1CCOCC1)Cl	0.02	0.0
Compound_164	CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C	0.96	1.0
Compound_165	OCCC=CCCC=CCC	0.97	1.0
Compound_166	Brc1c(C)cccc1F	0.94	1.0
Compound_167	CCCCCCCC(CCCCCCCCC(CCCCCCC)N)N	0.39	0.0
Compound_168	Cn1c(=O)n(C)c2c(c1=O)n(cn2)C(=O)C	0.03	0.0
Compound_169	CCOC(OCC)CCCN1CCCCC1=O	0.48	0.0
Compound_170	C=CCOCC1COC(O1)(Cn1cncc1)c1ccc(cc1Cl)Cl	0.24	0.0
Compound_171	BrCCNC(=O)c1ccccc1N(=O)=O	0.48	0.0
Compound_172	O=C(OC(C)(C)C)NC(C(=O)O)Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C	0.03	0.0
Compound_173	CCCCCCCCCCCCC=C(S(=O)(=O)O)S(=O)(=O)O	0.19	0.0
Compound_174	OCCOCCOc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(OCCOCCO)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1	0.44	0.0
Compound_175	OC(=O)c1cc(ccc1O)S(=O)(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.53	1.0
Compound_176	CCCCCCCCCCCCCCCCCC(=O)NCCNCCC[Si](OC)(OC)OC	0.19	0.0
Compound_177	[O-]S(=O)OCC[N+](C)(C)C	0.11	0.0
Compound_178	OCC(COCCOCC(CO)O)O	0.61	1.0
Compound_179	COC(N1CCCCCC1)OC	0.06	0.0
Compound_180	CCCCCCOc1ccc(cc1)CCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12	0.8	1.0
Compound_181	OCCC1CCC(C1(C)C)C	0.45	0.0
Compound_182	CC1CCC(CC1)OC(=O)C(=C)C	0.95	1.0
Compound_183	Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)cccc2S(=O)(=O)O	0.46	0.0
Compound_184	CCCCCCCCCCCCOC(=O)CN	0.86	1.0
Compound_185	CCc1ncsc1C	0.63	1.0
Compound_186	O=C(N1CCCC1)Nc1cccc(c1C)NC(=O)N1CCCC1	0.01	0.0
Compound_187	ClCCC1CCCC[NH2+]1	0.34	0.0
Compound_188	OC1CC2C(C1(O)O)C1CC2CC1	0.26	0.0
Compound_189	O=CNC(C(Cl)(Cl)Cl)N1CCOCC1	0.02	0.0
Compound_190	CCCCCCCCCCCC(=O)c1ccc(c(c1)NC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)N(c2cc(cc(c2)C(=O)OC)C(=O)OC)CC)c2c(c1O)cccc2)C	0.32	0.0
Compound_191	Cc1ccc(nc1)Cc1ccccc1	0.96	1.0
Compound_192	Clc1ccc(c(c1)I)N	0.94	1.0
Compound_193	CC(C(Cc1ccccc1)(C)C)O	0.73	1.0
Compound_194	CN(c1ccc(cc1)C1(OC(=O)c2c1cccc2)N(c1ccccc1)c1ccccc1)C	0.42	0.0
Compound_195	COc1cc(N)c(cc1C(=O)O)N	0.01	0.0
Compound_196	OC(C(Cl)(F)F)O	0.45	0.0
Compound_197	CCC(OP(=O)(OC(CC)Br)OC(Cl)C)Br	0.98	1.0
Compound_198	ONC(=O)C1CCN(CC21OCCO2)C(=O)OC	0.05	0.0
Compound_199	Nc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(N)nc(n2)N)nc(n1)Nc1ccccc1	0.87	1.0
Compound_200	CC[n+]1c(C)oc2c1c1ccccc1cc2	0.11	0.0
Compound_201	N=C(N1CCN2C1=NCC2)NC(=N)N1CCN2C1=NCC2	0.01	0.0
Compound_202	C1CCCCCCC(C1)O[Si](OC1CCCCCCCC1)(OC1CCCCCCCC1)OC1CCCCCCCC1	0.86	1.0
Compound_203	COc1ccc(cc1)CCC(O)C	0.92	1.0
Compound_204	CC(c1ccc(c2c1c(ccc2S(=O)(=O)[O-])C(C)C)S(=O)(=O)[O-])C	0.56	1.0
Compound_205	CC(OCCOC(=O)N)C	0.15	0.0
Compound_206	CC(CC(OCC(CS(=O)(=O)[O-])O)C)C	0.42	0.0
Compound_207	CCC(C1CCC(CC1)C(C)(C)C)O	0.48	0.0
Compound_208	CCCCCCC(OC(=O)C(=C)C)C	0.95	1.0
Compound_209	ClC(C1NCCO1)(Cl)Cl	0.44	0.0
Compound_210	CCOCCCNC(=O)c1cc2ccccc2c(c1O)N=Nc1ccccc1N(=O)=O	0.08	0.0
Compound_211	CCCCCCCCCCCCCCCCCC1=NCCN1CCNCCNCCN	0.04	0.0
Compound_212	CCCCN(CC(CO)O)CC(CO)O	0.2	0.0
Compound_213	CC(OC(=O)c1ccccc1C(=O)O)COC(=O)C(=C)C	0.82	1.0
Compound_214	CON=C(c1ccco1)C(=O)O	0.04	0.0
Compound_215	CON=C(c1csc(n1)N)C(=O)O	0.02	0.0
Compound_216	OC(=O)C1CSC(N1C(=O)C)c1cccnc1	0.01	0.0
Compound_217	CCC(C=C(CCC=C(C)C)C)O	0.06	0.0
Compound_218	CCCC1CCC(C(C1)OC)OC(=O)C	0.78	1.0
Compound_219	CC1=CC(C)C(C(C1)C(=C)C)C	0.47	0.0
Compound_220	CC1=CC(C(C(C1)C)C(=C)C)C	0.65	1.0
Compound_221	N#CC(=Cc1ccc2c(c1)C(C)CC(N2CCSc1nc2c(s1)cccc2)(C)C)C#N	0.21	0.0
Compound_222	CCCCCCCC1(CCCC1=O)C(=O)OC	0.81	1.0
Compound_223	CCn1c(=CC=Cc2oc3c([n+]2C)cccc3)sc2c1cccc2	0.29	0.0
Compound_224	CCCCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.21	0.0
Compound_225	CCCCCCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.21	0.0
Compound_226	CCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.21	0.0
Compound_227	O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_228	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_229	CCOC(=O)C(NCCC(=O)C1CCCCC1)CCCCCCC(=O)OCC	0.14	0.0
Compound_230	Clc1cc(c(c(c1Cl)Cl)Cl)[Si](Cl)(Cl)Cl	0.97	1.0
Compound_231	CC(c1ccc(cc1)C)(C1CC1)O	0.24	0.0
Compound_232	BrC(C(=O)c1ccc(cc1)Cl)CC(=O)O	0.84	1.0
Compound_233	CCCn1cncc1	0.19	0.0
Compound_234	CC(NC(C(=O)c1ccc(cc1)OCc1ccccc1)C)COc1ccccc1	0.24	0.0
Compound_235	CC(COc1ccccc1)N	0.33	0.0
Compound_236	CCCCCCCCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCC	0.79	1.0
Compound_237	CCCCCCCCC=CCCCCCCCC1N(CCO)CC[NH+]1CCO	0.06	0.0
Compound_238	CCCCCCCCC=CCCCCCCCC(=O)NCC[N+]1(CC)CCN=C1CCCCCCCC=CCCCCCCCC	0.02	0.0
Compound_239	ClCCc1c(C)nc2n(c1=O)ccc(c2)C	0.01	0.0
Compound_240	CCOC(=O)C(C(=O)OCC)C(=O)NCC1(C)CC(NC(=O)C(C(=O)OCC)C(=O)OCC)CC(C1)(C)C	0.05	0.0
Compound_241	O=Cc1cccn(c1=S)c1ccccc1	0.16	0.0
Compound_242	CCOc1cc([N+]#N)c(cc1N(C(=O)c1ccccc1)C(=O)c1ccccc1)OCC	0.44	0.0
Compound_243	O=C1C=C2C(N1c1ccc(cc1)OCCN1CCOCC1)CCCC2	0.06	0.0
Compound_244	OC(=O)C1CCC(=O)N1Cl	0.07	0.0
Compound_245	Cc1ccc2c(c1)NC(CC2C)(C)C	0.54	1.0
Compound_246	CCCCCCCCCCCCOC(=O)C(N)(C)C	0.37	0.0
Compound_247	CC1CCC(CC1)OC(=O)Nc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O	0.86	1.0
Compound_248	CCN(CCOC(CS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl)C)CC	0.17	0.0
Compound_249	CCOC(=O)C(NCCC(C1CCCCC1)O)CCCCCCC(=O)OCC	0.03	0.0
Compound_250	CCCCCC=CCC1CCCC1=O	0.87	1.0
Compound_251	CCOC(=O)CC(=NC(c1ccccc1)C(=O)[O-])C	0.09	0.0
Compound_252	Cc1ccc(cc1)c1cc(C)[o+]c(c1)c1ccc(cc1)C	0.8	1.0
Compound_253	Cc1sc2c([n+]1CCCO)cc(cc2)OC	0.09	0.0
Compound_254	CCOC(=O)C(c1ccc(cc1O)O)O	0.85	1.0
Compound_255	CCCCC=CCC(=O)OC	0.93	1.0
Compound_256	CCOC(=O)C(=C(C(=O)OCC)C#N)C#N	0.78	1.0
Compound_257	OCC(C(O)C)CO	0.77	1.0
Compound_258	Clc1ccccc1C(n1cncc1)c1ccc(cc1)c1ccccc1	0.88	1.0
Compound_259	CC[N+](CCOC(=O)C(=C)C)(CC)CC	0.24	0.0
Compound_260	CC(c1c(O)ccc(c1C(CC(C)(C)C)(C)C)O)(CC(C)(C)C)C	0.98	1.0
Compound_261	OCC[n+]1c(C)sc2c1cccc2	0.04	0.0
Compound_262	CCCCCCCCCCCCC(C(=O)OC)Oc1ccc(cc1)N	0.78	1.0
Compound_263	[O-]S(=O)(=O)CCC[n+]1c(ccc2c1cccc2)C=c1sc2c(n1CCCS(=O)(=O)[O-])cccc2	0.46	0.0
Compound_264	CCCCCCCCCCCCCCCCC=CN(CC(O)C)CC(O)C	0.73	1.0
Compound_265	CCCCCCCCCCCCC(C(=O)Nc1ccc(c(c1)NC1=NN(C(=O)C1N=Nc1ccc(c(c1)OC)OC)c1c(Cl)cc(cc1Cl)Cl)Cl)Oc1ccc(c(c1)C(C)(C)C)O	0.03	0.0
Compound_266	CCCCS(=O)(=O)Nc1ccc(c(c1)[N+]#N)OC	0.54	1.0
Compound_267	[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1S(=O)(=O)[O-])C)Cl	0.9	1.0
Compound_268	O=C(OC1CCCCC1)COc1ccc(cc1C)Cl	0.82	1.0
Compound_269	CCCCCCCCCCOC(=O)COc1ccc(cc1C)Cl	0.85	1.0
Compound_270	CCCOc1cncc(n1)C	0.61	1.0
Compound_271	CC(=CCCC(=CC(O)C)C)C	0.05	0.0
Compound_272	O=C(Nc1cccc(c1)N)CC(=O)C	0.31	0.0
Compound_273	N#Cc1c(=O)[nH]c(c(c1C)N=Nc1ccccc1c1onc(n1)c1ccccc1)O	0.05	0.0
Compound_274	CCC(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)CCCNC(=N)N)C)NC(=O)CNC(=O)C(NC(=O)C1CCCN1c1ccc(cc1N(=O)=O)N(=O)=O)CC(C)C)C	0.14	0.0
Compound_275	CCCCCCCCCCCCCCCC(=O)Oc1cc2CC(CCCC(CCCC(CCCC(C)C)C)C)C(Oc2c(c1C)C)C	0.72	1.0
