Index	SMILES	Probability	Label
Compound_1	O=C(c1ccccc1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)Nc1ccc(cc1)N=Nc1c(O)c2c(NC(=O)c3ccccc3)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_2	O=C(c1cc(ccc1O)NS(=O)(=O)c1ccccc1)C=Cc1ccc(cc1)OCCN1CCOCC1	0.3	0.0
Compound_3	Clc1ccc(cc1)C(CCc1cc(Cl)ccc1O)O	0.44	0.0
Compound_4	[O-]C(=O)CCC(=O)OC(C1(CCC2C1C1CCC2C1)C(OC(=O)CCC(=O)O)OC(=O)CCC(=O)[O-])OC(=O)CCC(=O)[O-]	0.21	0.0
Compound_5	[NH3+]CC=Cc1ccccc1	0.11	0.0
Compound_6	N#Cc1ccc(cc1)OC(=Nc1ccc(cc1)C#N)c1ccccc1	0.54	1.0
Compound_7	C=CCCC(C=CC1C(=CCCC1(C)C)C)O	0.08	0.0
Compound_8	CCCCCCC(=O)CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2(C)OC(=O)CC(=O)CCCCCC)C)C1)C	0.46	0.0
Compound_9	CCCCCCC(C(=O)NCCNCCO)(C)C	0.17	0.0
Compound_10	CCN(C(=O)c1ccccc1)c1ccc(cc1)[N+]#N	0.79	1.0
Compound_11	CC(COCC(C(=O)c1ccccc1O)C)O	0.75	1.0
Compound_12	CCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)C)CCS(=O)(=O)[O-]	0.64	1.0
Compound_13	CCSc1cc(C(=O)O)c(cc1N)OC	0.43	0.0
Compound_14	CCC(=NOC(=O)NCC1(C)CC(NC(=O)ON=C(CC)C)CC(C1)(C)C)C	0.23	0.0
Compound_15	OCCOC(=O)CCC1(OCCO1)Cc1ccccc1	0.74	1.0
Compound_16	COC(=O)CCC1(OCCO1)Cc1ccccc1	0.85	1.0
Compound_17	N#CC1CCC=C(C1)CCC=C(C)C	0.89	1.0
Compound_18	Cc1cc(ccc1N=Nc1ccc(cc1)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)c1ccc(cc1)N(=O)=O	0.98	1.0
Compound_19	CCN1CCCC1CNS(=O)(=O)c1cc(Cl)c(cc1OC)N	0.02	0.0
Compound_20	NCCCN(CCCN)CCCN(C)C	0.14	0.0
Compound_21	CCC=C(C1OCC(O1)C)C	0.5	0.0
Compound_22	Cc1ccc(cc1)C1(NC(=O)NC1=O)c1ccc(cc1)O	0.11	0.0
Compound_23	OCC(CN(C(=O)c1c(I)c(NC(=O)CCSCCC(=O)Nc2c(I)c(C(=O)N(CC(CO)O)C)c(c(c2I)C(=O)N(CC(CO)O)C)I)c(c(c1I)C(=O)N(CC(CO)O)C)I)C)O	0.05	0.0
Compound_24	COc1cc(N=Nc2ccc(c3c2cc(cc3)S(=O)(=O)[O-])N=Nc2cccc(c2)S(=O)(=O)[O-])c2c(c1N=Nc1c(O)c3ccc(c(c3cc1S(=O)(=O)[O-])N=Nc1cccc(c1)S(=O)(=O)[O-])N)ccc(c2)S(=O)(=O)[O-]	0.98	1.0
Compound_25	CCCCCCCCCCCCCCCCOC(=O)C=CCCCCCCCCCCCCC	0.94	1.0
Compound_26	CCCCC(CSP(=O)(OCC(C)C)S)CC	0.85	1.0
Compound_27	O=C(c1cc(ccc1O)NC(=O)C)C=Cc1ccc(cc1)OCCN1CCOCC1	0.02	0.0
Compound_28	CC(=O)Nc1ccc(c(c1)C(=O)C=Cc1ccc(cc1)C(=O)O)O	0.8	1.0
Compound_29	CCCCc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1C)Cl	0.6	1.0
Compound_30	CCCCCCCCCCCCCCCCN(C(=O)C(C(C(C(CO)O)O)O)O)CCCN	0.05	0.0
Compound_31	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O	0.68	1.0
Compound_32	NS(=O)(=O)c1cccc(c1)Nc1nnns1	0.44	0.0
Compound_33	CCOP(=S)(OCP(=O)(OC)OC)CC	0.88	1.0
Compound_34	[O-]S(=O)(=O)c1nc(nc(n1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.63	1.0
Compound_35	CCCCC=CCCCC(=O)O	0.55	1.0
Compound_36	OC(C(Cl)(Cl)Cl)c1ccc(c(c1)C(=O)O)O	0.1	0.0
Compound_37	CCCOCCc1noc(n1)c1cc(ccc1N=Nc1c(NCCCC)nc(c(c1C)C#N)NCCCC)N(=O)=O	0.04	0.0
Compound_38	CCCCCCCCCCCC1=NCCN1CCOCC(=O)[O-]	0.06	0.0
Compound_39	CCC=CCCC(OC(=O)C)CC	0.88	1.0
Compound_40	C1=CCC2(CC1)COC(OC2)C1CC2CC1C=C2	0.69	1.0
Compound_41	CN1CCC23C4C1Cc1c2c(OC3C(CC4)(O)S(=O)(=O)[O-])c(cc1)O	0.11	0.0
Compound_42	Cc1cc(ccc1N=Nc1ccc(cc1)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])NCS(=O)(=O)[O-]	0.99	1.0
Compound_43	O=CC1=C(C)C(CCC1)C	0.77	1.0
Compound_44	CCCCCCC(CSSCC(CCCCCC)Cl)Cl	0.98	1.0
Compound_45	OC(C(F)(F)F)c1ccc(cc1)N1CCOCC1	0.06	0.0
Compound_46	CC(CCCC(=CCOC(=O)C)C)C	0.74	1.0
Compound_47	CCCCCCCCC=CCCCCCCCC(=O)N(CCNCCNCCO)CCO	0.32	0.0
Compound_48	CC1=NN(C(=O)C1N=Nc1cc(ccc1O)S(=O)(=O)Nc1ccccc1C(=O)[O-])c1ccccc1	0.27	0.0
Compound_49	COC(=O)CCC(C1CCC2C1(C)C(=O)CC1C2C(OC(=O)C)CC2C1(C)CCC(C2)O)C	0.16	0.0
Compound_50	OC(COc1ccccc1)CNc1ccc(cc1)Cc1ccc(cc1)N	0.04	0.0
Compound_51	CCCCCCCCC1OCC(O1)C	0.96	1.0
Compound_52	N#[N+]c1c(Cl)cc(cc1Cl)N(=O)=O	0.95	1.0
Compound_53	CN1CCCC(C1)c1ccccn1	0.06	0.0
Compound_54	Cc1ccc(cc1)C1CCCCN1	0.23	0.0
Compound_55	CC1CCCNC1c1ccccc1	0.03	0.0
Compound_56	CN1CCCCC1C1CCCCC1	0.07	0.0
Compound_57	CN1CCCC(C1)Cc1ccccc1	0.08	0.0
Compound_58	O=C1CC(C)C2(C(=C1)C=C(CC2)C(C)C)C	0.85	1.0
Compound_59	CC1COC2(C1)CCCCC2C	0.67	1.0
Compound_60	CCC(CCC1CCC(C1(C)C)C)C=O	0.77	1.0
Compound_61	CCC(C=CC1=C(C)CCCC1(C)C)O	0.14	0.0
Compound_62	COc1ccc(c(c1)O)C=C(C)C	0.42	0.0
Compound_63	CC([N+](C)(C)C)(c1ccccc1)C	0.25	0.0
Compound_64	N#CCC(=O)OCCC1CCCCCC1CC	0.92	1.0
Compound_65	BrCCOC(=O)C1(CC2CC1CC2)c1ccccc1	0.8	1.0
Compound_66	OC(=O)C1(CC2CC1CC2)c1ccccc1	0.03	0.0
Compound_67	CCOC(=O)C1(CC2CC1CC2)c1ccccc1	0.93	1.0
Compound_68	CC(CC(c1ccc(cc1)C(C)C)(C)C)O	0.7	1.0
Compound_69	CCC(C(Cc1ccccc1)(C)C)O	0.64	1.0
Compound_70	CCCC[Sn](OC(=O)c1ccc(cc1)C(C)(C)C)(CCCC)CCCC	0.95	1.0
Compound_71	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)O)N=NC2C(=O)N(N=C2C(=O)O)c2ccc(cc2)S(=O)(=O)O)nc(n1)Oc1cccc(c1)C(C)(C)C	0.86	1.0
Compound_72	Clc1nc(Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)[O-])C)S(=O)(=O)[O-])nc(n1)Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.64	1.0
Compound_73	CCCCCCCCOC(=O)C(C(=O)CCl)Cl	0.93	1.0
Compound_74	CCC(=CCC1C2CCC(C1(C)C)C2)C=O	0.9	1.0
Compound_75	CCCCCCCCCCCCCCC=CC=CNC(=O)Nc1ccc(c(c1)NC(=O)NC=CC=CCCCCCCCCCCCCCC)C	0.07	0.0
Compound_76	O=C=NCc1cccc(c1)NC(=O)OCCOC(=O)Nc1cccc(c1)CN=C=O	0.05	0.0
Compound_77	CC(c1ccc(cc1)N1CCNCC1)(C)C	0.02	0.0