Compound_276	N#CCCn1c(c2ccccc2)c(c2c1cccc2)C=CC1=[N+](C)c2c(C1(C)C)cccn2	0.05	0.0
Compound_277	Oc1ccccc1C=NCC1CCCC1N=Cc1ccccc1O	0.05	0.0
Compound_278	[O-]C(=O)CNc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)Nc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)NCC(=O)[O-])ccc2cc1S(=O)(=O)O	0.86	1.0
Compound_279	OC1Cc2c(C1)cc(cc2)S(=O)(=O)[O-]	0.13	0.0
Compound_280	CCCCCCCCC(OS(=O)(=O)O)CCCCCCCCC(=O)OCC(C)C	0.53	1.0
Compound_281	CC(c1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)C(=O)O	0.06	0.0
Compound_282	COC(C(C=O)Br)OC	0.94	1.0
Compound_283	COc1ccc2c(c1)c1ccc3c4c1c(o2)ccc4c(=O)n(c3=O)CCS(=O)(=O)[O-]	0.84	1.0
Compound_284	OC1OC2C(C1)C(C(C2)O)C=C(C(CCC1CCCCC1)O)Br	0.41	0.0
Compound_285	[O-]S(=O)(=O)CCCSSc1ccccc1NCCCS(=O)(=O)[O-]	0.14	0.0
Compound_286	CC(CC(C)(C)C)CCOC(=O)C=CC(=O)OCCC(CC(C)(C)C)C	0.65	1.0
Compound_287	O=C1C=CC2=Nc3c(C4(C2=C1)C(=C(C)C(=O)C(=C4C)C)C)cc(cc3)O	0.94	1.0
Compound_288	CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)OCCCCCCCCCCCCCCCCCC)NCCNCCNC(C(=O)OCCCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCCCC	0.16	0.0
Compound_289	Oc1ccccc1c1ccc(=O)[nH]n1	0.11	0.0
Compound_290	CCC(C(=O)Nc1ccc(cc1)N1N=C(CC1=O)N1CCCC1)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.01	0.0
Compound_291	CCC(c1cc(ccc1OC(C(=O)Nc1ccc(cc1)N1N=C(CC1=O)N1CCCC1)CCSc1nnnn1c1ccccc1)C(CC)(C)C)(C)C	0.04	0.0
Compound_292	CN(c1ccc2c(c1)ccc([n+]2C)C)C	0.77	1.0
Compound_293	C[n+]1c(C)oc2c1cc(cc2)c1ccccc1	0.65	1.0
Compound_294	CC(C(C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)O	0.02	0.0
Compound_295	CC1CN=C(C(=N1)C)C	0.15	0.0
Compound_296	Oc1cc2nc(C)c(nc2cc1C)C	0.93	1.0
Compound_297	Nc1cc(C)c(c(c1)N)O	0.59	1.0
Compound_298	O=C1N(N2C(C2c2ccccc2)c2ccccc2)C(=O)c2c1cccc2	0.12	0.0
Compound_299	CCCCCCCCCCCCCC=CCC1CC(=O)N(C1=O)c1ccc2c(c1)[nH][nH]c2=O	0.02	0.0
Compound_300	COC(=O)CCC(C(=O)OC)C	0.38	0.0
Compound_301	OCC(=O)C1(OC(=O)C)C(C)CC2C1(C)CC(OC(=O)C)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.26	0.0
Compound_302	CCCCCCCC[Sn](SCC(=O)OCC(CCCC)CC)(CCCCCCCC)CCCCCCCC	0.96	1.0
Compound_303	Nc1ccc2c(c1)[n+](CCCNCCNCCC[n+]1c(c3ccccc3)c3cc(N)ccc3c3c1cc(N)cc3)c(c1c2ccc(c1)N)c1ccccc1	0.05	0.0
Compound_304	Brc1c(Br)c(Br)c2c(c1Br)C(=O)c1c3c2cc2ccc4c5c2c3c(cc1)cc5c1c(C4=O)cccc1	1.0	1.0
Compound_305	CCOC(=O)CC(c1ccc(cc1)C(CC(=O)OCC)O)O	0.84	1.0
Compound_306	OCCN1c2cc(C)c(cc2C(CC1(C)C)C)N=Nc1ccc(cc1Cl)S(=O)(=O)C	0.21	0.0
Compound_307	CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl)CC	0.04	0.0
Compound_308	CCCCC(C(=O)OCC(O)C)CC	0.69	1.0
Compound_309	CCC=CCC(O)C	0.79	1.0
Compound_310	BrC1CCC2(CC1Br)COP(=S)(OC2)OP1(=S)OCC2(CO1)CCC(C(C2)Br)Br	0.93	1.0
Compound_311	CC(C1OP(=S)(OCC1(C)C)OP1(=S)OCC(C(O1)C(C)C)(C)C)C	0.93	1.0
Compound_312	Cc1cc(Cl)c(cc1C1=NN(CC1CS(=O)(=O)[O-])c1ccc2c(c1)COC2=O)Cl	0.77	1.0
Compound_313	CCOP(=O)(C(CC1(C)NC(=O)NC1=O)(C)C)OCC	0.28	0.0
Compound_314	CCCCCCC(CC=O)C	0.92	1.0
Compound_315	CCCCC(Nc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)C	0.27	0.0
Compound_316	CC(CC(CCOc1ccc(c(c1)O)C(=O)c1ccccc1)C)C	0.79	1.0
Compound_317	CCC(C(CCOc1ccc(c(c1)O)C(=O)c1ccccc1)C)C	0.84	1.0
Compound_318	CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)N)CC	0.45	0.0
Compound_319	OC(=O)C1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)N(=O)=O	0.1	0.0
Compound_320	Fc1ccc(cc1)C1(CCCN2CCC(CC2)Nc2ccccc2N(=O)=O)OCCO1	0.01	0.0
Compound_321	O=C(Nc1ccc(c(c1)C(=O)[O-])N(=O)=O)CCC(C(=O)O)N	0.07	0.0
Compound_322	CCCCN1C=C(CC)C=C(C1CCC)CC	0.19	0.0
Compound_323	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)[O-]	0.82	1.0
Compound_324	Oc1c2cccc(c2c(cc1S(=O)(=O)NC(C)(C)C)N=Nc1ccc(cc1)S(=O)(=O)O)NS(=O)(=O)C	0.6	1.0
Compound_325	COc1ccc(cc1S(=O)(=O)[O-])C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C	0.73	1.0
Compound_326	CC(=O)c1ccccc1NC=CC=Cc1sc2c([n+]1CCC(S(=O)(=O)[O-])C)cc1c(c2)cccc1	0.6	1.0
Compound_327	CC(c1nccn1CCC#N)C	0.07	0.0
Compound_328	CCC1COC(O1)(CBr)c1ccc(cc1Cl)Cl	0.89	1.0
Compound_329	CC(CCCCCCCOC(=O)C(C)(C)C)C	0.93	1.0
Compound_330	O=C(Nc1cc(Cl)cc(c1)Cl)NCC(=O)O	0.09	0.0
Compound_331	CC(c1ccc(cc1)Cl)(C1CC1)O	0.83	1.0
Compound_332	NNc1ccccc1N	0.75	1.0
Compound_333	COC(=O)c1ccc(cc1)OC(C(=O)C(C)(C)C)C(=O)Nc1ccc(cc1Cl)Cl	0.97	1.0
Compound_334	Oc1ccc(cc1)N=Nc1ccc2c(c1)nc([nH]2)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O	0.93	1.0
Compound_335	CC1CCC2(N(C1)C(=O)C)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C	0.1	0.0
Compound_336	OCCc1cccc[n+]1C	0.03	0.0
Compound_337	ClCCC1CCCC[NH+]1C	0.47	0.0
Compound_338	COC(=O)c1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1OC)C(=O)Nc1cc(Cl)ccc1Cl	0.3	0.0
Compound_339	C1NC1C#N	0.27	0.0
Compound_340	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc2c(c1Cc1c(ccc3c1cccc3)OS(=O)(=O)c1cccc3c1C=CC(=N#N)C3=O)cccc2	0.96	1.0
Compound_341	SCS(=O)(=O)[O-]	0.34	0.0
Compound_342	CC(CC(C1C=Nc2c1cccc2)C1C=Nc2c1cccc2)CCCC(O)(C)C	0.08	0.0
Compound_343	CCCCCCCCCCOC(=O)CC(CC(C(=O)OCCCCCCCC)C)(C)C	0.73	1.0
Compound_344	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)C	0.46	0.0
Compound_345	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)C	0.46	0.0
Compound_346	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCCCCCCC)CCC#N	0.02	0.0
Compound_347	O=N(=O)C=C1CCCN1CC1CC1	0.04	0.0
Compound_348	C=CC[NH+]1c2nc3ccccc3nc2N(C1C=Cc1c(c2ccccc2)n(c2c1cccc2)OC)CC=C	0.08	0.0
Compound_349	Clc1ccc2c(c1)C(=NCc1n2c(C)nc1C(=O)O)c1ccccc1F	0.0	0.0
Compound_350	OC(=O)CCCC=CCC1C(O)CC(C1C#CC(CCC1CCCCC1)O)O	0.4	0.0
Compound_351	Nc1ccc(cc1)c1ccc2c(c1)nc([nH]2)N	0.95	1.0
Compound_352	CCCCC(=O)OCC(O)C	0.9	1.0
Compound_353	[O-]C(=O)c1ccccc1C(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=O)[O-])O	0.47	0.0
Compound_354	O=C(c1ccc2c(c1)nc(c(n2)Cl)Cl)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.82	1.0
Compound_355	CNCc1ccc(c(c1)S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.82	1.0
Compound_356	CN(Cc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C	0.49	0.0
Compound_357	CCCCN(c1ccc(cc1)N=Nc1sc2c(n1)ccc(c2)N(=O)=O)CCC#N	0.53	1.0
Compound_358	CCC[Si](OCCOC)(OCCOC)OCCOC	0.98	1.0
Compound_359	COc1cc(N=Nc2cccc(c2)S(=O)(=O)O)c(cc1N=Nc1ccc(cc1)O)OC	0.9	1.0
Compound_360	CCn1c(=Cc2ccc3c([n+]2CC)cccc3)oc2c1cccc2	0.09	0.0
Compound_361	CCn1c(C)cc(c1C)C=CC1Oc2c([NH+]1CC)cccc2	0.16	0.0
Compound_362	OCCSCC(COC(COCC(CSCCO)O)COCC(CSCCO)O)O	0.89	1.0
Compound_363	CCOC(=O)C(=O)OCCC(CCCC(C)C)C	0.53	1.0
Compound_364	OCCn1c(=CC=CC=Cc2sc3c([n+]2CCO)ccc(c3)OC)sc2c1ccc(c2)OC	0.09	0.0
Compound_365	CCC(=Cc1sc2c([n+]1CC)cc(c(c2)OC)C)SC	0.77	1.0
Compound_366	CCCCCCCCCCCCCC(CO)O	0.94	1.0
Compound_367	Cc1cc(N=NC2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)[O-])C)c(c(c1)N(=O)=O)O	0.86	1.0
Compound_368	COc1cc(N=Nc2c(O)c(cc3c2cccc3)C(=O)Nc2ccc3c(c2)[nH]c(=O)[nH]3)c(cc1S(=O)(=O)NC)C	0.43	0.0
Compound_369	CCCCC(CNCCO)CC	0.95	1.0
Compound_370	CCC(=Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)Cl)C=c1oc2c(n1CC)cc(cc2)Cl	0.2	0.0
Compound_371	CCC(=Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)Cl)C=c1oc2c(n1CCC(S(=O)(=O)[O-])C)cc(cc2)c1ccccc1	0.21	0.0
Compound_372	COc1ccc2c(c1)[n+](CCCS(=O)(=O)[O-])c(s2)C=c1sc2c(n1CCCS(=O)(=O)[O-])cc(cc2)OC	0.23	0.0
Compound_373	CCOC(=Cc1oc2c([n+]1CCC(S(=O)(=O)[O-])C)cc(cc2)c1ccccc1)CC	0.65	1.0
Compound_374	CC(C1CCC(=O)O1)O	0.77	1.0
Compound_375	COC=C(c1ccccc1)C	0.9	1.0
Compound_376	CCCCC(COC(=O)c1cc(ccc1C(=O)OCC(CCCC)CC)C(=O)O)CC	0.41	0.0
Compound_377	CO[Si](CCCOC(=O)C)(OC)OC	0.97	1.0
Compound_378	Clc1ccc2c(c1)C(c1ccccc1)N(CC(=O)N2C)C(=O)N	0.01	0.0
Compound_379	CCCCNCC(CO)O	0.25	0.0
Compound_380	OCC(CN(Cc1ccccc1)C)O	0.05	0.0
Compound_381	OCCCn1c(=CC(=Cc2sc3c([n+]2CCCO)cc(cc3)OC)C)sc2c1cc(OC)cc2	0.09	0.0
Compound_382	COc1ccc(cc1NCC(CO)O)NC(=O)C	0.02	0.0
Compound_383	COc1cc2nc3ccc(cc3[o+]c2cc1N)N(C)C	0.88	1.0
Compound_384	COc1cc([N+]#N)c(cc1N=NC(C(=O)Nc1ccccc1)C(=O)C)OC	0.37	0.0
Compound_385	CCCCCC(S(=O)(=O)OOC(=O)C)C	0.75	1.0
Compound_386	OCC1C(C)CCCC1(C)C	0.54	1.0
Compound_387	[O-]S(=O)(=O)CCCC[n+]1ccc(cc1)Sc1ccccc1	0.59	1.0
Compound_388	CC(OP(O)C)C	0.86	1.0
Compound_389	CCCC1CCC(CC1)C(=O)Oc1ccc(cc1)OCC	0.98	1.0
Compound_390	CO[Si](CCC1CCC=CC1)(OC)OC	0.92	1.0
Compound_391	CCCCC(C=CC(=O)O)CC	0.76	1.0
Compound_392	[O-]S(=O)(=O)c1cc(ccc1c1c2cc3CCCN4c3c(c2[o+]c2c1cc1CCCN3c1c2CCC3)CCC4)S(=O)(=O)[O-]	0.79	1.0
Compound_393	Brc1ccc(cc1)c1ccc(cc1)C1CC(=O)c2c(C1)cccc2	1.0	1.0
Compound_394	Brc1ccc(cc1)c1ccc(cc1)C(Cc1ccccc1)Br	0.98	1.0
Compound_395	OC(=O)C(C(c1ccc(cc1)c1ccc(cc1)Br)Cc1ccccc1)C(=O)O	0.56	1.0
Compound_396	CCOC(=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C	0.89	1.0
Compound_397	CCOC(=O)C1=C(C)NC(=C(C1c1cccnc1SC)C(=O)OCC)C	0.44	0.0
Compound_398	Fc1ccc2c(c1)NC(=O)c1c(C2)cccc1	0.27	0.0
Compound_399	COc1cc(OC)c(cc1NC(=O)c1ccccc1)[N+]#N	0.65	1.0
Compound_400	ClCC(OCC(CCl)Cl)CCl	0.59	1.0
Compound_401	CCC(COC(=O)Cc1ccccc1)C	0.96	1.0
Compound_402	CCCCCCCCCCCCCCCCCCN(C(C(=O)[O-])CC(=O)[O-])C(=O)C=CC(=O)[O-]	0.19	0.0
Compound_403	CCCCCCCCCCCCCCCCCC(=O)N(CC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCCC)CCC#N	0.02	0.0
Compound_404	[O-]C(=O)CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-]	0.01	0.0
Compound_405	CCC(=O)OCCS[Sn](SCCOC(=O)CC)(SCCOC(=O)CC)C	0.91	1.0
Compound_406	OC(CS(=O)(=O)[O-])COCC#CCOCC(CS(=O)(=O)[O-])O	0.05	0.0
Compound_407	COc1cc(N=Nc2ccc(cc2N(=O)=O)N(=O)=O)c(cc1NCC(COc1ccccc1)O)NC(=O)C	0.04	0.0
Compound_408	CC[n+]1c(C=CC=CNc2ccccc2)oc2c1cccc2	0.19	0.0
Compound_409	CCCCC(COC(=O)c1ccc(cc1)C(=O)OC)CC	0.74	1.0
Compound_410	CCCCC(C(=O)OCCOCCOCCO)CC	0.92	1.0
Compound_411	COc1ccc(cc1)CC1N(C)CCC2=C1CCCC2	0.03	0.0
Compound_412	COc1ccccc1OC(=O)C(O)C	0.65	1.0
Compound_413	NS(=O)(=O)c1ccccc1n1c(O)c(C=CC=CC=C2C(=O)N(C3CCCCC3)C(=O)N(C2=O)c2ccccc2S(=O)(=O)N)c(=O)n(c1=O)C1CCCCC1	0.06	0.0
Compound_414	CCCOc1ccc(cc1N)C(=O)O	0.1	0.0
Compound_415	ClC(C(C)C)CC(Cl)(Cl)Cl	0.94	1.0
Compound_416	CCCCCCCCC1(C)OC1C(=O)O	0.2	0.0
Compound_417	O=C1c2c(ccc(c2C(=O)c2c1cc(Cl)c(c2)Cl)Nc1c(C)cccc1C)Nc1c(C)cccc1C	0.98	1.0
Compound_418	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-]	0.95	1.0
Compound_419	COc1ccccc1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1ccc(cc1)O	0.99	1.0
Compound_420	COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])ccc1N	0.99	1.0
Compound_421	Nc1ccc2c(c1N=Nc1cccc(c1)S(=O)(=O)O)cc(cc2O)S(=O)(=O)O	0.99	1.0
Compound_422	CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)Nc1ccc(c(c1)NC(=O)CC(=O)C(C)(C)C)Cl)CC	0.21	0.0
Compound_423	CCC(=O)Nc1cc2c(cc1N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)C(C)CC(N2CC)(C)C	0.2	0.0
Compound_424	CCCCCCCCCCCCC(C(=O)OC)Oc1ccc(cc1)NC(=O)C	0.44	0.0
Compound_425	CCCCCCCCCCCCCCCCCCN(C(=O)C1(O)CC=C(c2c1cccc2)N)CCCCCCCCCCCCCCCCCC	0.07	0.0
Compound_426	[O-]C(=O)c1cccc(c1)C(=C1C=CC(=O)C(=C1)S(=O)(=O)[O-])c1ccc(c(c1)S(=O)(=O)[O-])O	0.5	0.0
Compound_427	NC(=N)SCCCCCCSC(=N)N	0.2	0.0
Compound_428	CC1(O)CCOC(C1)c1ccccc1	0.87	1.0
Compound_429	CCN(c1ccc2c(c1)OC1(C=C2)Oc2ccccc2C=C1c1ccccc1)CC	0.51	1.0
Compound_430	Cc1sc2c([n+]1CCCCS(=O)(=O)[O-])cccc2	0.87	1.0
Compound_431	CC1CCOC(O1)C=C(C)C	0.12	0.0
Compound_432	CCOC(=O)CP(c1ccccc1)c1ccccc1	0.95	1.0
Compound_433	CCOC(=C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.88	1.0
Compound_434	OCc1cc(C)cc(c1O)C=O	0.86	1.0
Compound_435	CC(=O)OC1(CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C(=CC12C)Cl)F)F)C(=O)COC(=O)C	0.29	0.0
Compound_436	CC(=O)OC(C(OC(=O)C)CSC(=O)C)CSC(=O)C	0.76	1.0
Compound_437	O=CC1CCC(C23C41C2CC(C4(C)C)C3)(C)C	0.59	1.0
Compound_438	CC(=O)C1=C2C(C)(C)C3CC2(C(CC1)(C)C)CC3	0.94	1.0
Compound_439	CCCCC(COCC(COCC(CCCC)CC)O)CC	0.68	1.0
Compound_440	CCCCC(COCC(OCC(CCCC)CC)CO)CC	0.85	1.0
Compound_441	CCCCCCCCC=CCCCCCCCC(=O)OCCNCCO	0.74	1.0
Compound_442	CCCCCCCC(c1ccccc1O)(N(=O)=O)N(=O)=O	0.66	1.0
Compound_443	CC(C#C)CCl	0.94	1.0
Compound_444	CCCCCCCCCCCCC=CC=COP(=O)(OC=CC=CCCCCCCCCCCCC)O	0.93	1.0
Compound_445	Brc1ccccc1CCc1ccccc1Br	0.96	1.0
Compound_446	CSCc1cnc(c(c1CNCC)O)C	0.01	0.0
Compound_447	COc1ccc(cc1N=Nc1ccc(cc1)N(C)C)OC	0.61	1.0
Compound_448	C=CCON=C(C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)CCC	0.58	1.0
Compound_449	OC(=O)C(C(C(=O)O)NCc1ccccc1)NCc1ccccc1	0.0	0.0
Compound_450	OCC(COCC(COC(=O)C)O)O	0.54	1.0
Compound_451	CCCCCCCCCCCCCOB(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC	0.99	1.0
Compound_452	CCCCCCCC1CCCOC1=O	0.92	1.0
Compound_453	C=CCCOC(=O)c1ccc(cc1)C(=O)O	0.93	1.0
Compound_454	Fc1ccccc1c1nnc(o1)c1ccccc1	0.68	1.0
Compound_455	Fc1cccc(c1)c1nnc(o1)c1ccccc1	0.73	1.0
Compound_456	Oc1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)cccc2	0.8	1.0
Compound_457	OCCN(CCOC(=O)C)CCOC(=O)C	0.3	0.0
Compound_458	CCCCCCCCc1ccccc1OCCOS(=O)(=O)[O-]	0.78	1.0
Compound_459	Nc1ccc(c(c1)N)N=Nc1cccc(c1)N	0.39	0.0
Compound_460	OC(=O)C1C(C(=O)O)N(C(=O)N1Cc1ccccc1)Cc1ccccc1	0.01	0.0
Compound_461	COCCCn1c(O)c(N=Nc2cccc(c2)OC(=O)OCc2ccccc2)c(c(c1=O)C#N)C	0.02	0.0
Compound_462	CC(OC(=O)C(Oc1ccc(cc1Cl)Cl)C)C	0.98	1.0
Compound_463	COc1cc(N=Nc2ccc(cc2N(=O)=O)C)c(cc1[N+]#N)C	0.87	1.0
Compound_464	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N(=O)=O)CC	0.69	1.0
Compound_465	CC(=O)OC1CC2CC1(C)CC2(C)C	0.39	0.0
Compound_466	C=CCc1cc(OC)c(cc1C(C)(C)C)O	0.7	1.0
Compound_467	CC(CCOC(=O)Cc1ccccc1)CCCC(C)C	0.89	1.0
Compound_468	CCOc1ccc(cc1)N=Nc1cc(OC)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.95	1.0
Compound_469	OCCN(c1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccccc1C)CCO	0.64	1.0
Compound_470	Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)NCCC[N+](C)(C)C	0.14	0.0
Compound_471	CCCCCCCN1C(=O)COC1=S	0.75	1.0
Compound_472	CCCCCCCCCCCCCC(=O)N(CCO)CCN	0.7	1.0
Compound_473	COC(CCl)O	0.88	1.0
Compound_474	CC12CCCC3(C2(C)CCC2C3(C)O2)CC1	0.59	1.0
Compound_475	CC(=O)OCCN(c1ccc(c(c1)Cl)N=Nc1ccc(cc1)N(=O)=O)CCOC(=O)C	0.95	1.0
Compound_476	COC(OC(c1ccccc1)C)Cc1ccccc1	0.91	1.0