Compound_78	Oc1ccc(cc1)N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_79	COc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])Nc1nc(F)nc(n1)N(c1ccccc1)CC	0.89	1.0
Compound_80	C[Si]1(C)OCCOCCOCCOCCO1	0.76	1.0
Compound_81	CCC(c1cc(ccc1OCCCC(=O)Nc1cccc(c1)C(=O)CC(=O)Nc1cc(OC)c(cc1OC)Cl)C(CC)(C)C)(C)C	0.21	0.0
Compound_82	O=C(c1ccc(c(c1)N(=O)=O)C)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.97	1.0
Compound_83	O=C(c1ccc(c(c1)N)C)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_84	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1cc(C)c(c(c1Cc1c(cc(c(c1O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)C)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O	0.9	1.0
Compound_85	CCOc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1OC)S(=O)(=O)NCCNS(=O)(=O)c1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(cc1)OCC)OC	0.25	0.0
Compound_86	CCCCCCOC(=O)CCCC(c1cc(O)c(cc1O)C(CCCC(=O)OCCCCCC)(C)C)(C)C	0.9	1.0
Compound_87	CC(C(c1ccccc1)(c1ccccc1)C(=O)O)C[NH+]1CCOCC1	0.0	0.0
Compound_88	CN(C=Nc1c(C)cc(nc1C)C)C	0.16	0.0
Compound_89	Oc1ccc(c(c1C1CC2C(C1)C1CC2CC1)C1CC2C(C1)C1CC2CC1)O	0.99	1.0
Compound_90	COc1ccc2c(c1)c1cc3C(C)N(CCc3c(c1[nH]2)C)Cc1ccccc1	0.04	0.0
Compound_91	O=C(CC1C2CCC(C1(C)C)C2)CCC(=O)C	0.85	1.0
Compound_92	CC(C1CCC(CC1)CC(C1OCCO1)C)C	0.7	1.0
Compound_93	CC(COC(=O)CCc1cocc1)C	0.95	1.0
Compound_94	CCN(c1ccc(c(c1)C)N=Nc1n[nH]c(c1)c1ccccc1)CC	0.06	0.0
Compound_95	CC(=O)OCC(C1(O)CCC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)C)O	0.1	0.0
Compound_96	CC(Sc1nccnc1C)C	0.91	1.0
Compound_97	CC(C(=O)OCCCCCCCC)Oc1cc(Cl)c(cc1Cl)Cl	0.93	1.0
Compound_98	CC(=CCOC(=O)C(=C)C)CCC=C(C)C	0.87	1.0
Compound_99	COC(=O)C=C(OC)CCl	0.89	1.0
Compound_100	N#[N+]c1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.99	1.0
Compound_101	OCCN1CCN(CC1)CC(CS(=O)(=O)O)O	0.04	0.0
Compound_102	O=C1N(N=C(C1N=Nc1ccc(cc1S(=O)(=O)O)NC(=O)c1cc(Cl)nnc1Cl)C(=O)O)c1ccc(cc1)S(=O)(=O)O	0.72	1.0
Compound_103	CC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1S(=O)(=O)O)ccc(c2)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O	0.77	1.0
Compound_104	CCCCCCCC1N(CCOCCC(=O)OC)C=CN1CCC(=O)OC	0.03	0.0
Compound_105	CCCCCCCC1N(CCO)C=CN1CCC(=O)[O-]	0.01	0.0
Compound_106	CCCCCCCCCCCCCCCCCCOCC(OC(=O)C)CO	0.8	1.0
Compound_107	Oc1ccc2c(c1)c1cc3c(c(c1n2C)C)cc[n+](c3C)C	0.75	1.0
Compound_108	CCCCCCCCCCCCCC1=NC(CO1)(C)CO	0.17	0.0
Compound_109	OCC1(C)COC(=N1)CCCCCCCCCCCCCCC(C)C	0.15	0.0
Compound_110	NCCN1CCN(CC1)c1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2ccc(cc2)c2nc3c(s2)cc(cc3)C)S(=O)(=O)O)nc(n1)N1CCN(CC1)CCN	0.61	1.0
Compound_111	CCN(c1ccc(cc1)C(=C1C=CC(=[N+](Cc2ccccc2S(=O)(=O)[O-])CC)C=C1)c1ccccc1)Cc1ccccc1S(=O)(=O)[O-]	0.59	1.0
Compound_112	CCCCCCCCCCCCCCCCCCCCCC1=NC(CO1)(CC)CO	0.24	0.0
Compound_113	CCCCCCCCCCCCCCCC=CC1=NCCN1CCN1CCN=C1C=CCCCCCCCCCCCCCCC	0.08	0.0
Compound_114	CCCCC(CNc1ccc2c(c1N=Nc1ccc(c(c1)C)N=Nc1ccccc1C)cccc2)CC	0.06	0.0
Compound_115	CCOC(=O)C(Cc1ccc2c(c1)OCO2)C=O	0.75	1.0
Compound_116	CCCCCCCCCOC(=O)c1ccccc1N=Nc1c(O)[nH]c(=O)c(c1C)[n+]1ccccc1	0.02	0.0
Compound_117	CC(OC(=O)C)COC1CCCCC1	0.89	1.0
Compound_118	CC(C(Cc1ccccc1)(C)C)OC(=O)C	0.93	1.0
Compound_119	CC(C1CCC2C(C1)CCCC2)O	0.88	1.0
Compound_120	CC(=O)C(=CC1CC2CC1CC2)C	0.76	1.0
Compound_121	O=C(C(C(=O)C)N=Nc1cc(ccc1Cl)C(F)(F)F)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.07	0.0
Compound_122	CCCCCC(COC=O)O	0.91	1.0
Compound_123	OCCN1CC[NH+](C1CCCCCC)CCC(=O)[O-]	0.02	0.0
Compound_124	CC1CC=CCCCCCCCCCCC(=O)C1	0.98	1.0
Compound_125	CCCCC(CNc1ccc2c(c1N=Nc1ccc(cc1C)N=Nc1cccc(c1)C)cccc2)CC	0.06	0.0
Compound_126	COc1cc(N=Nc2ccc(cc2S(=O)(=O)O)Cl)c2c(c1N=Nc1c(O)c3ccc(cc3cc1S(=O)(=O)O)Nc1ccccc1)ccc(c2)S(=O)(=O)O	0.97	1.0
Compound_127	COC(=O)CC[N+](c1ccccc1)(CCC(=O)OC)C	0.06	0.0
Compound_128	O=C1NCCC(C1)(O)c1ccc(cc1)Cl	0.06	0.0
Compound_129	N#CC(c1c(F)cccc1Cl)C(=O)C	0.82	1.0
Compound_130	CC(=O)C(c1c(F)cccc1Cl)C(=O)O	0.62	1.0
Compound_131	N#CC(c1ccccc1F)C(=O)C	0.81	1.0
Compound_132	Clc1nc(nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc(cc1S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)Nc1cccc(c1)S(=O)(=O)[O-]	0.96	1.0
Compound_133	CCCCCCCCCCCCCCCCCC(=O)OC(CC(CC(C)C)C)CC(C)C	0.86	1.0
Compound_134	C[S+]=c1ssc(c1CC(C)(C)C)C(C)(C)C	0.71	1.0
Compound_135	CCCC(=O)OC1(CCC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F)C(=O)CO	0.43	0.0
Compound_136	N#CCC(CCCC(O)(C)C)C	0.42	0.0
Compound_137	CCCCCCCCCC=CCC(C(=O)OCCN)CC(=O)[O-]	0.62	1.0
Compound_138	Oc1ccc(cc1Cc1ccccc1)c1ccccc1Cc1ccccc1	0.95	1.0
Compound_139	Oc1ccc(c(c1)Cc1ccccc1)c1ccccc1	0.92	1.0
Compound_140	CCCCC(=O)OC1CCCC=CCC1	0.99	1.0
Compound_141	CCCCCCCCCCCCOCCN(c1ccc(cc1)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CC	0.73	1.0
Compound_142	OC(=O)c1cc2ccccc2c(c1O)N=Nc1cccc(c1Cl)Cl	0.23	0.0
Compound_143	COc1ccc(cc1S(=O)(=O)CCOS(=O)(=O)[O-])N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)[O-])C	0.82	1.0
Compound_144	N#CCCNCCC(CC(CN)(C)C)C	0.12	0.0
Compound_145	OC1CCc2c(C1)ccc(c2)C(C)(C)C	0.3	0.0
Compound_146	N#CC=CC1C(C)CCC2C1C2(C)C	0.95	1.0
Compound_147	CC1CC2C(CC1C=CC#N)C2(C)C	0.97	1.0
Compound_148	O=CC1C(C)CCC2C1C2(C)C	0.7	1.0