Compound_477	OCCN(c1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccccc1)CCO	0.67	1.0
Compound_478	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)c1ccc(cc1)C	0.83	1.0
Compound_479	CCCCCCCCCCCCCCCCCC[N+](CCC[Si](OCC)(OCC)OCC)(C)C	0.83	1.0
Compound_480	CC(Cc1cccs1)O	0.85	1.0
Compound_481	ClCC[NH+]1CCCCC1C	0.47	0.0
Compound_482	Oc1ccc(cc1C)N=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(c(c1)C)O	0.99	1.0
Compound_483	CC[n+]1c(C=CC=CN(c2ccccc2)C(=O)C)oc2c1cc(cc2)S(=O)(=O)[O-]	0.73	1.0
Compound_484	CCOC(=Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)Cl)CC	0.53	1.0
Compound_485	CC[n+]1c(C)oc2c1cc(cc2)S(=O)(=O)[O-]	0.78	1.0
Compound_486	CCC=CCCOC(=O)C=CC	0.98	1.0
Compound_487	O=C(OC(C(Cl)(Cl)Cl)c1ccccc1)Cc1ccccc1	0.93	1.0
Compound_488	CCCCCCCCCCCCC=COS(=O)(=O)[O-]	0.72	1.0
Compound_489	CCCCCCCCCCCCC=COP(=O)(O)O	0.82	1.0
Compound_490	Brc1cc(Br)c2c(c1O)c1nc3ccc4c(c3nc1cc2)c(O)c(cc4Br)Br	0.97	1.0
Compound_491	COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])n1nc2c(n1)c1ccccc1c(c2)S(=O)(=O)[O-]	0.94	1.0
Compound_492	Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.98	1.0
Compound_493	COC1OC(C)C2C(C1C(=O)OC)CC1N(C2)CCc2c1[nH]c1c2cccc1	0.02	0.0
Compound_494	COc1ccccc1N=NC1C(=NN(C1=O)c1c(Cl)cc(cc1Cl)Cl)NC(=O)c1cccc(c1)NC(=O)COc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.07	0.0
Compound_495	Oc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1N)S(=O)(=O)[O-]	0.97	1.0
Compound_496	O=COCc1ccc(cc1)C(C)C	0.96	1.0
Compound_497	OC(CN1C(C)CCCC1C)CON=Cc1ccc(o1)N(=O)=O	0.03	0.0
Compound_498	CC(=O)C=CC1CC=CC(C1)(C)C	0.88	1.0
Compound_499	O=Cc1ccc(c(c1)S(=O)(=O)[O-])O	0.18	0.0
Compound_500	NCCCN(CCN(C)C)CCCN	0.08	0.0
Compound_501	CCN(c1ccc2c(c1)[o+]c1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)Cl)ccc(c1)N(CC)CC)CC	0.94	1.0
Compound_502	O=C1NCC(O1)Cc1ccccc1Br	0.1	0.0
Compound_503	CC(c1c(O)cccc1O)C	0.99	1.0
Compound_504	OCCC(CO)(O)C	0.32	0.0
Compound_505	COC(=O)C(C(C(=O)OC)Cl)Cl	0.92	1.0
Compound_506	CCCCCCCCCCCCCCCCCC(=O)N(C1CCCCC1)CCS(=O)(=O)[O-]	0.21	0.0
Compound_507	CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.21	0.0
Compound_508	CCOC(=O)C(C(c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)C#N)C#N	0.49	0.0
Compound_509	N#[N+]c1nc(c([nH]1)C#N)C#N	0.64	1.0
Compound_510	COc1c2cc(ccc2c(c2c1cccc2)OC)S(=O)(=O)[O-]	0.75	1.0
Compound_511	CCN(S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC[Si](Cl)(Cl)Cl	0.88	1.0
Compound_512	CCCCCC1CCC(CC1)C(=O)Oc1ccc(cc1)OCCC	0.96	1.0
Compound_513	CCCCCC1CCC(CC1)C(=O)Oc1ccc(cc1)CCCCC	0.95	1.0
Compound_514	CC(COP1OCC(CO1)(C)C)(COP1OCC(CO1)(C)C)C	0.9	1.0
Compound_515	COCCOC(=O)C=CC	0.9	1.0
Compound_516	[O-]S(=O)(=O)c1ccc(cc1)N1N=C(C(C1=O)N=Nc1c(C)cc(cc1S(=O)(=O)[O-])c1ccc(c(c1)C)N=Nc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)C	0.96	1.0
Compound_517	CC(=O)CC=CC1CC=C(C1(C)C)C	0.43	0.0
Compound_518	N#CCCN(c1ccc(cc1)N=Nc1cc(Cl)cc2c1N(C)C[NH+]2C)CC	0.25	0.0
Compound_519	O=C1NCCCC1Br	0.15	0.0
Compound_520	CCCCCCCCCCOOC(=O)C(=O)OOCCCCCCCCCC	0.88	1.0
Compound_521	CC(=CC1OCC(C(=C1)C)C)C	0.12	0.0
Compound_522	COc1ccc(cc1)N=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)OC	0.97	1.0
Compound_523	NNc1ccc(cc1)CCNS(=O)(=O)C	0.37	0.0
Compound_524	O=Cc1ccc(c(c1)C(C)(C)C)O	1.0	1.0
Compound_525	c1ccc2c(c1)sc(c2)c1cc2c(s1)cccc2	0.98	1.0
Compound_526	CCCCCCC1OC(=O)CC1C	0.71	1.0
Compound_527	CCCCCCCCCCCCCCC=CC=COS(=O)(=O)[O-]	0.94	1.0
Compound_528	COc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)[O-]	0.98	1.0
Compound_529	O=CC1CC=C(CC1C)CCC=C(C)C	0.15	0.0
Compound_530	O=CC1(C)CCC2=C(C1)CCCC2(C)C	0.91	1.0
Compound_531	OCCN(C(CC)C)CCO	0.89	1.0
Compound_532	O=C(ON1C(=O)C2C(C1=O)C1CC2C=C1)OCc1ccccc1	0.15	0.0
Compound_533	[O-]C(=O)c1cc(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2c(O)c3c(cc2S(=O)(=O)[O-])cc(c(c3N)N=Nc2ccc(cc2)N(=O)=O)S(=O)(=O)[O-])ccc1O	0.99	1.0
Compound_534	CCC(n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)C(OCC)CC)OCC	0.16	0.0
Compound_535	CCCCC1(C)OCCC(=C1)C	0.3	0.0
Compound_536	CCCCCCCCCCCC[N+](CCC[Si](OCC)(OCC)OCC)(C)C	0.83	1.0
Compound_537	O=C1N(N=C(C1N=Nc1cc(cc(c1O)S(=O)(=O)O)N(=O)=O)c1ccccc1)c1ccccc1	0.71	1.0
Compound_538	CC(CCC=C(C)C)CCCC1(C)OC1C(=O)O	0.4	0.0
Compound_539	CC(=CCCC1(C)OC1C(=O)O)C	0.23	0.0
Compound_540	CCOCc1cnccn1	0.4	0.0
Compound_541	C=C1CCOC(C1)c1ccccc1	0.93	1.0
Compound_542	C1CNCCOCCOCCN1	0.4	0.0
Compound_543	COC(=O)c1cc(N(=O)=O)c(c(c1)S(=O)(=O)N=CN(C)C)Oc1ccccc1	0.81	1.0
Compound_544	Nc1sc2c(n1)c(ccc2)C(F)(F)F	0.76	1.0
Compound_545	[NH2+]1CCC(CC1)COc1ccccc1	0.24	0.0
Compound_546	O=C(c1ccccc1)Oc1cc(c2c(c1N=NC1C(=NN(C1=O)c1ccccc1)C)cccc2)S(=O)(=O)Cl	0.58	1.0
Compound_547	CCC=CCCC1(O)CCCC1	0.68	1.0
Compound_548	Oc1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N(=O)=O	0.99	1.0
Compound_549	CC(C1CCC(OC1=O)(C)C)C	0.69	1.0
Compound_550	CCCCCCCC[Sn](SCCC(=O)OCC(CCCC)CC)(SCCC(=O)OCC(CCCC)CC)SCCC(=O)OCC(CCCC)CC	0.95	1.0
Compound_551	OC(=O)CCC(=O)OCc1cn(=O)c2c(n1=O)cccc2	0.01	0.0
Compound_552	CO[Si](CCCOCC(COC(=O)C(=C)C)O)(OC)OC	0.56	1.0
Compound_553	Fc1ccc2c(c1)c(CCN1CCCCC1=O)c[nH]2	0.12	0.0
Compound_554	Clc1nc(nc(n1)Nc1ccc(cc1C(=O)O)S(=O)(=O)O)Nc1ccc(c(c1)N=NC1C(=O)N(N=C1C(=O)O)c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.63	1.0
Compound_555	CCC(C=Cc1ccccc1)(O)C	0.88	1.0
Compound_556	CCCCC(COC(=O)C1CCC2C(C1)O2)CC	0.9	1.0
Compound_557	CC1CC=CCC1C(=O)OC	0.73	1.0
Compound_558	Brc1ccc(cc1)C1CN2C(=N1)SCC2	0.1	0.0
Compound_559	O=C(Oc1c(C)cc(cc1C)N(=O)=O)Nc1cc(ccc1C)N1C(=O)N(C1=O)c1ccc(c(c1)NC(=O)Oc1c(C)cc(cc1C)N(=O)=O)C	0.71	1.0
Compound_560	O=C(OC(C(=O)c1ccccc1)c1ccccc1)NC1CCC(CC1)CC1CCC(CC1)NC(=O)OC(C(=O)c1ccccc1)c1ccccc1	0.1	0.0
Compound_561	COc1cc(Cl)ccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1OC)C(=O)N	0.2	0.0
Compound_562	COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1C)Cl	0.41	0.0
Compound_563	CCCCCCC(S(=O)(=O)O)C(=O)OC	0.25	0.0
Compound_564	COc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])Nc2ccc3c(c2)[n+](c2ccc(c(c2)S(=O)(=O)[O-])OC)c2c(n3)ccc(c2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)nc(n1)Cl	0.9	1.0
Compound_565	Cc1cc2Oc3cc(ccc3C3(c2cc1Nc1ccccc1)OC(=O)c1c3cccc1)N1CCCC1	0.06	0.0
Compound_566	OC(=O)CC[n+]1c(C)sc2c1cccc2	0.01	0.0
Compound_567	SCCC[NH+](C)C	0.12	0.0
Compound_568	CC=Cc1ccc(cn1)CC	0.89	1.0
Compound_569	O=C1OC(=O)C(N1)Cc1c[nH]c2c1cccc2	0.02	0.0
Compound_570	CCC(=O)c1ccc(cc1)OCCNC(Cc1ccccc1)C	0.12	0.0
Compound_571	CCc1ccccc1S(=O)(=O)F	0.98	1.0
Compound_572	OC(=O)C1C2(C1(C)C)C=Cc1c2cccc1	0.9	1.0
Compound_573	O=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.94	1.0
Compound_574	ON=CCNC(=O)Cc1ccccc1	0.09	0.0
Compound_575	Brc1cc2c(c(c1Br)Br)oc1c2c(Br)c(c(c1Br)Br)Br	1.0	1.0
Compound_576	CCC(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)N)C)NC(=O)CNC(=O)C(NC(=O)C1CCCN1c1ccc(cc1N(=O)=O)N(=O)=O)CCC(=O)N)C	0.07	0.0
Compound_577	CCC(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)N)C)NC(=O)CNC(=O)C(Nc1ccc(cc1N(=O)=O)N(=O)=O)CCC(=O)N)C	0.09	0.0