Compound_149	Clc1nc(Nc2ccc(cc2S(=O)(=O)[O-])Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)[O-])c(c(n1)Cl)Cl	0.96	1.0
Compound_150	[O-]S(=O)(=O)c1cc2cc(cc(c2c(c1N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])O)NC(=O)c1cccc(c1)Nc1nc(F)nc(c1Cl)F)S(=O)(=O)[O-]	0.91	1.0
Compound_151	Fc1nc(Nc2cc(cc(c2C)Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.95	1.0
Compound_152	NCc1ccc(cc1)[Si](C=C)(C)C	0.46	0.0
Compound_153	N#[N+]c1cc(OC)c(cc1N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)C	0.89	1.0
Compound_154	CCCCCCCCCCOC(=O)C(CC(CC(=O)OCCCCCCCC)(C)C)C	0.73	1.0
Compound_155	NCCC(CC(CNCCC#N)C)(C)C	0.1	0.0
Compound_156	COc1cc(N)c(cc1C(=O)NCC1CCCN1Cc1ccccc1)S(=O)(=O)CC	0.02	0.0
Compound_157	OCCCCCCOC=O	0.88	1.0
Compound_158	C=CC(=O)OCCCCCOC(=O)C(Br)C	0.97	1.0
Compound_159	COc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1cccc2	0.97	1.0
Compound_160	CCCCOC(=O)C(OOCC)CCCC	0.48	0.0
Compound_161	CCOC(=O)C(CC1CCC2CC1C2(C)C)C#N	0.86	1.0
Compound_162	OC(=O)C=Cc1cccc(n1)C(c1ccc(cc1)C)(CCN1CCCC1)O	0.02	0.0
Compound_163	CCCCCCCCC=CCCCCCCCCOCCOCCOS(=O)(=O)[O-]	0.93	1.0
Compound_164	CCCCCCCCC(S(=O)(=O)[O-])C(CCCCCCCCOCCOCCOS(=O)(=O)[O-])O	0.51	1.0
Compound_165	O=C1CCC(N1)C(=O)Oc1ccccc1C(=O)O	0.02	0.0
Compound_166	COc1ccc2c(c1O)C13CC=CC=C3C(C2)N(CC1)C	0.04	0.0
Compound_167	CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)O	0.47	0.0
Compound_168	Oc1cc(O)cc(c1)C(=O)C[NH+](C(C)C)Cc1ccccc1	0.06	0.0
Compound_169	OC(C(C)C)CCc1ccccc1	0.37	0.0
Compound_170	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)ccc(c2)S(=O)(=O)N)CC	0.35	0.0
Compound_171	O=C(NC(C(=O)Nc1ccc(cc1)N(=O)=O)Cc1ccccc1)CNC(=O)CNC(=O)CCC(=O)O	0.03	0.0
Compound_172	O=N(=O)c1cc(N=Nc2ccc3c(c2O)c(Cl)ccc3Cl)c(c(c1)S(=O)(=O)[O-])O	0.99	1.0
Compound_173	CCCCCCCCCCCCCCCCCCCCOC(=O)C=CCCCCCCCCCCCCC	0.94	1.0
Compound_174	CCCCCCCCCCCCCCCC=CCC(C(=O)OCC1CCCCC1)CC(=O)[O-]	0.65	1.0
Compound_175	OCCCC(=O)N(CC1(CCC2C1C1CCC2C1)CN(C(=O)CCCO)C)C	0.05	0.0
Compound_176	C[NH+](CCOc1c(ccc(c1Cl)C)C(C)C)C	0.15	0.0
Compound_177	CC(=O)CC(=O)OCC1CC2CC1C1C2CCC1	0.82	1.0
Compound_178	OC(CN(c1cccc(c1)F)C)CNC(=O)c1ccccc1	0.03	0.0
Compound_179	O=C(C1(Br)CCCCC1(Br)C(=O)OCC1OC1)OCC1OC1	0.82	1.0
Compound_180	Clc1cccc(c1NC1=NCCN1C1CCCCO1)Cl	0.02	0.0
Compound_181	CCOc1ccc2c(c1)sc(n2)NC(=O)CSC(=O)C	0.47	0.0
Compound_182	COC(=O)C1CN(CC)c2c(C1=O)cnc(n2)OC	0.03	0.0
Compound_183	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(OC)nc(n2)NCCS(=O)(=O)O)nc(n1)OC)CCO	0.15	0.0
Compound_184	OCC(N(C(O)(C)C)C)C	0.1	0.0
Compound_185	CCCCCCCCCCCCCCCCN(CC(O)C)C	0.62	1.0
Compound_186	Cc1cccc(c1)OCCCS(=O)(=O)[O-]	0.7	1.0
Compound_187	COC(=O)OC(c1ccco1)C(=O)OC	0.2	0.0
Compound_188	N#N=NS(=O)(=O)c1cccc(c1)C(=O)NCCNCCC[Si](OC)(OC)OC	0.05	0.0
Compound_189	CCCCCCCCC=CCCCCCCCC(=O)NC	0.69	1.0
Compound_190	Nc1cc(N2N=C(CC2=O)C(=O)O)c(c(c1)S(=O)(=O)O)C	0.18	0.0
Compound_191	O=C1CCC(=O)C21C=CC1=C3c4c(C1=C2)cccc4C=CC3	0.95	1.0
Compound_192	CC(=O)C1=CC2CC1CC2	0.83	1.0
Compound_193	Fc1nc(Nc2ccc(cc2)N=Nc2ccc(cc2)N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.98	1.0
Compound_194	Fc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2cc3c(cc2S(=O)(=O)[O-])cc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.96	1.0
Compound_195	Clc1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)Nc1ccc(c(c1)N=NC1C(=O)N(N=C1C(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.62	1.0
Compound_196	CCCCCCCCCCCCCCCC=CCC(C(=O)OCCCCCCCCCCCCCC)CC(=O)[O-]	0.59	1.0
Compound_197	CCCCCCCCCCCCCCCCOC(=O)C(CC(=O)[O-])CC=CCCCCCCCCCCCCCCC	0.59	1.0
Compound_198	C1CCC(CC1)N=Cc1c[nH]c2c1cccc2	0.06	0.0
Compound_199	Oc1ccc(c(c1)Nc1ccccc1C)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.93	1.0
Compound_200	CCCCCCCCCC=CCC(C1=NC(CO1)(CO)CO)CC1=NC(CO1)(CO)CO	0.05	0.0
Compound_201	CCOC(=O)C(c1cccs1)(C1CCCCC1)O	0.47	0.0
Compound_202	OCCC(Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1)C	0.22	0.0
Compound_203	COCCNc1nc(NCCOC)c(c(c1N=Nc1cc(C)c(cc1C)N=Nc1ccc(cc1)C(=O)NCCCOCCOc1ccccc1)C)C#N	0.01	0.0
Compound_204	COc1cc2c3c4c1c1c(OC)cc5c6c1c(c4ccc3c(c1c2cc(Br)cc1)OS(=O)(=O)[O-])ccc6c(c1c5cc(Br)cc1)OS(=O)(=O)[O-]	0.97	1.0
Compound_205	CC(c1cc2c3ccccc3Cc3c2c2c1[nH]c1c4Cc5cccc(c5Cc4ccc1c2cc3)NC(=O)c1cccc(c1)S(=O)(=O)C)C	0.73	1.0
Compound_206	O=C1CCC(O1)(C)CCc1ccccc1	0.77	1.0
Compound_207	CCCCC=C(C(=O)OCC)CCC	0.92	1.0
Compound_208	O=C1c2ccccc2C(=O)c2c1c(N)c(cc2Nc1c(C)cccc1C)S(=O)(=O)[O-]	0.95	1.0
Compound_209	CCCCOC(=O)c1noc(c1)C	0.62	1.0
Compound_210	OC(COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)(C)C)COc1cc(OCC(COc2ccc(cc2)C(c2ccc(cc2)OCC2OC2)(C)C)O)cc(c1)OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)(C)C)O	0.59	1.0
Compound_211	CCCCCOC(=O)C(CC)C	0.93	1.0
Compound_212	COC(=O)c1ccccc1N=CC1CCC=C(C1)CCCC(O)(C)C	0.06	0.0
Compound_213	ClC1CC(OC1=O)c1ccccc1	0.96	1.0
Compound_214	NC1CCCCC1Cc1ccccc1	0.09	0.0
Compound_215	C[Si](c1ccccc1)(O[Si](O[Si](C)(C)C)(C)C)C	0.67	1.0
Compound_216	CCCCCCCCCCCCOC(n1[nH]c(=S)sc1=S)CCC	0.34	0.0
Compound_217	CCCCCCCCCCCC(=O)OCC(C(C(C(CO)O)O)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	0.43	0.0
Compound_218	CCCCCCCC[Sn]1(SCC(=O)OCCOC(=O)CS[Sn]2(CCCCCCCC)SCC(=O)OCCOC(=O)CS2)SCC(=O)OCCOC(=O)CS1	0.96	1.0
Compound_219	CCCCCCCCCN(C(=S)[S-])CCCCCCCCC	0.98	1.0
Compound_220	CCCCCCC(C1CCCC1=O)CC(=O)OCC	0.87	1.0
Compound_221	CCCCCCCCC=CCCCCCCCC(=O)NCC[N+](CC(O)C)(CCO)C	0.02	0.0
Compound_222	OCCOc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(OCCO)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1	0.76	1.0
Compound_223	CC(C(=O)OCC=C)CC	0.96	1.0
Compound_224	CCCCCCCCOC(=O)CCC(CCCC)CC	0.91	1.0
Compound_225	COc1ccc2c3c1OC1C43CCN(C(C2)C4CCC1(O)S(=O)(=O)[O-])C	0.09	0.0
Compound_226	CC(C1CCCCC1)CC(C(C)C)O	0.44	0.0
Compound_227	Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])Nc1ccc(c(c1)NC(=O)C)N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-]	0.95	1.0
Compound_228	Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.96	1.0
Compound_229	CCOC(=O)C(CCc1ccco1)S	0.62	1.0
Compound_230	COC(=O)C(=NO)c1csc(n1)N	0.09	0.0
Compound_231	CC(=O)OC1=CC(CCC1C)C(C)C	0.32	0.0
Compound_232	CC(=O)OCC1C2CCC(C1(C)C)C2	0.56	1.0
Compound_233	CC(=O)OC1CC2C(CC1C)C2(C)C	0.63	1.0
Compound_234	CCC(=CCC1C2CCC(C1(C)C)C2)CO	0.09	0.0
Compound_235	CCCCCC1CCCC21OCCO2	0.93	1.0
Compound_236	CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccccc1)c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.94	1.0
Compound_237	C=CC(c1ccc(cc1)Cl)(c1ccc(cc1)c1ccc(cc1)Br)O	0.97	1.0
Compound_238	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])(CO)CO	0.6	1.0
Compound_239	CCCCCCCCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CCN	0.07	0.0
Compound_240	CC[N+](C(COC(=O)C(=C)C)C)(Cc1ccccc1)CC	0.18	0.0
Compound_241	O=C1CC(=NN1c1ccccc1Cl)C(=O)O	0.02	0.0
Compound_242	CCCCCCCCC(NC(=O)C=C)C	0.61	1.0
Compound_243	Clc1ccc(c(c1)N=NC1C(=NN(C1=O)c1cc(ccc1Cl)S(=O)(=O)[O-])C)Oc1ccccc1Cl	0.74	1.0
Compound_244	N=C1C=CC(=C(c2ccc(cc2)Nc2ccccc2)c2ccc(cc2)Nc2ccccc2)C=C1	0.92	1.0
Compound_245	CC(C1(C)OCCO1)OC(=O)C	0.45	0.0
Compound_246	Fc1cccc(c1)c1nnc(o1)c1ccc2c(c1)cccc2	0.65	1.0
Compound_247	Fc1ccccc1c1nnc(o1)c1ccc2c(c1)cccc2	0.64	1.0
Compound_248	Fc1ccc(c(c1)F)C(=O)Cl	0.8	1.0
Compound_249	CCO[Si](OCC)(OCC)CCCN1CC(CC1=O)C(=O)OC	0.61	1.0
Compound_250	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O	0.97	1.0
Compound_251	O=C(Nc1cc(ccc1N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(c(c1)NC(=O)C=CC(=O)O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)C=CC(=O)O	0.8	1.0
Compound_252	CC(=Cc1sc2c([n+]1CCCCS(=O)(=O)[O-])ccc(c2)C)C=c1sc2c(n1CCCCS(=O)(=O)[O-])ccc(c2)C	0.47	0.0
Compound_253	Cc1ccc2c(c1)sc([n+]2CCC(S(=O)(=O)[O-])C)C=C(C=c1sc2c(n1CCC(S(=O)(=O)[O-])C)ccc(c2)C)C	0.56	1.0
Compound_254	CCN1CCSC1=CC=c1sc(=C2SC(=S)N(C2=O)CC(=O)O)n(c1=O)CC	0.04	0.0
Compound_255	CCCCCCCCCCCCCCOC(=O)C=C(N)C	0.42	0.0
Compound_256	CCN1C=N[NH+](C1N=Nc1c2ccccc2n(c1c1ccccc1)CC)CC	0.07	0.0
Compound_257	CCC(=O)OCC1CC2CC1CC2	0.97	1.0
Compound_258	CCOC(=O)OC(C1CCCCC1)C	0.95	1.0
Compound_259	CCCCCCCCCCCCCC[N+](CCOC(=O)C(=C)C)(C)C	0.15	0.0
Compound_260	CCCCCCCCCCCCc1ccc(cc1)C[N+](CCOC(=O)C=C)(C)C	0.38	0.0
Compound_261	CC(=C)C(=O)OCC([N+](C)(C)C)C	0.06	0.0
Compound_262	CCN(C(=O)C1CCC(=O)N1C(=O)c1ccc(cc1)F)CC	0.11	0.0
Compound_263	NCc1cccc(c1)CNCC(COc1ccccc1)O	0.02	0.0
Compound_264	[O-]C(=O)C1CC=CCC1(C)C(=O)OCC(COC(=O)C1(C)CC=CCC1C(=O)O)(C)C	0.08	0.0
Compound_265	CCCCCCCCCC(COC(=O)CC)CC	0.92	1.0
Compound_266	Nc1ccc(c2c1C(O)c1ccccc1C2O)N	0.78	1.0
Compound_267	CCC(C(=O)OCCC(CCC=C(C)C)C)CC	0.84	1.0
Compound_268	Nc1cc(N=Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])N(=O)=O)ccc1N=Nc1cccc2c1cccc2S(=O)(=O)[O-]	0.99	1.0
Compound_269	CCOc1ccc(cc1)N(c1ccc(cc1)C1=[N+](CC)c2c3c1cccc3ccc2)C	0.46	0.0
Compound_270	C=CC[N+]1=C(SC(=CC=c2sc3c(n2CC)cccc3)C1=O)C=c1sc(c(n1CCCCS(=O)(=O)[O-])c1ccccc1)c1ccccc1	0.27	0.0
Compound_271	CC=CC(=O)OCC(c1ccccc1)C	0.97	1.0
Compound_272	CCCC(COC(=O)C(=C)C)C	0.95	1.0
Compound_273	CC(=O)Nc1cc(N(=O)=O)c(c2c1C(=O)c1ccccc1C2=O)NC(=O)C	0.76	1.0
Compound_274	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCCCCCCCC	0.35	0.0
Compound_275	CCC(COCC(CO)(CO)CC)CO	0.57	1.0
Compound_276	CCC(COCC(COCC(CO)(CO)CC)(CO)CC)CO	0.3	0.0
Compound_277	CCOC(=O)CNC(=O)CCC(C1CCC2C1(C)C(O)CC1C2C(O)CC2C1(C)CCC(C2)O)C	0.02	0.0
Compound_278	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](CCCNC(=O)CCCCCCCC=CCCCCCCCC)(CC)C	0.04	0.0
Compound_279	CCCCOC(OCC)(OCC)C	0.95	1.0
Compound_280	ClCC(=O)C(C(=O)OC(c1ccccc1)C)C(=O)CCl	0.83	1.0
Compound_281	CCCCOC(=O)c1onc(c1)C	0.7	1.0
Compound_282	CSC(C(=O)C)(SC)C	0.98	1.0
Compound_283	CCOC(=CC(=O)OC)C	0.3	0.0
Compound_284	CC(c1ccccc1)OC(=O)C(C(=O)C)C(=O)C	0.78	1.0
Compound_285	COC1=CCC2C3(C1)CCN(C2Cc1c3c(O)c(cc1)OC)C	0.06	0.0
Compound_286	CCCC(OCc1ccco1)OCc1ccco1	0.87	1.0
Compound_287	CCCCCCCCC=CCCCCCCCC(=O)OCCOCCOc1ccccc1CCCCCCCCC	0.96	1.0
Compound_288	CCCCCCCC=CCCCCCCCCCCCCC1=NCCN1CCNCCN	0.05	0.0
Compound_289	C=CCN1C(=S)OCC1=O	0.8	1.0
Compound_290	Nc1ccc(c(c1)C(=O)O)OS(=O)(=O)C	0.22	0.0
Compound_291	O=c1c2ccccc2c2c3c1c(ccc3n(c(=O)c2)C)Nc1cccc(c1S(=O)(=O)[O-])C	0.84	1.0
Compound_292	OCC(C(c1ccc(cc1)N(=O)=O)O)NC(=O)C(=C(Cl)Cl)Cl	0.03	0.0
Compound_293	CC[Si]([O-])([O-])[O-]	0.97	1.0