Compound_578	CC(c1ccccc1)c1ccc(cc1)Nc1ccccc1	1.0	1.0
Compound_579	CCCCCCCCCc1ccc(cc1)OCC(OP(=O)(S)[S-])S	0.64	1.0
Compound_580	CC(CN1CC(C)OC(C1)C)O	0.02	0.0
Compound_581	NCNC1CCCC1	0.87	1.0
Compound_582	CCCCCCCCCc1ccc(cc1)OP(Oc1ccc(cc1)CCCCCCCCC)Cl	0.99	1.0
Compound_583	CCCCC(COC(=O)C1CCC=CC1)CC	0.97	1.0
Compound_584	O=P(Oc1ccccc1C(c1ccccc1)(C)C)(Oc1ccccc1C(c1ccccc1)(C)C)Oc1ccccc1C(c1ccccc1)(C)C	0.98	1.0
Compound_585	CCCCCCCCCCCCCCCC(OS(=O)(=O)[O-])OC(=O)C	0.24	0.0
Compound_586	O=N(=O)c1cccc(c1)C=Cc1cn[n+](c2c1cccc2)C	0.88	1.0
Compound_587	ClCCS(=O)(=O)CCN(c1nc(nc(n1)Cl)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O)CCS(=O)(=O)CCCl	0.53	1.0
Compound_588	CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC[n+]1ccccc1	0.95	1.0
Compound_589	OC1CCC(C1)O	0.9	1.0
Compound_590	Fc1ccccc1c1nnc(o1)c1ccccc1F	0.68	1.0
Compound_591	[O-]C(=O)CN(Cc1cc2c(cc1O)oc1c(c2c2ccccc2C(=O)[O-])cc(c(=O)c1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	0.21	0.0
Compound_592	Nc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1)c(O)cc(c2)S(=O)(=O)O	0.48	0.0
Compound_593	O=c1[nH]c2cccc3c2c2c1cccc2cc3	0.91	1.0
Compound_594	Cc1noc(n1)c1ccc(cc1)C=Cc1ccc(cc1)c1nc2c(o1)cccc2	0.04	0.0
Compound_595	CCCC(=O)Oc1ccc(cc1OC)CC=C	0.92	1.0
Compound_596	CCCCCCCCCCCCCCCC(=O)Nc1cc(ccc1OP(=O)(OCC[N+](C)(C)C)O)N(=O)=O	0.45	0.0
Compound_597	C=CCC1(O)CC2CC1C1C2CCC1	0.81	1.0
Compound_598	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(OC)nc(n2)N(CCO)C)nc(n1)OC)C	0.33	0.0
Compound_599	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)[O-]	0.82	1.0
Compound_600	CCOC(=O)C1(CC=C(CC1C)C)C(=O)C	0.42	0.0
Compound_601	CCC=CCCC=CCOC=O	0.98	1.0
Compound_602	FC(C(C(F)(F)F)OS(=O)(=O)c1ccc(cc1)C)(F)F	0.97	1.0
Compound_603	C=CC1(C)CCC(O1)C(OC(=O)C)(C)C	0.64	1.0
Compound_604	O=CC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1c1ccc(=O)oc1)C)OC(=O)C=C(C)C	0.08	0.0
Compound_605	CCCCCCCCc1ccc(cc1)N(C1(OC(=O)c2c1cccc2)c1ccc(cc1)N(C)C)c1ccc(cc1)CCCCCCCC	0.62	1.0
Compound_606	CCCCC(CCCO)Cl	0.97	1.0
Compound_607	OC(=O)C(c1cccc2c1occ2c1ccccc1)C	0.74	1.0
Compound_608	O=COC(C(O)(C)C)(C)C	0.89	1.0
Compound_609	CCCCCCCCCC(=O)NCCCCC(C(=O)O)N	0.02	0.0
Compound_610	CC(CCCCCCCCCCOB(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)C	0.99	1.0
Compound_611	Clc1ccccc1OP(=O)(OCC(Cl)(Cl)Cl)Cl	0.97	1.0
Compound_612	O=C1OC23CC1(C)CCC3C(CCC2)(C)C	0.24	0.0
Compound_613	Clc1ccc(c(c1Cl)Cl)Cc1ccccc1	0.92	1.0
Compound_614	O=CC1CC2CCC1C(C2)C(C)C	0.79	1.0
Compound_615	N=C(NC(=N)N)NCCNC(=N)NC(=N)N	0.16	0.0
Compound_616	CCCCCCCCCCCCCC(=O)N(=O)CCCN(CCO)CCO	0.25	0.0
Compound_617	CCCCC(Cn1c(=O)c2ccc(c3c2c(c1=O)ccc3OC)OC)CC	0.3	0.0
Compound_618	CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC)COC(=O)CCC	0.08	0.0
Compound_619	[O-]S(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1	0.97	1.0
Compound_620	COC(=O)c1cc(N(=O)=O)c(cc1OC)N	0.89	1.0
Compound_621	COC(=O)c1cc2[nH]nnc2cc1OC	0.13	0.0
Compound_622	COc1cc2nn[nH]c2cc1C(=O)O	0.01	0.0
Compound_623	BrCC1(OCC(O1)COc1ccc(cc1)Br)c1ccc(cc1Cl)Cl	0.95	1.0
Compound_624	COC(=O)C1C(=O)CC(=O)CC1(C)C	0.85	1.0
Compound_625	CCCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC(=O)c1ccccc1	0.97	1.0
Compound_626	CCCCN1C(=O)CC(=O)N(C1=O)CC(=O)O	0.01	0.0
Compound_627	CSc1nn2c(n1)nc(c(c2O)C(=O)O)C	0.04	0.0
Compound_628	Clc1cc(ccc1NCC[n+]1ccccc1)N=Nc1ccc(cc1)N(=O)=O	0.81	1.0
Compound_629	OCCN(C(=O)CCCCCCCC=CCC=CCC=CCC)CCO	0.72	1.0
Compound_630	Cc1cc(N=Nc2ccc(c(c2)C)O)c(cc1N=Nc1ccc(cc1)N(=O)=O)C	0.98	1.0
Compound_631	CC1COC2(O1)CCC(CC2)C(C)(C)C	0.38	0.0
Compound_632	OCCCn1c(=O)[nH]c2c1ccc(c2)Cl	0.04	0.0
Compound_633	CCC(C=CC(CC)(O)C)C	0.7	1.0
Compound_634	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)N)S(=O)(=O)N	0.01	0.0
Compound_635	COc1cc(N=Nc2cccc(c2)S(=O)(=O)O)ccc1[N+]#N	0.92	1.0
Compound_636	N#CC(c1ccccn1)(c1ccc(cc1)Br)CCN(C)C	0.02	0.0
Compound_637	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC	0.09	0.0
Compound_638	C1CCN=C(CC1)N1CCCCCC1	0.04	0.0
Compound_639	CCCCC1OC(=O)C(C1)(Cl)Cl	0.93	1.0
Compound_640	CCC1OC(=O)C(C1)(Cl)Cl	0.92	1.0
Compound_641	O=C1CCC(N1)C(=O)OCCCCc1ccccc1	0.02	0.0
Compound_642	N#CNC(=Nc1ccncc1)NC(C(C)(C)C)C	0.08	0.0
Compound_643	OCCCCC(C(C)C)C	0.8	1.0
Compound_644	CP(=O)(C=C)OC	0.7	1.0
Compound_645	CCOC(=O)C1CCN(CC21OCCO2)C(=O)OC	0.42	0.0
Compound_646	CCOC(=O)N(C(=N)N(C)C)C	0.59	1.0
Compound_647	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCN1C(=O)CCC1=O	0.21	0.0
Compound_648	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)OC)N)CC	0.58	1.0
Compound_649	CCn1c(=Cc2oc3c([n+]2CC)cccc3)sc2c1cccc2	0.28	0.0
Compound_650	CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)c(cc(c2O)C(=O)O)C1(OC(=O)c2c3c1cccc3ccc2)c1cc(C(=O)O)c(c2c1cccc2)O	0.89	1.0
Compound_651	NCCC(c1ccccc1)C	0.1	0.0
Compound_652	CN1C(=O)CCC1C(=O)c1ccc(cc1)C	0.15	0.0
Compound_653	CC(CC(c1ccc2c(c1)Sc1c(N2Cc2ccccc2)ccc(c1)C(CC(C)(C)C)(C)C)(C)C)(C)C	0.78	1.0
Compound_654	CCCCCCCC[Sn](SCCC(=O)OCC(CCCC)CC)(SCCC(=O)OCC(CCCC)CC)CCCCCCCC	0.93	1.0
Compound_655	CCCCCCCCCCCCOP(Oc1ccc(cc1)C(c1ccc(cc1)O)(C)C)OCCCCCCCCCCCC	0.97	1.0
Compound_656	OC(=O)CCCCCC(C(C)C)NCc1ccc(cc1)F	0.02	0.0
Compound_657	ClCCCC(C[NH3+])Cl	0.63	1.0
Compound_658	Fc1ccc2c(c1)c1CCN3C(=CCCC3)c1[nH]2	0.01	0.0
Compound_659	COc1cc(cc(c1O)Cl)C(=O)O	0.81	1.0
Compound_660	OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1ccc(cc1)Cl	0.75	1.0
Compound_661	CN(c1c(cc(cc1C(F)(F)F)N(=O)=O)N(=O)=O)c1ccccc1	0.88	1.0
Compound_662	CCO[Si](OCC)(OCC)CCCn1cncc1	0.58	1.0
Compound_663	OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cccc(c1CCCCCCCCC)CCCCCCCCC	0.96	1.0
Compound_664	CC(C1CCC(=CC1)CC1CCCC1=O)C	0.59	1.0
Compound_665	CCCCCCCCC(C(=O)O[Sn](CCCC)(CCCC)CCCC)CC(=O)O[Sn](CCCC)(CCCC)CCCC	0.92	1.0
Compound_666	CCCCCCCCCCCCOC(=O)C(C(C)C)N	0.55	1.0
Compound_667	CCCCCCCCCCCC(=O)NC(C(=O)O)CCCCN	0.02	0.0
Compound_668	[O-][Si](c1ccccc1)(C)C	0.93	1.0
Compound_669	COCCC(=O)CC(=O)OC	0.76	1.0
Compound_670	CCCCCCNCC(CC)C	0.85	1.0
Compound_671	COC(=O)N1C2C3CC(C2N1C(=O)OC)C1C3N(N=N1)c1ccc(cc1)Cl	0.32	0.0
Compound_672	Clc1ccc(cc1)n1nc(c(c1N)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])C	0.71	1.0
Compound_673	CCC(=Cc1sc2c([n+]1CCC(=O)O)cc(cc2)C)C=c1sc2c(n1CC)cc(cc2)C	0.08	0.0
Compound_674	CCc1ncc(o1)CC	0.47	0.0
Compound_675	C=CCN1CCCC1=CN(=O)=O	0.12	0.0
Compound_676	CCOC=C(C(=O)C(OCC)OCC)C(=O)OCC	0.36	0.0
Compound_677	SCCC(=O)OCCCCC(CC)C	0.96	1.0
Compound_678	Cn1ncn(c1=NN=C1c2ccccc2[N+](=C1c1ccccc1)C)C	0.24	0.0
Compound_679	CC=CC(CC=C(C)C)(C=O)C	0.67	1.0
Compound_680	CC(=CCC(C(O)C)C)C	0.34	0.0
Compound_681	CCCCCCCCCCCCCCC=C(S(=O)(=O)O)S(=O)(=O)O	0.19	0.0
Compound_682	O=C1NCCNCCNC(=O)c2ccccc2C(=O)NCCNCCNC(=O)c2c1cccc2	0.0	0.0
Compound_683	C=CC1(C)CCC(C(O1)(C)C)OC(=O)C	0.86	1.0
Compound_684	C=CC1(CCCC1CC=C(C)C)OC(=O)C	0.84	1.0
Compound_685	CCC1(O)CCCC1CC=C(C)C	0.05	0.0
Compound_686	O=C1CCCCCCCCC2C(CCCCCO1)O2	0.93	1.0