Compound_294	OCC(C(c1ccc(cc1)N(=O)=O)O)NC(=O)C[N+](C)(C)C	0.03	0.0
Compound_295	CCCCCC=CCC=CCCCCCCCC(=O)NCCN1CCN=C1CCCCCCCC=CCC=CCCCCC	0.16	0.0
Compound_296	C=CC(=O)OCC(COCCC[Si](OC)(OC)OC)O	0.79	1.0
Compound_297	CN(Cc1ccc(cc1)C)C	0.04	0.0
Compound_298	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)C)CCCC(=O)[O-]	0.03	0.0
Compound_299	O=C(C(F)(F)F)Nc1ccc(cc1)S	0.57	1.0
Compound_300	COc1ccc(cc1C=CC(=O)OC)N(=O)=O	0.86	1.0
Compound_301	CCCCOC(=O)CCCCCCCCC(=O)OCC(CO)O	0.43	0.0
Compound_302	CCn1c(=CC=Nc2ccccc2)oc2c1ccc1c2cccc1	0.01	0.0
Compound_303	CCC(C(=O)Nc1ccc(cc1)OCC(=O)Nc1cc(Cl)c(c(c1O)Cl)C)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.41	0.0
Compound_304	CCCCCCCCCCCCCCCCN(C(CO)C)C	0.7	1.0
Compound_305	CCCCCCC=CCOC(=O)CC	0.9	1.0
Compound_306	Oc1cc(ccc1C(=O)CC(=O)c1ccccc1)OC(=O)c1ccccc1	0.96	1.0
Compound_307	CCC(=Cc1oc2c([n+]1CCCCS(=O)(=O)[O-])cc(cc2)Cl)C=c1oc2c(n1CCCCS(=O)(=O)[O-])cc(cc2)Cl	0.2	0.0
Compound_308	CCC=CCCOC(=O)c1ccccc1N=CCC(CCCC(O)(C)C)C	0.11	0.0
Compound_309	[O-]S(=O)(=O)c1c2ccccc2ccc1C(C)(C)C	0.95	1.0
Compound_310	CCCCCC(OC(=O)C(C)C)C=C	0.79	1.0
Compound_311	ClCC(=O)NCC(=O)NC(C(=O)O)C(C)C	0.03	0.0
Compound_312	NC(C(=O)NCC(=O)NCC(=O)O)C(C)C	0.01	0.0
Compound_313	COc1ccc2c(c1O)C13CCN(C(C2)C3CCC(C1)O)C	0.02	0.0
Compound_314	Cc1ccccc1Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)N=Nc1snc2c1cc(cc2)S(=O)(=O)[O-]	0.97	1.0
Compound_315	OCCC(c1ccccn1)c1ccc(cc1)C	0.17	0.0
Compound_316	N#Cc1ccc2c(c1)S(=O)(=O)c1c(C2)cccc1	0.97	1.0
Compound_317	CN(CC(=O)Nc1ccc(c(c1)C(=O)C=Cc1cccc(c1)C(F)(F)F)O)C	0.1	0.0
Compound_318	CN(c1ccc(c(c1)C(=O)C=Cc1ccccc1)O)C	0.97	1.0
Compound_319	Cn1c(=O)c2cc3c(c4c2c(c1=O)ccc4)cc(c1n3c2ccccc2n1)c1nc2c([nH]1)cccc2	0.02	0.0
Compound_320	Nc1ccc(c(c1)S(=O)(=O)[O-])CCc1ccc(cc1S(=O)(=O)[O-])N	0.54	1.0
Compound_321	CCCCCCC(OC(=O)CS)C	0.98	1.0
Compound_322	O=C1CC(C)C2C(=C1)CCC(C2)C(C)(C)C	0.91	1.0
Compound_323	CC(=O)OCCc1ccc(c(c1C)CCOC(=O)C)[NH3+]	0.19	0.0
Compound_324	CCCCCCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCC[N+](Cc1ccccc1)(C)C	0.09	0.0
Compound_325	CCCCCCCCCCCCCCCCC=COC(=O)CC(C(=O)[O-])CC=CCCCCCCCCCCCCCCC	0.4	0.0
Compound_326	CCCCCCCCCCCCCC(S(=O)(=O)O)NC(=O)C=C	0.16	0.0
Compound_327	Oc1c(N=Nc2ccc(cc2)S(=O)(=O)[O-])c2ccccc2c(c1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_328	O=N(=O)c1c(cc2c3c1c(N(=O)=O)c(N(=O)=O)c(c3c1c2c2c3cccc4c3c(c2c2c1c1cccc3c1c2ccc3)ccc4)N(=O)=O)N(=O)=O	0.98	1.0
Compound_329	Clc1ccc2c(c1Br)c1ccc3c4c1c(c2=O)ccc4c1c2n3nc3c2c(cc1)c(=O)c1c3cccc1	0.97	1.0
Compound_330	N#CCCOc1ccc(cc1)F	0.72	1.0
Compound_331	CCOC(=O)c1cc(C#N)c(cc1O)N=Nc1ccc(cc1NC(=O)CC)N(CCOC(=O)C)CCOC(=O)C	0.02	0.0
Compound_332	O=C1OCC2CCCCC2COC(=O)CC1	0.85	1.0
Compound_333	OC(=O)C=Cc1cccc(n1)C(=O)c1ccc(cc1)C	0.66	1.0
Compound_334	CCO[Si](C(c1ccccc1CCl)C)(OCC)OCC	0.97	1.0
Compound_335	O=COC12CCCC(C32CCC(C1(C)C)C3)(C)C	0.27	0.0
Compound_336	Cc1cccc(n1)C1OCC=c2n1cccc2	0.02	0.0
Compound_337	CO[Si](CCCC(C)C)(OC)OC	0.93	1.0
Compound_338	CCO[Si](CC(c1ccccc1)C)(OCC)OCC	0.94	1.0
Compound_339	CCCCCCCCCCCCCCOC(=O)CCSCC(=O)OCC(CCCC)CC	0.78	1.0
Compound_340	CCCCOCC(OP(=O)(OCCC)O)CN(c1ccc(c(c1)C)[C+](c1ccc(cc1)[NH+](CC)CC)c1ccc(cc1)[NH+](CC)CC)CC	0.03	0.0
Compound_341	COc1ccc(cc1)C=C(c1ccccc1)C(=O)[O-]	0.86	1.0
Compound_342	CNC(=NS(=O)(=O)C)NN=C(C(=NNC(=NS(=O)(=O)C)NC)C)C	0.32	0.0
Compound_343	OC1COC2C1OCC2Br	0.76	1.0
Compound_344	OCC(C(C(C(C(=O)NC1CCC(CC1)CC1CCC(CC1)N)O)O)O)O	0.01	0.0
Compound_345	OCC(C(C(C(C(=O)NC1CCC(CC1)CC1CCC(CC1)NC(=O)C(C(C(C(CO)O)O)O)O)O)O)O)O	0.02	0.0
Compound_346	NCCCN(C(=O)C(C(C(C(CO)O)O)O)O)CCCCCCCCCCCC	0.05	0.0
Compound_347	N#Cc1ccc(c(c1)Br)OCCCOc1ccc(cc1Br)C#N	0.91	1.0
Compound_348	O=C(c1cc2ccccc2c(c1O)N=Nc1ccccc1Cl)Nc1cccc(c1C)C	0.32	0.0
Compound_349	COC(=O)c1ccccc1N=CC1(C)CCC=CC1C	0.71	1.0
Compound_350	CC(CC(OCC=C(CCC=C(C)C)C)OCC=C(CCC=C(C)C)C)CCCC(O)(C)C	0.41	0.0
Compound_351	COCCCC=C1CC2CC1C1C2CCC1	0.85	1.0
Compound_352	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)C#N)CC	0.35	0.0
Compound_353	COc1cc(ccc1N=NC1C(=O)NC(=O)NC1=O)S(=O)(=O)N	0.07	0.0
Compound_354	CC(Cc1ccc(cc1)C(C)(C)C)C#N	0.95	1.0
Compound_355	CCCCOCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC	0.93	1.0
Compound_356	CC[N+](Cc1ccccc1)(CC(OC(=O)C(=C)C)C)CC	0.13	0.0
Compound_357	CCC([NH2+]C(OC(=O)C(=C)C)(C)C)CC	0.34	0.0
Compound_358	CCC([NH2+]CC(OC(=O)C(=C)C)C)CC	0.03	0.0
Compound_359	CC[N+](C(OC(=O)C=C)(C)C)(CC)C	0.2	0.0
Compound_360	OCCOC(=O)CCP(=O)(OCCO)C	0.89	1.0
Compound_361	CCCCC(CSCC(C#N)C)CC	0.78	1.0
Compound_362	CCC(CN(c1cc(C)cc(c1)C)CC(CC)O)O	0.21	0.0
Compound_363	CCCC(=O)OC1CC(CC=C1C)C(=C)C	0.51	1.0
Compound_364	CCC(=NOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)ON=C(CC)C)c(=O)n(c1=O)CCCCCCNC(=O)ON=C(CC)C)C	0.01	0.0
Compound_365	O=C(C=CC(=O)O)OCc1ccccc1	0.81	1.0
Compound_366	CC(=O)CC(C1CCC(O1)C)C	0.86	1.0
Compound_367	N#[N+]c1cc(ccc1OC)S(=O)(=O)CC	0.87	1.0
Compound_368	Cc1ccc(cc1)S(=O)(=O)c1cc(ccc1N)NC(=O)c1ccccc1	0.57	1.0
Compound_369	CN1CCCC(C1)C1CCCCN1	0.13	0.0
Compound_370	Cc1ccc(cc1)c1ccc(cn1)C	0.97	1.0
Compound_371	CC(C1CCCC(N1)C(C)(C)C)(C)C	0.09	0.0
Compound_372	O=COCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.92	1.0
Compound_373	O=CC=CCC(CCCC(C)C)C	0.92	1.0
Compound_374	CCCCCCCCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CCO	0.06	0.0
Compound_375	CCCCCCCCCCCC1N(CCO)CC[NH+]1CCO	0.06	0.0
Compound_376	CCCCCCCCCCCC1N(CCO)CC[NH+]1CC	0.08	0.0
Compound_377	CCCCCOC(=O)CCSC	0.97	1.0
Compound_378	CCC(c1ccc(cc1)Oc1ccccc1N=Nc1c(O)c2c(NC(=O)c3ccccc3)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)(C)C	0.8	1.0
Compound_379	CCCCCCCCCCCCCCCCc1ccc(c(c1S(=O)(=O)O)C)C	0.27	0.0
Compound_380	CCCCC=C(C(=O)OCC=CCCC)CCC	0.92	1.0
Compound_381	CCC(OC(COC(COC(C)C)C)C)O	0.6	1.0
Compound_382	CC(=O)OCC=C(CCC(C(C)C)C)C	0.72	1.0
Compound_383	CCCCCCCCCC(COC(=O)C)CC	0.97	1.0
Compound_384	CCCCCCCCCC(COC=O)CC	0.93	1.0
Compound_385	CCC(CCCC(CCCC(C)C)C)O	0.72	1.0
Compound_386	CC(CCC=C(C)C)CCCC(O)C	0.05	0.0
Compound_387	CCOC(=O)C1OC1(C)CC(O)(C)C	0.73	1.0
Compound_388	CCCCCCCC=CCCCCCCCCCCCCC1=NCCN1CCNCCNCCN	0.05	0.0
Compound_389	Cc1cc(cc(c1C1CCCC1)O)C(C)(C)C	0.78	1.0
Compound_390	NC(=O)Nc1cc(ccc1N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C(=C)Br	0.94	1.0
Compound_391	CCCCCCCCCCCC(COC(=O)C=C)C	1.0	1.0
Compound_392	CCCCCCCCCCCCCCC(COC(=O)C=C)C	1.0	1.0
Compound_393	OCC(C(C(C(C(=O)N(C1CCCCC1)C)O)O)O)O	0.09	0.0
Compound_394	CCC(N(C(=O)C(C(C(C(CO)O)O)O)O)C)C	0.11	0.0
Compound_395	CCCCCCCCCCCCCCOCC(C[N+](CCOC(=O)C=C)(CC)CC)O	0.25	0.0
Compound_396	CCCCCCCCCCCCOCC(C[N+](CCOC(=O)C=C)(CC)CC)O	0.25	0.0
Compound_397	CCCCCCCCCCCCC(OC(=O)C(=C)C)CO	0.56	1.0
Compound_398	OCCNc1ccc(c(c1)N(=O)=O)N(CCO)CCO	0.21	0.0
Compound_399	CCCc1ccc2c(c1)ccc(c2)OC	0.94	1.0
Compound_400	CCCCCCCCCCCCCCOc1nc(OCC=C)nc(n1)OCC=C	0.22	0.0
Compound_401	CC(=O)OC1C2CCC(C1(C)C)C2	0.69	1.0
Compound_402	CCOC(=O)C=CC1C(=CCC(C1(C)C)C)C	0.77	1.0
Compound_403	OCC1CC2C=C(C1CC2C(C)C)C	0.35	0.0
Compound_404	CCCCOC(=O)C(=CC(=O)C(=CC)C)O	0.14	0.0
Compound_405	NN=c1sc2c(n1C)c(ccc2)S(=O)(=O)[O-]	0.54	1.0
Compound_406	CCCCCCCCCCCCCC1=NC(CO1)(CC)CO	0.24	0.0
Compound_407	CCC1(CO)COC(=N1)CCCCCCCCCCCCCCC(C)C	0.2	0.0
Compound_408	Oc1ccc(cc1Cc1cc(ccc1O)S(=O)(=O)O)S(=O)(=O)O	0.51	1.0
Compound_409	CCCCCCCCCCCC[N+](CCCC)(CCO)CCO	0.78	1.0
Compound_410	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](CC=C)(C)C	0.21	0.0
Compound_411	OC1(CC2CC1C1C2CCC1)C(C)(C)C	0.15	0.0
Compound_412	CC(=O)OC1=CCCCCCC1	0.99	1.0
Compound_413	Clc1ccc2c3c1n1c(nc3ccc2)c2c(C1=O)cccc2	0.02	0.0
Compound_414	CCCCCCCCOC(=O)C(CCCCCCCC)CCCCCC	0.93	1.0
Compound_415	CCC=CCCOC(=O)C(CC)CC	0.94	1.0
Compound_416	CCCCCCCCCc1ccccc1O[Sn](CCCC)(CCCC)CCCC	0.84	1.0
Compound_417	Clc1nc(nc(n1)Nc1cccc(c1)P(=O)(O)O)Nc1cc(c(cc1S(=O)(=O)O)Nc1ccc2c(c1S(=O)(=O)O)Oc1c(=N2)c(Cl)c2c(=Nc3c(O2)c(c(cc3)Nc2cc(c(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2cccc(c2)P(=O)(O)O)S(=O)(=O)O)S(=O)(=O)O)c1Cl)S(=O)(=O)O	0.49	0.0
Compound_418	CCCCCCC(C1N(CC)CC[NH+]1CCN)(C)C	0.03	0.0
Compound_419	CCCCCCC(C1N(C)CC[NH+]1CCN)(C)C	0.02	0.0
Compound_420	N#CN=NNc1ccc(cc1C)Cl	0.65	1.0
Compound_421	CC(OC(=O)C(OC(=O)C)(CC(=O)OC(C)C)CC(=O)OC(C)C)C	0.57	1.0
Compound_422	CCCCCCCCCCCCCCCCOC(=O)CCCCC(C)C	0.92	1.0
Compound_423	CC(=O)OCC=C(C=CC(C(=CCC1=C(C)CCCC1(C)C)C)O)C	0.26	0.0
Compound_424	COC(=O)c1ccccc1N=CCOCCC(CCC=C(C)C)C	0.16	0.0
Compound_425	O=C(Nc1ccc(cc1Cl)Cl)CC(N1CCCCC1)C	0.1	0.0
Compound_426	OC(COCCCCOCC1OC1)COC(=O)CCCCCCCC(=O)OCC(COCCCCOCC1OC1)O	0.63	1.0
Compound_427	C=CC(=O)OC(C[N+](Cc1ccccc1)(C)C)C	0.11	0.0
Compound_428	Clc1ccccc1C[n+]1csc(c1C)C	0.24	0.0
Compound_429	OCC1(CO)COC(=N1)CCCCCCCCCCCCCCC(C)C	0.11	0.0
Compound_430	Cc1ccccc1C(c1cc(c(c(c1)C(c1ccccc1C)C)O)C(c1ccccc1C)C)C	0.99	1.0
Compound_431	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=N1)CCCCCCCCCCCCCCCCCCCCC	0.07	0.0
Compound_432	CCCCC(CNc1ccc2c(c1N=Nc1ccc(cc1C)N=Nc1ccc(cc1)C)cccc2)CC	0.06	0.0
Compound_433	CCCCC(CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCCOC)CC	0.25	0.0
Compound_434	Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N(=Nc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)[O-])=O	0.98	1.0
Compound_435	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)N(C1CCCCC1)Cc1ccccc1)CC	0.4	0.0
Compound_436	CCCCCCCCCCCC(C(C(=O)O)CCCCCCCCCC)O	0.13	0.0
Compound_437	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)O	0.88	1.0
Compound_438	OC(OCC(CO)O)CCOCC=C	0.93	1.0
Compound_439	OCCOCC[N+](CC)(CC)C	0.22	0.0
Compound_440	CC(OC(=O)CCn1ccc2c1cccc2)C	0.38	0.0
Compound_441	CCO[Si](OCC)(OCC)CCCC1CC(=O)OC1=O	0.91	1.0
Compound_442	C=CC(=O)OCC1(CCC2C1C1CCC2C1)COC(=O)C	0.95	1.0
Compound_443	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(c(c1)S(=O)(=O)O)C)S(=O)(=O)O	0.97	1.0
Compound_444	Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1cc(O)c(c2c1C(=O)c1ccccc1C2=O)N	0.92	1.0
Compound_445	CCCOC(C(=O)SC)C	0.82	1.0
Compound_446	Cc1c(Cl)cccc1N=Nc1ccc(c2c1cccn2)O	0.84	1.0
Compound_447	Nc1nc(Cl)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1cc(c2c(c1O)c(ccc2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.96	1.0
Compound_448	ClCC(=O)NC(C(=O)NCC(=O)O)CC(C)C	0.09	0.0
Compound_449	CC1COC2(O1)CC(C)CC(C2)(C)C	0.61	1.0
Compound_450	CC1(C)C2CCC(C1(C)S)C2	0.74	1.0