Compound_687	C[N+]#Cc1ccccc1	0.54	1.0
Compound_688	CO[Si](CCCN=Cc1ccccc1)(OC)OC	0.36	0.0
Compound_689	CCO[Si](OCC)(OCC)CCCNCCC(=O)O	0.18	0.0
Compound_690	O=C1CC(Cc2c1cccc2)c1ccc(cc1)c1ccccc1	0.98	1.0
Compound_691	COCCCN1C(=O)N(C)C(=O)C(=c2[nH]c(=C(c3nc4c([nH]3)cccc4)C#N)c3c2cccc3)C1=O	0.01	0.0
Compound_692	CCCCC(CCC(=O)OCC)C	0.91	1.0
Compound_693	N#CC12OC2(Cl)CCCC1(Cl)Cl	0.84	1.0
Compound_694	OCC(OC(=O)c1ccccc1C(=O)O)C	0.78	1.0
Compound_695	CCN1C(=S)SC(=CC=C2CCCN2CCCOS(=O)(=O)[O-])C1=O	0.16	0.0
Compound_696	N#[N+]c1ccc(cc1)N1CCCCCC1	0.11	0.0
Compound_697	NCCNC(=N)N	0.31	0.0
Compound_698	O=C(Nc1ccc(c2c1cccc2)S(=O)(=O)O)CC(=O)C	0.77	1.0
Compound_699	C=C[Si](O[Si](O[Si](C=C)(C)C)(O[Si](C=C)(C)C)C)(C)C	0.9	1.0
Compound_700	C=C[Si](O[Si](O[Si](C=C)(C)C)(O[Si](C=C)(C)C)O[Si](C=C)(C)C)(C)C	0.92	1.0
Compound_701	[NH3+]CCSC(C)(C)C	0.14	0.0
Compound_702	OCCN(c1ccc(cc1)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)CCO	0.36	0.0
Compound_703	COc1cccc(c1)C(C1CCCCC1O)N(C)C	0.05	0.0
Compound_704	CCCCCCCCCCCCCCCCCCCC(=O)N	0.79	1.0
Compound_705	O=CC(CC1CCC(CC1)C(C)C)C	0.66	1.0
Compound_706	COc1cc(ccc1OC)C(CCC[NH+](CCc1cccc(c1OC)OC)C)(C#N)CC	0.1	0.0
Compound_707	CCOC(=NOS(=O)(=O)c1c(C)cc(cc1C)C)C	0.73	1.0
Compound_708	CCCCCCCCCCCC(=O)NCCNCCC[Si](OC)(OC)OC	0.19	0.0
Compound_709	CCO[Si](OCC)(OCC)CCCN=C(c1ccccc1)C	0.72	1.0
Compound_710	COC(CC=C)(OC)[SiH3]	0.96	1.0
Compound_711	CCn1c2ccccc2c(c1C)C1(OC(=O)c2c1cccc2)N(c1ccccc1)c1ccccc1	0.08	0.0
Compound_712	ClCC(CN(CC(CCl)O)CCN(CC(CCl)O)CC(CCl)O)O	0.09	0.0
Compound_713	Nc1cccc(n1)O	0.27	0.0
Compound_714	C1CC(OCC2OC2)CCC1CC1CCC(CC1)OCC1OC1	0.83	1.0
Compound_715	CC(CN=Cc1cccs1)C	0.37	0.0
Compound_716	COc1cc(ccc1N=Nc1ccc(cc1)OC)N=Nc1cccc(c1)S(=O)(=O)[O-]	0.96	1.0
Compound_717	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccc(cc1)C)c1ccc(cc1)C	0.83	1.0
Compound_718	CN(C(=O)C1CCC(=O)N1)C	0.11	0.0
Compound_719	CCCCCCCCC=CCCCCCCCC(=O)NCCN1CCN=C1CCCCCCCC=CCCCCCCCC	0.14	0.0
Compound_720	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CC	0.53	1.0
Compound_721	COC(C(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CC(C1=CC(=O)C=CC21C)F)F)(C)C)OC	0.2	0.0
Compound_722	CCCCCCCCCCCC[Sn](SCC(=O)OCCCCCCCCCCCC)(SCC(=O)OCCCCCCCCCCCC)CCCCCCCCCCCC	0.93	1.0
Compound_723	CCCCCCCCCCc1cc(C)ccc1S(=O)(=O)Nc1cccc2c1nccc2	0.66	1.0
Compound_724	[O-]P(=O)(OCCOc1ccccc1)[O-]	0.89	1.0
Compound_725	OCCCCc1ccc(cc1)C	0.84	1.0
Compound_726	CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1C)c1ccc(cc1)S(=O)(=O)O	0.3	0.0
Compound_727	COC(=O)CCN(C(=O)c1c(I)cc(c(c1I)N)I)c1ccccc1	0.1	0.0
Compound_728	CCCC[Sn]12OCCN(CCO1)CCO2	0.62	1.0
Compound_729	BrCC1(OCC(O1)COc1ccc(cc1)c1ccccc1)c1ccc(cc1Cl)Cl	0.95	1.0
Compound_730	OCCCCCCCCC=CC=CCC	0.96	1.0
Compound_731	CCCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OC(=O)CCC)C	0.91	1.0
Compound_732	Oc1c2cccc(c2ccc1S(=O)(=O)NC(C)(C)C)NS(=O)(=O)C	0.56	1.0
Compound_733	COC(=O)C=Cc1ccc(cc1)N	0.94	1.0
Compound_734	CCCCCCCCNc1cc2c(cc1C)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)N(CC)CC	0.23	0.0
Compound_735	CCOC(OC(c1ccccc1)C)C	0.79	1.0
Compound_736	O=C(Nc1ccc(cc1)N=Nc1cc(C)c(c(c1)C(=O)[O-])O)Nc1ccc(cc1)N=Nc1cc(C)c(c(c1)C(=O)[O-])O	0.79	1.0
Compound_737	[O-]S(=O)(=O)c1ccc(cc1N=Nc1cc(C)c(cc1C)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)c1ccccc1)S(=O)(=O)[O-]	0.97	1.0
Compound_738	CC(=O)C(C(=O)C)N=Nc1ccccc1	0.35	0.0
Compound_739	CCN=C(C=C(C=CC=C(C=Cc1c(C)cc(c(c1C)C)OC)C)C)O	0.71	1.0
Compound_740	OCC(C1OCOC1C(C=O)O)O	0.79	1.0
Compound_741	CC(=O)NC(C(=O)OCC)CCCNC(=N)N	0.07	0.0
Compound_742	CC(c1ccccc1)CC(c1ccc(c(c1)C)C)c1ccccc1	0.99	1.0
Compound_743	C1CCCC2COCC32C(=CCCC1)CC3	0.73	1.0
Compound_744	BrCC1(CBr)COP(=O)(OC1)OP1(=O)OCC(CO1)(CBr)CBr	0.91	1.0
Compound_745	CCOC(=O)CCCCCC1CCCC1O	0.85	1.0
Compound_746	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C2(C1(C)C)C=Cc1c2cccc1	0.98	1.0
Compound_747	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)n1cnc(n1)Cl)Cl)C(CC)(C)C)(C)C	0.08	0.0
Compound_748	O=C(OC(C)(C)C)C[Si](C)(C)C	0.62	1.0
Compound_749	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc(c(c1)O)C(=O)c1ccccc1	0.91	1.0
Compound_750	COC(=O)NC(S(=O)(=O)c1ccc(cc1)C)C(=O)O	0.08	0.0
Compound_751	OCC(C(C(C(=O)COC1OC(CO)C(C(C1O)O)O)O)O)O	0.06	0.0
Compound_752	CCC(COc1ccc(cc1C)N=Nc1ccc(cc1OC)N=Nc1cccc(c1)S(=O)(=O)[O-])O	0.82	1.0
Compound_753	N#[N+]c1ccc(c(c1)Cl)N1CCCC1	0.86	1.0
Compound_754	COCc1cc(ccc1C(CC)C)N(=O)=O	0.87	1.0
Compound_755	CCCCn1c2ccccc2c2c1ccc(c2)C=O	0.48	0.0
Compound_756	CCOC(OCC(OC(OCC)C)C)C	0.45	0.0
Compound_757	ClCCOC(=O)c1ccc(c(c1)N(=O)=O)C	0.88	1.0
Compound_758	Cc1ccc(c(c1)C(=O)c1ccccc1)F	0.98	1.0
Compound_759	COC=CC(=C)O[Si](C)(C)C	0.61	1.0
Compound_760	ClCc1ccc2c3c1cccc3CC2	0.99	1.0
Compound_761	N1CCN(CC1)c1nccnc1	0.05	0.0
Compound_762	Oc1ccccc1c1cc[nH]n1	0.37	0.0
Compound_763	CC(=O)OC1C(C)OC=CC1OC(=O)C	0.48	0.0
Compound_764	CCN(c1ccc(c(c1)C)N=Nc1snc(n1)c1ccccc1)CC[N+](Cc1ccccc1)(C)C	0.33	0.0
Compound_765	CCCCc1ccc(cc1)N=Nc1c(O)c(cc2c1cccc2)C(=O)[O-]	0.4	0.0
Compound_766	CCCCCCS(=O)S(=O)CCCCCC	0.76	1.0
Compound_767	CCCCCCCCCCCC(=O)N(CCO)CCN	0.7	1.0
Compound_768	CCC(=O)CCC1C(C)CCCC1(C)C	0.92	1.0
Compound_769	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O)Cl	0.29	0.0
Compound_770	CCCCC(COC(=O)C(=C)C)C	0.95	1.0
Compound_771	CCCCCCCCCCCC=C(C(=O)OC)Br	0.99	1.0
Compound_772	Cc1ccc(cc1)c1cc(=CC=CC2=[N+](C)c3c(C2(C)C)cccc3)n(c(c1)c1ccc(cc1)C)Nc1ccccc1C	0.08	0.0
Compound_773	CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)Cl)CC	0.94	1.0
Compound_774	[NH3+]C(c1ccc(cc1)O)C(=O)Cl	0.86	1.0
Compound_775	Brc1ccc(c(c1)F)C	0.99	1.0
Compound_776	CC(C[N+](C)(C)C)NC(=O)C(=C)C	0.03	0.0
Compound_777	NC(=O)NN=C1C=C2CC(N(C2=CC1=O)C)S(=O)(=O)[O-]	0.07	0.0
Compound_778	Nc1cccc(c1C)C(F)(F)F	0.53	1.0
Compound_779	O=C1c2ccccc2c2c3c1cccc3c1c(c2)c2c3ccccc3C(=O)c3c2c(n1)ccc3	0.99	1.0
Compound_780	CCCCCCCCCCCC=CCC1CC(=O)OC1=O	0.81	1.0
Compound_781	CC(=CC1CC2CC1C=C2)C(=O)C	0.88	1.0
Compound_782	O=C1N(CC(CN2C(=O)N(C(C2=O)(C)C)CC2OC2)OCC2OC2)C(=O)C(N1CC1OC1)(C)C	0.08	0.0
Compound_783	[NH2+]1CCC(CC1)OC(c1ccccc1)c1ccccc1	0.01	0.0
Compound_784	N#CCCNCCCNCCNCCCNCCC#N	0.25	0.0
Compound_785	CCCCCCOc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)OC(CCCCCC)C	0.94	1.0
Compound_786	CC(COC(=O)CC(C(=O)OCC(C)C)S)C	0.87	1.0
Compound_787	CC(CC=NCCN=CCC(O)C)O	0.08	0.0
Compound_788	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)C(=O)N	0.32	0.0
Compound_789	OC(C[n+]1cccc(c1)C(=O)[O-])COc1ccc(cc1)C(S(=O)(=O)[O-])O	0.52	1.0
Compound_790	OCCOCCOc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(OCC(O)C)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1	0.5	0.0
Compound_791	Oc1cc(c2c(c1N=Nc1c3ccc(cc3cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-]	0.97	1.0
Compound_792	CCCCC(C=NNC(=O)c1ccccc1)CC	0.43	0.0
Compound_793	CSc1cc(ccc1OC(=O)c1ccccc1)C(=O)C[NH2+]C(CCc1ccc(cc1)OC)C	0.14	0.0