Compound_451	CCN(c1ccc(c(c1)Cl)C=NN(c1ccc2c(c1)cccc2)c1ccccc1)CC	0.21	0.0
Compound_452	CN(c1ccc(c(c1)Cl)C=NN(c1ccc2c(c1)cccc2)c1ccccc1)C	0.37	0.0
Compound_453	CC(=O)OCCCNC(=O)C(C(COC(=O)C)(C)C)OC(=O)C	0.02	0.0
Compound_454	CC(=C)C(=O)OC1CCCCC1C(C)(C)C	0.81	1.0
Compound_455	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cccc2)N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.91	1.0
Compound_456	OCC1OC(OC1CO)(C)CC	0.5	0.0
Compound_457	CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=O)C(n1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1cc(OC)c(cc1Cl)OC	0.03	0.0
Compound_458	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)C=CC(=O)O)CCNC(=O)CCCCCCCCCCCCCCCCC	0.05	0.0
Compound_459	OC(=O)c1cc(N=Nc2ccc(c(c2)C(=O)O)Cl)ccc1O	0.46	0.0
Compound_460	CCCCCCC(C1OCCO1)CCCC	0.93	1.0
Compound_461	NCCNCCC[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC	0.22	0.0
Compound_462	CCCCCCCCCCCCO[Si](CCC1CCC2C(C1)O2)(OCCCCCCCCCCCC)OCCCCCCCCCCCC	0.91	1.0
Compound_463	OS(=O)(=O)c1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=Nc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)S(=O)(=O)O	0.98	1.0
Compound_464	CCCCCCCCCCCCCCOC(=O)CC[S+](CC(=O)OCC(CCCC)CC)CC	0.82	1.0
Compound_465	O=C1c2ccccc2C(=O)c2c1cc1nn[nH]c1c2S(=O)(=O)[O-]	0.85	1.0
Compound_466	CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)CCC1C(C)C	0.63	1.0
Compound_467	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C	0.92	1.0
Compound_468	COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_469	CSCCC(C(=O)O)NC(=O)C(c1ccccc1)CC	0.01	0.0
Compound_470	OCCN(CCO)CCOCC(COCCOCC(CO)O)O	0.2	0.0
Compound_471	ClCCCC(CNC(=O)c1cc(cc2c1OCCCO2)S(=O)(=O)NC)Cl	0.05	0.0
Compound_472	CCCCCCC1C(CCC1=O)CC(=O)C	0.89	1.0
Compound_473	Nc1cc(N)c(c(c1C)N)C	0.87	1.0
Compound_474	CC(CC(C)(C)C)CCc1ccc(c(c1)C(c1cc(CCC(CC(C)(C)C)C)ccc1O)(C)C)O	0.92	1.0
Compound_475	CCCCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c2ccccc2cc1)CCCC	0.35	0.0
Compound_476	CC(C1CCC2=C(C1)CCC1C2(C)CCCC1(C)C(=O)[O-])C	0.63	1.0
Compound_477	C=CCN1CCCC1CNC(=O)c1cc(N(=O)=O)c(cc1OC)N	0.01	0.0
Compound_478	COc1ccc(cc1C1(OC(=O)c2c1cccc2)c1ccc(cc1O)N(CC)CC)N(Cc1ccccc1)Cc1ccccc1	0.65	1.0
Compound_479	OCC(=CC(CC1CC2CC1CC2)C)C	0.52	1.0
Compound_480	N#Cc1c(O)[nH]c(=O)c(c1C)N=Nc1cc(ccc1O)S(=O)(=O)NCCCOC(C)C	0.12	0.0
Compound_481	COC(=O)Nc1cccc2c1c(N=Nc1cc(ccc1O)S(=O)(=O)C)c(cc2)O	0.51	1.0
Compound_482	Oc1c(Cc2c(O)c(cc3c2C(C)(C)CC3(C)C)C(C)(C)C)c2c(cc1C(C)(C)C)C(CC2(C)C)(C)C	0.86	1.0
Compound_483	CC(Cc1cc(C)cc(c1O)C(c1cc(C)cc(c1O)CC(C)C)C(C)C)C	0.95	1.0
Compound_484	CC(C(c1cc(cc(c1O)C1CCCC1)C(C)(C)C)c1cc(cc(c1O)C1CCCC1)C(C)(C)C)C	0.86	1.0
Compound_485	C=CC(=O)OCC([N+](Cc1ccccc1)(CC)CC)C	0.25	0.0
Compound_486	CC1(C)CCOC2C(C1)(C)C1CCCCC21	0.79	1.0
Compound_487	Brc1ccc(c(c1C)O)O	0.99	1.0
Compound_488	CCCCCCCCOC(OCCCCCCCC)C	0.95	1.0
Compound_489	Clc1nc(nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccccc1C	0.96	1.0
Compound_490	COc1nc(nc(n1)Cl)Nc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc2c(c1)[n+](c1c(n2)ccc(c1)N(Cc1cccc(c1)S(=O)(=O)[O-])CC)c1ccccc1S(=O)(=O)[O-]	0.64	1.0
Compound_491	CCCCCCCCCCC(COC(=O)C=C)C	1.0	1.0
Compound_492	CCCCCCCCCCCCCC(COC(=O)C=C)C	1.0	1.0
Compound_493	CCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCCCCC	0.02	0.0
Compound_494	CCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCCCCCCCCC	0.02	0.0
Compound_495	NC(=N)NCCC1NC(=S)N(C1=O)c1ccccc1	0.04	0.0
Compound_496	CCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CC	0.08	0.0
Compound_497	CCCCCCCCCCCC1N(C)CC[NH+]1CCO	0.06	0.0
Compound_498	CCCCCCCCCCCC1N(C)CC[NH+]1CCN	0.07	0.0
Compound_499	CCCCCCCCCCCCCCCCCCCCCC1N(CC)CC[NH+]1CCN	0.08	0.0
Compound_500	CCCCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CCN	0.07	0.0
Compound_501	CCCCC(=O)OC1CCC2C1CCC2	0.98	1.0
Compound_502	CCCCCCCCCCCCOCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC	0.93	1.0
Compound_503	CC(OC(=O)CC(C(=O)OC(C)C)N)C	0.02	0.0
Compound_504	CC1(CC1Cl)C(=O)O	0.64	1.0
Compound_505	OCC(CN1CCCC1)O	0.04	0.0
Compound_506	CCN(c1ccc(cc1)C(=CC(=O)OCC[N+]1(C)C=NC=C1)C#N)CC	0.03	0.0
Compound_507	CC(C1CC2CC(C1C=C2C)C1OCCO1)C	0.41	0.0
Compound_508	C1CCN(C1)CCOc1nsc2c1cccc2	0.03	0.0
Compound_509	CCO[Si](CCC(SC#N)C)(OCC)OCC	0.91	1.0
Compound_510	CCO[Si](CC(CSC#N)C)(OCC)OCC	0.94	1.0
Compound_511	CCCCCCCCCCCCCCCCCC(COC(=O)C=C)C	1.0	1.0
Compound_512	OCC1CC=C2C(C1)C(C)(C)CCC2	0.18	0.0
Compound_513	CC(CC1OCC(O1)C)CCCC(O)(C)C	0.22	0.0
Compound_514	ClCC(COS(=O)(=O)[O-])O	0.56	1.0
Compound_515	ClCC(C[N+](CCOC(=O)C(=C)C)(CC)CC)O	0.23	0.0
Compound_516	CCCCCCCCC(C(CCCCCCCC(=O)NC(C(=O)O)CC(=O)O)Cl)Cl	0.07	0.0
Compound_517	CCCCCCCCC=CCCCCCCCC(=O)OCC1(CO)COC(=N1)CCCCCCCC=CCCCCCCCC	0.1	0.0
Compound_518	OCC(OC(C)(C)C)C	0.64	1.0
Compound_519	Oc1cc(ccc1N=Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1Cl)N(=O)=O)S(=O)(=O)[O-])Nc1ccc(c(c1)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N(=O)=O	0.99	1.0
Compound_520	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCCC)CC	0.95	1.0
Compound_521	NC(C(c1ccc(cc1)S(=O)(=O)C)OS(=O)(=O)[O-])COS(=O)(=O)O	0.13	0.0