Compound_794	CC(=O)C1CCC2=C(C1)C(C)(C)CCC2	0.94	1.0
Compound_795	OCC(COC(=O)C)(COC(=O)C)COCC(COC(=O)C)(COC(=O)C)CO	0.53	1.0
Compound_796	C=CC(=O)OC(COC(=O)NC1CCC(CC1C)CC1(CCCCC1C)NC(=O)OCC(OC(=O)C=C)C)C	0.16	0.0
Compound_797	CCOC(=O)CN1CC(=O)CC1=O	0.1	0.0
Compound_798	O=CC=Cc1ccc(c(c1)OC)OC(=O)C	0.77	1.0
Compound_799	CCn1c(O)c(N=Nc2ccc(cc2)C(=O)Nc2ccc(cc2)c2nc3c(s2)c(c(cc3)C)S(=O)(=O)O)c(c(c1=O)CS(=O)(=O)O)C	0.29	0.0
Compound_800	CCCCCCCCC(CCNCCOC(=O)C(=C)C)C	0.73	1.0
Compound_801	CC1OCC=C1SC1(S)CCOC1C	0.31	0.0
Compound_802	CCN([Si](c1c(F)c(F)c(c(c1F)F)F)(C)C)CC	0.79	1.0
Compound_803	N#CC(c1cscc1)C1CCCCC1	0.96	1.0
Compound_804	COC(=O)C(c1cccs1)C1CCCCC1	0.78	1.0
Compound_805	COC(CCn1c(=N)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2)C	0.01	0.0
Compound_806	CCCCOC(=O)C(Br)C	0.98	1.0
Compound_807	CCCCCC[Si](O[Si](C=C)(C)C)(O[Si](C=C)(C)C)O[Si](C=C)(C)C	0.9	1.0
Compound_808	ClC(c1c(F)cccc1Cl)Cl	0.56	1.0
Compound_809	CC[n+]1c(C)oc2c1cc(C)c(c2)C	0.16	0.0
Compound_810	CCCC1OC(=O)C(=O)C1C	0.52	1.0
Compound_811	ClCc1nnc(n1c1sc(cc1C(c1ccccc1Cl)Br)Br)C	0.91	1.0
Compound_812	CCC(c1ccc2c(c1)ccc(c2)C)C	0.97	1.0
Compound_813	Clc1ccc(cc1)c1ccccc1C[NH+]1CCN(CC1)CC=Cc1ccccc1	0.01	0.0
Compound_814	OC1CCC2(C3(C1)OC3CC1C2CCC2(C1CC(C2(O)C(=O)C)C)C)C	0.24	0.0
Compound_815	OC1C=Cc2c1cccc2	0.99	1.0
Compound_816	ClC=CC(=C(Cl)Cl)Cl	0.97	1.0
Compound_817	CC(C1CCCCC1C)O	0.51	1.0
Compound_818	CC1Cc2c(N1C=CC1=[N+](C)c3c(C1(C)C)cc(cc3)OCc1ccccc1)cccc2	0.15	0.0
Compound_819	CCCCOC(=O)C(Br)(C)C	0.93	1.0
Compound_820	OCC(CN(CC(C)C)CC(C)C)O	0.14	0.0
Compound_821	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)NC(=O)C)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)NC(=O)C)S(=O)(=O)[O-]	0.98	1.0
Compound_822	Clc1ccc(cc1C(F)(F)F)N1CCNCC1	0.03	0.0
Compound_823	CCOC(=O)C1NCc2c(C1)cccc2	0.08	0.0
Compound_824	Cc1c(OCCO)cccc1C	0.89	1.0
Compound_825	CC(OC(=O)C1CCC(=O)N1)CCCCCC	0.03	0.0
Compound_826	[O-]CCC[O-]	0.74	1.0
Compound_827	NC(=O)C1CCCN1C(=O)OC(C)(C)C	0.02	0.0
Compound_828	Cc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)C)C	0.96	1.0
Compound_829	CCCCCCCCCCCCCCCCC=C(OS(=O)(=O)[O-])OC(=O)C	0.31	0.0
Compound_830	CCCCCCCCCCCCCCC=C(OS(=O)(=O)[O-])OC(=O)C	0.31	0.0
Compound_831	CCOC1=C(C)OC(C1=O)C	0.27	0.0
Compound_832	COC1Cc2c(OC1c1ccc(c(c1)O)O)cc(cc2O)O	0.85	1.0
Compound_833	CCSCc1ccccc1O	0.79	1.0
Compound_834	CCCCCCCCCCCCCCCCCCCCNC(=O)C=C	0.66	1.0
Compound_835	CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO	0.7	1.0
Compound_836	CCOc1cc(O)ccc1OC	0.75	1.0
Compound_837	CC(=O)Nc1ccc2c(c1)c(cc(c2N=Nc1cc(C)cc(c1O)N(=O)=O)O)S(=O)(=O)O	0.95	1.0
Compound_838	c1ccc(cc1)N=Nc1ncc[nH]1	0.51	1.0
Compound_839	CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC	0.96	1.0
Compound_840	N#CCCN(c1ccc(c(c1)C)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.83	1.0
Compound_841	N#CCCN(C(N1C(=O)CCC1=O)C)c1ccc(c(c1)C)N=Nc1ccc(cc1)N(=O)=O	0.08	0.0
Compound_842	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(CO)CO	0.36	0.0
Compound_843	Brc1ccc(cc1)c1ccc(cc1)C(Cc1ccccc1)O	0.92	1.0
Compound_844	CC[n+]1c(C)sc2c1cc(Cl)cc2	0.82	1.0
Compound_845	CC1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2	0.68	1.0
Compound_846	CC1=CC(=C(c2ccccc2S(=O)(=O)[O-])c2cc(C)c(c(c2)Br)O)C=C(C1=O)Br	0.88	1.0
Compound_847	BrC1=CC(=C(c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(c(c2)Br)O)C(=C(C1=O)Br)C	0.88	1.0
Compound_848	CN(c1ccccc1N)C	0.78	1.0
Compound_849	O=C(c1ccc(cc1)O)C(=O)[O-]	0.1	0.0
Compound_850	Oc1ccc(c2c1C(O)c1ccccc1C2O)O	0.98	1.0
Compound_851	CCCCCCCCCCCCCCCCOc1ccc(cc1S(=O)(=O)O)C(=O)CSc1nnnn1c1ccccc1	0.82	1.0
Compound_852	CCCCCCCCCC(=O)OCCCN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(SC)cc2	0.05	0.0
Compound_853	O=C1NC(=O)NC1CCCC1NC(=O)NC1=O	0.02	0.0
Compound_854	CCOC(=NNC(=O)OCC)C	0.21	0.0
Compound_855	CCCC1OP(=S)(OCC1(C)C)OP1(=S)OCC(C(O1)CCC)(C)C	0.86	1.0
Compound_856	CC1CS(=O)(=O)C(=CS1(=O)=O)C	0.77	1.0
Compound_857	OC(=O)C1CCSCN1	0.15	0.0
Compound_858	CCC(CCC1C(C)CCCC1(C)C)O	0.55	1.0
Compound_859	OC(c1ccc(cc1)F)(C1CC1)C1CC1	0.7	1.0
Compound_860	CCCC(C(CC)O)O	0.8	1.0
Compound_861	C=C(c1ccccc1)CC(c1ccccc1)(CC(c1ccccc1)(C)C)C	0.87	1.0
Compound_862	COCOC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CCCC(=O)NC1(OC)C(=O)N2C1SCC(=C2C(=O)OCOC)COC(=O)N	0.03	0.0
Compound_863	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N	0.98	1.0
Compound_864	[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1c(Cl)c(C)c(cc1S(=O)(=O)[O-])Cl	0.97	1.0
Compound_865	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N(=O)=O	0.99	1.0
Compound_866	CC(=O)C1CCC(C23C41C2CC(C4(C)C)C3)(C)C	0.7	1.0
Compound_867	C=CC[N+]12CN3CN(C2)CN(C1)C3	0.22	0.0
Compound_868	COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1)C(=O)N	0.07	0.0
Compound_869	CNC1CCS(=O)(=O)C1	0.09	0.0
Compound_870	CC(=CCCc1ccccn1)CCC=C(C)C	0.1	0.0
Compound_871	CCNC(=O)C(C(CC)C)CC(C)C	0.6	1.0
Compound_872	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CO	0.89	1.0
Compound_873	O=C(C(C(=O)C(C)(C)C)Cl)Nc1ccc(cc1Cl)Cl	0.96	1.0
Compound_874	CC1=NN(C(=O)C1N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-]	0.85	1.0
Compound_875	COc1ccc(cc1)C=C(C=O)C	0.93	1.0
Compound_876	CC(=O)Nc1ccc2c(c1)C(=O)C(C2=O)c1nc2ccccc2cc1O	0.47	0.0
Compound_877	COC(=O)CC1=C2N=C(C(=C2C(=O)OC)C)C=C2N=C(C(=C2CC)C)C=C2N=C(C=C3N=C1C(CCC(=O)OC)C3C)C(=C2C=C)C	0.19	0.0
Compound_878	CC(CC)COC=O	0.97	1.0
Compound_879	ClCCOCCOc1cccc(c1CC(C)C)CC(C)C	0.76	1.0
Compound_880	CCCCCCCCCCCCCC[SiH2]C(Cl)Cl	1.0	1.0
Compound_881	CCCCOC(=O)c1ccc(c(c1)N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)Oc1cc(NC(=O)C(Oc2ccc(cc2C(CC)(C)C)C(CC)(C)C)CC)c(c(c1C)Cl)O	0.61	1.0
Compound_882	[O-]S(=O)(=O)c1cccc2c1ccc1c2onn1	0.81	1.0
Compound_883	O=CCCCCC=CC	0.39	0.0
Compound_884	O=C(c1ccc2c(c1)n(c(n2)N)S(=O)(=O)C(C)C)c1ccccc1	0.86	1.0
Compound_885	CCC(NC(=O)C(C(CC)C)C(CC)C)C	0.52	1.0
Compound_886	OCC(OC(=O)CC)C	0.94	1.0
Compound_887	SP(=O)(SCc1ccccc1)OCc1ccccc1	0.76	1.0
Compound_888	CCCCCCCCNc1ccc2c(c1)C1(OC(=O)c3c1cccc3)c1c(O2)cc(cc1)N(CC)CC	0.18	0.0
Compound_889	CC[n+]1c(C)sc2c1ccc1c2cccc1	0.52	1.0
Compound_890	CN(CCOc1ccc2c(c1)oc1c(c2=O)ccc(c1)OCCN(C)C)C	0.2	0.0
Compound_891	COc1ccc2c(c1)sc([n+]2C)C=C(c1c(C)n(n(c1=O)c1ccccc1)C)C=c1sc2c(n1C)cccc2	0.06	0.0
Compound_892	O=C(C=C(N)C)NCCCCCCNC(=O)C=C(N)C	0.06	0.0
Compound_893	CC(c1ccccc1)(C[Sn](=O)CC(c1ccccc1)(C)C)C	0.97	1.0
Compound_894	O=C1c2cc(ccc2C(=O)c2c1cccc2N(=O)=O)S(=O)(=O)[O-]	0.88	1.0
Compound_895	c1ccc(c(c1)OCC1OC1)C(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1	0.85	1.0
Compound_896	CCO[Si](OCC)(OCC)CCCN(CC(CCl)O)CC(CCl)O	0.34	0.0
Compound_897	CCCCCCC(OP(=O)(O)O)CC(C(CCCCCCCC(=O)O)Cl)Cl	0.73	1.0
Compound_898	BrCC(C(c1ccccc1)Br)Br	0.97	1.0
Compound_899	CCN(c1ccc(cc1)N=Nc1scc[n+]1C)CC	0.27	0.0
Compound_900	CCCCCCCCCCCCCCCCC=C[N+](Cc1ccccc1)(CCO)CCO	0.38	0.0
Compound_901	COP(=O)(NSC(=O)C)OC	0.81	1.0
Compound_902	COc1cccc(c1C(=O)C=Cc1ccccc1)O	0.97	1.0
Compound_903	NC(=O)C(Oc1ccc(cc1Cl)Cl)C	0.34	0.0
Compound_904	CCCCCCCCCCCCCCCCCCOC(=O)CC(SCCCCCCCCCCCCC)C	0.96	1.0
Compound_905	[O-]C(=O)C(=C(C(=O)[O-])C(=O)[O-])C(=O)[O-]	0.11	0.0
Compound_906	CCC(C1NC(=O)C(NC(=O)CCCSCC(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)OC)C	0.02	0.0
Compound_907	CCCCC[N+](CCCC)(CCCC)CCCC	0.69	1.0
Compound_908	CCCCCCCCCCCCCCCCOP(=O)OCCCCCCCCCCCCCCCC	0.98	1.0
Compound_909	CCCN(CC(CO)O)CCC	0.22	0.0
Compound_910	OC(=O)CC1CCC(=O)N1C	0.01	0.0
Compound_911	CCC(C=CC(=O)O)CC	0.89	1.0
Compound_912	O=C1C(=CC(=C(c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(c(c2)Br)O)C=C1Br)Br	0.91	1.0
Compound_913	C1CN2CCCc3c2c(C1)cc(c3)N=Nc1ccc(cc1)N=Nc1ccc(cc1)N=Nc1cc2CCCN3c2c(c1)CCC3	0.08	0.0
Compound_914	OCCC(CCO)[NH3+]	0.1	0.0
Compound_915	O=C1C=CC2(C(=C1)C(C)CC1C2C(O)CC2(C1CCC2C(=O)C)C)C	0.21	0.0
Compound_916	[O-]C(=O)C1(CCCCC1)S(=O)(=O)[O-]	0.15	0.0
Compound_917	Fc1ccc(c(c1)C)N(C)C	0.89	1.0
Compound_918	OCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.08	0.0
Compound_919	CC(N1CCN(CC1)c1ccc(cc1)O)C	0.08	0.0
Compound_920	Cc1ccc2c3c1c1nc4c(n1c(=O)c3ccc2)cccc4	0.08	0.0
Compound_921	CC(C(Br)(Br)C)Br	0.99	1.0
Compound_922	CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CC)cc2n1cccc2	0.08	0.0
Compound_923	CCCC[Sn](OC(=O)C=CC(=O)OCC(CCCC)CC)(OC(=O)C=CC(=O)OCC(CCCC)CC)OC(=O)C=CC(=O)OCC(CCCC)CC	0.95	1.0
Compound_924	C=CCCCCCCCCCC=O	0.98	1.0
Compound_925	CCCCC(COC(=O)CC(C(=O)O)(CC(=O)O)O)CC	0.23	0.0
Compound_926	CCCCCCCCCCCC[S+](C)C	0.93	1.0
Compound_927	Nc1ccc(cc1)C1(C)CC(c2c1ccc(c2)N)(C)C	0.9	1.0
Compound_928	CCCCCCCCC(C(S(=O)(=O)[O-])CCCCCCCC(=O)OCCOCC)O	0.56	1.0
Compound_929	COC(=O)c1ccc(cc1N=NC(c1nc(=O)[nH]c(=O)[nH]1)C(=O)Nc1ccccc1OC)C(=O)OC	0.11	0.0
Compound_930	Cc1ccc(cc1)Nc1cc(C(=O)O)c(cc1C(=O)O)Nc1ccccc1	0.08	0.0
Compound_931	COc1cc(N=Nc2ccc(c3c2cc(cc3)S(=O)(=O)O)N=Nc2cccc(c2)S(=O)(=O)O)c2c(c1[N+]#N)ccc(c2)S(=O)(=O)O	0.97	1.0
Compound_932	COc1cc(ccc1N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.79	1.0
Compound_933	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-]	0.95	1.0
Compound_934	[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1c(Cl)c(C)cc(c1S(=O)(=O)[O-])Cl	0.9	1.0
Compound_935	CC(OOC1(C)OOC(C1)(C)OOC(C)(C)C)(C)C	0.44	0.0
Compound_936	Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)C(c1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2)c1ccccc1	0.19	0.0
Compound_937	Cc1cc(N=Nc2c(O)ccc3c2cccc3)c(cc1C(c1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2)c1ccccc1)C	0.53	1.0
Compound_938	O=C1C(=Cc2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])Sc2c1cccc2	0.89	1.0
Compound_939	CC(c1cc(C(C)C)c(c2c1CCCC2)O)C	0.85	1.0
Compound_940	CCCCCC=CCC=CCCCCCCCC(=O)N(CCS(=O)(=O)[O-])C	0.45	0.0
Compound_941	COC(=O)c1ccc(cc1)OC(C(=O)C(C)(C)C)C(=O)Nc1cc(ccc1Cl)NC(=O)CCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.12	0.0
Compound_942	NN1CCCC1	0.26	0.0
Compound_943	COc1ccc(cc1)CCC(NCC(c1ccc(c(c1)S(=O)C)O)O)C	0.06	0.0
Compound_944	O=S(=O)(c1ccccc1)Oc1cc2ccc(cc2cc1OS(=O)(=O)c1ccccc1)S(=O)(=O)[O-]	0.87	1.0
Compound_945	COC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(SC1)C(C2=O)NC(=O)COc1ccccc1	0.02	0.0
Compound_946	C[N+](=C1OCCC1(c1ccccc1)c1ccccc1)C	0.24	0.0
Compound_947	CSc1ncc(cn1)OCC#CI	0.44	0.0
Compound_948	BrCC(COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Br	0.94	1.0
Compound_949	CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CC	0.96	1.0
Compound_950	CCCCCCCCCCCCCCCC[Si](Cl)(Cl)C	1.0	1.0
Compound_951	Cc1ccc(cc1)c1cc(cc([n+]1N(c1ccccc1)C)C)c1ccc(cc1)C	0.91	1.0
Compound_952	Nc1ccc2c(c1)nc(s2)C	0.87	1.0
Compound_953	BrCC(C(=O)Nc1ccc(c(c1)N=Nc1c(O)c2cc(ccc2cc1S(=O)(=O)O)NC(=O)C(CBr)Br)S(=O)(=O)O)Br	0.96	1.0
Compound_954	CCCCC=COC(=O)C	0.95	1.0
Compound_955	CCC(=O)C(=NO)C	0.41	0.0
Compound_956	COC(CCOOC(=O)C(=O)OOCCC(OC)C)C	0.81	1.0
Compound_957	Clc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)O)C(F)(F)F	0.14	0.0
Compound_958	CCOC(=O)C(C1CCCC(=O)C1)(C(=O)OCC)C	0.79	1.0
Compound_959	CCOC(=O)N1CCC(CC1)N(c1ccc(cc1)Cl)C(=O)Cc1ccccc1	0.33	0.0
Compound_960	CCOC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1	0.01	0.0
Compound_961	CCCCCCCCCC(S(=O)(=O)O)CCCCCCCC(=O)OC	0.31	0.0
Compound_962	CCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCCC(=O)[O-]	0.28	0.0
Compound_963	OC(=O)CN1C(=S)SC(=CC=C2SCCN2C)C1=O	0.04	0.0
Compound_964	Clc1cc(N=Nc2cc(c(c3c2cccc3)N)S(=O)(=O)[O-])c(cc1C)S(=O)(=O)[O-]	0.99	1.0
Compound_965	CCCCCCCCCc1c(ccc(c1CCCCCCCCC)O)Cc1ccc(c(c1CCCCCCCCC)CCCCCCCCC)O	0.57	1.0
Compound_966	O=C1C=CC(=O)N1c1ccc2c3c1ccc1c3c(cc2)ccc1	0.22	0.0
Compound_967	CC1C(C)CCCC1N	0.07	0.0
Compound_968	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-]	0.98	1.0
Compound_969	OCCCOCCCOP(=O)OCCCOCCCO	0.76	1.0
Compound_970	CC[n+]1c(C=CC=c2n(CCC(S(=O)(=O)[O-])C)c3c(n2CC)cc(c(c3)Cl)Cl)oc2c1cccc2	0.41	0.0
Compound_971	CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)C	0.31	0.0
Compound_972	CCCC(=CCCCC)COC(=O)C	0.93	1.0
Compound_973	CC1COn2c1nc1ccccc1c2=O	0.01	0.0
Compound_974	Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)[O-])NC(=O)c1ccccc1)c(O)cc(c2)S(=O)(=O)[O-]	0.98	1.0
Compound_975	CCCCCCCCCCCCC=CC=COP(=O)(O)O	0.88	1.0
Compound_976	BrC(=C)C(=O)Nc1c(C)c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)[O-])c(c(c1C)S(=O)(=O)[O-])C	0.83	1.0
Compound_977	Oc1cc[nH]n1	0.19	0.0
Compound_978	COc1ccc(cc1)N=Nc1ccc(nc1N)N	0.1	0.0
Compound_979	[O-]S(=O)(=O)CNc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.98	1.0
Compound_980	COc1ccc2c(c1)cc([nH]2)C(=O)OC	0.68	1.0
Compound_981	OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)Br	0.35	0.0
Compound_982	CC(=O)OCC(=O)C1(O)CCC2C1(C)CC1OC31C2CC(C1=CC(=O)C(=CC31C)Br)F	0.69	1.0
Compound_983	CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC=C1C2CC(C2=CC(=O)C(=CC12C)Br)F	0.53	1.0
Compound_984	CCO[Si](OCC)(OCC)CCCNC(=O)c1ccc(cc1)N(=O)=O	0.35	0.0
Compound_985	O=CC1(C)CCC2=C(C1)C(C)(C)CCC2	0.91	1.0
Compound_986	CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(OCCN)O	0.18	0.0
Compound_987	OCC1CC[NH2+]CC1	0.05	0.0
Compound_988	COc1cc(O)c(c(c1)S(=O)(=O)[O-])C(=O)c1ccc(c(c1O)S(=O)(=O)[O-])OC	0.81	1.0
Compound_989	CCCCCCCCCc1ccccc1OP(=O)(Oc1ccccc1CCCCCCCCC)Oc1ccccc1	0.96	1.0
Compound_990	Cl[Si](CCC12CC3CC(C2)CC(C1)C3)(Cl)Cl	0.99	1.0
Compound_991	ClCC[Si](OCCOC)(OCCOC)OCCOC	0.93	1.0
Compound_992	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC	0.89	1.0
Compound_993	CC1COC(OC1(C)c1ccccc1)C	0.81	1.0
Compound_994	CCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCCCOC(=O)C	0.87	1.0
Compound_995	Clc1ccc(c(c1)Cl)C1(OCC(O1)COS(=O)(=O)C)Cn1cncn1	0.64	1.0
Compound_996	Clc1ccc(cc1)N1N=C(C(C1=O)N=Nc1ccc(cc1C(F)(F)F)Cl)C	0.05	0.0
Compound_997	CCCCCCCCC(=O)OCCC(CC(C)(C)C)C	0.83	1.0
Compound_998	CC(C=CC1C(C)CC(=CC1C)C)O	0.1	0.0
Compound_999	CCCCCCCCCCOC(CCCCCCCCC)O	0.98	1.0
Compound_1000	O=C(C(O)C)OC1CC2C(C1(C)CC2)(C)C	0.25	0.0