Compound_522	CCOc1cc(N=Nc2c(Br)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(CCOC(=O)CCl)CCOC(=O)C)NC(=O)C	0.45	0.0
Compound_523	Clc1nc(nc(n1)N1CCOCC1)Nc1cc(c(cc1S(=O)(=O)O)N=NC1C(=NN(C1=O)c1cc(ccc1Cl)S(=O)(=O)O)C)S(=O)(=O)O	0.48	0.0
Compound_524	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc(c(c1O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)C(=O)c1ccccc1	0.92	1.0
Compound_525	NCCOS(=O)(=O)[S-]	0.19	0.0
Compound_526	COC(C(O)C)OC(=O)C(=C)C	0.22	0.0
Compound_527	CCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)CC	0.14	0.0
Compound_528	CC1C(=O)OC2C1C1CC2C2C1CC=C2	0.73	1.0
Compound_529	CCCCCCCCCCCCOCC(C(C(C(C=O)O)O)O)O	0.82	1.0
Compound_530	CCCCCCCCCCCCCCCC[N+](CC=C)(CCO)CCO	0.64	1.0
Compound_531	CCCCCCCCCC(OCCC(CCCC(C)C)C)OC	0.79	1.0
Compound_532	CCCCCCCCCC(OCCC(CCC=C(C)C)C)OC	0.8	1.0
Compound_533	CCC(c1cc2c(cc1O)C(CC2(C)C)(C)C)C	0.99	1.0
Compound_534	CCCCCCC(C[N+](CC(CO)O)(C)C)O	0.07	0.0
Compound_535	N#CCC=C[Si](C=CCC#N)(O)O	0.78	1.0
Compound_536	CC(OC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(C)C	0.82	1.0
Compound_537	C=CC(=O)OC(C[N+](C)(C)C)C	0.07	0.0
Compound_538	C=CC(=O)OCC([N+](Cc1ccccc1)(C)C)C	0.09	0.0
Compound_539	O=C=NC1CCC(CC1)Cc1ccc(c(c1)N=C=O)C	0.28	0.0
Compound_540	CCCCCCCCCCC(=O)NC(CO)CC	0.64	1.0
Compound_541	CCCCCCCCCCCCc1ccc(cc1)C(=NO)C(=NO)CCCCCC	0.27	0.0
Compound_542	CCC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(CC)C)C	0.92	1.0
Compound_543	CCCCC(CCCOC(=O)c1ccccc1C(=O)OCCCC(CCCC)C)C	0.92	1.0
Compound_544	CCCCC(CCOC(=O)c1ccccc1C(=O)OCCC(CCCC)CC)CC	0.92	1.0
Compound_545	Clc1ccc(cc1)C=C1N=C(OC1=O)c1ccc(cc1)C1=NC(=Cc2ccc(cc2)Cl)C(=O)O1	0.14	0.0
Compound_546	c1ccc(cc1)C=C1CCCCC21OCCO2	0.73	1.0
Compound_547	CC(C(c1cc(C)c(cc1O)C1CCCC1)c1cc(C)c(cc1O)C1CCCC1)C	0.94	1.0
Compound_548	Oc1c(cc2c(c1Cc1c(O)c(cc3c1C(C)(C)CC3)C1CCCC1)C(C)(C)CC2)C1CCCC1	0.26	0.0
Compound_549	COCCCC=C(C1CCCCC1)C	0.78	1.0
Compound_550	CC(C=C1CCCCCCC1)COC(=O)C	0.99	1.0
Compound_551	OCCCCC=C1C2CCC(C1(C)C)C2	0.04	0.0
Compound_552	COC(=O)C1(C)CCC2=CCCC(C2C1)(C)C	0.67	1.0
Compound_553	Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC1=CCC(C2=C1C(=O)c1ccccc1C2=O)(N)S(=O)(=O)O	0.18	0.0
Compound_554	CCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CC(COC(=O)CCCCCCCCCCCCCCCCC)O)(C)C	0.01	0.0
Compound_555	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CC(COC(=O)CCCCCCCCCCCCCCCCC)O)(C)C	0.01	0.0
Compound_556	Cc1cccc([n+]1CCCS(=O)(=O)[O-])C	0.46	0.0
Compound_557	O=C(Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-])CCS(=O)(=O)c1ccccc1	0.86	1.0
Compound_558	C=CC(=O)OCC1CCC2C1C1CCC2C1	0.97	1.0
Compound_559	CCCCCCCc1cc2ccccc2c(c1CCCCCCC)S(=O)(=O)[O-]	0.77	1.0
Compound_560	CCCC(=O)Oc1ccccc1C=CC(=O)OCC	0.92	1.0
Compound_561	CCOC(=O)C1OC21CC1(C(C2C)C1)C(C)C	0.76	1.0
Compound_562	CN1C(CN=C(c2c1cccc2)c1ccccc1F)CN1C(=O)c2c(C1=O)cccc2	0.01	0.0
Compound_563	CCCCCCC(C1N(C)CC[NH+]1CCO)(C)C	0.03	0.0
Compound_564	CC(CC(C)(C)C)CCOC(=O)c1cc(ccc1C(=O)OCCC(CC(C)(C)C)C)C(=O)O	0.19	0.0
Compound_565	C=CCC1CC2CC1C1C2CC(C(=O)C1)C	0.99	1.0
Compound_566	C1CCc2c(S1)c(OCC1CO1)ccc2	0.77	1.0
Compound_567	CCCC=CCCCCC(=O)O	0.36	0.0
Compound_568	ClCC(C[N+](CCOC(=O)C=C)(CC)CC)O	0.3	0.0
Compound_569	CCC([NH2+]CCNC(=O)C=C)CC	0.13	0.0
Compound_570	OC(C(NC(=O)C=C)O)NC(=O)CCNCCN1CCNC1=O	0.03	0.0
Compound_571	CCCCC=CCCOC(=O)CC	0.85	1.0
Compound_572	Clc1cc(Cl)c2c(c1)c1cc(ccc1c(c2)C(=O)Cl)C(F)(F)F	0.85	1.0
Compound_573	CCCCN(C(=O)CC(c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC	0.37	0.0
Compound_574	Nc1ccc2c(c1)[nH]nn2	0.7	1.0
Compound_575	Clc1nc(Nc2ccc(cc2)Nc2nc(Cl)nc(n2)Nc2cc(cc3c2c(O)c(c(c3)S(=O)(=O)[O-])N=Nc2ccccc2S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.97	1.0
Compound_576	COc1ccc(cc1)C(OCCc1ccccc1)OCCc1ccccc1	0.94	1.0
Compound_577	CCCC[Sn](O[Si](OC)(OC)OC)(O[Si](OC)(OC)OC)CCCC	0.97	1.0
Compound_578	[O-]S(=O)(=O)c1cc(N=Nc2ccc(c(c2O)N=Nc2ccc3c(c2)c(O)c(c(c3)S(=O)(=O)[O-])N=Nc2ccc(cc2)N(=O)=O)O)c(c(c1)N(=O)=O)O	0.97	1.0
Compound_579	Oc1ccc(c(c1N=Nc1ccccc1)O)N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_580	OCC[NH+]1CCN=C1CCCCCCCC=CCC=CCC=CCC	0.07	0.0
Compound_581	CCCC(=O)OCC1CC2CC1C1C2CCC1	0.97	1.0
Compound_582	CCCCOC(=O)CSCC(=O)OCC(CCCC)CC	0.78	1.0
Compound_583	CCCC=CCCCCC(=O)OC(CCCCC(=O)O)CCCC	0.13	0.0
Compound_584	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CC[N+](C)(C)C	0.89	1.0
Compound_585	CCC1=COC(CC1)(CC)CO	0.41	0.0
Compound_586	CCCC1CCC(OC1)(CO)CCC	0.81	1.0
Compound_587	CC1(O)CC2C(CC1SC1CC3C(CC1(C)O)C3(C)C)C2(C)C	0.66	1.0
Compound_588	CCC(=CC1CC2CC1C=C2)C=O	0.92	1.0
Compound_589	CCCCCC(=CC1CC2CC1C=C2)C=O	0.53	1.0
Compound_590	CCCCCCCCCCCCCCCCCC1=NCCN1CCOCC(=O)[O-]	0.06	0.0
Compound_591	CCC=CCCC1(O)CCCCC1	0.63	1.0
Compound_592	CC=CC(=O)C1CCC(C=C1CC)(C)C	0.46	0.0
Compound_593	CCOC(=NBr)OCC	0.82	1.0
Compound_594	CC(C(=O)OC1CC2CC1C=C2)C	0.87	1.0
Compound_595	CCCCCCCCCCCOP(OCCCCCCCCCCC)OCCCCCCCCCCC	0.99	1.0
Compound_596	CC1=NN(C(=O)C1N=Nc1ccccc1Cl)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]	0.77	1.0
Compound_597	ClCc1ccccc1C(C(Cl)(Cl)[SiH3])C	0.97	1.0
Compound_598	CCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)C=CC(=O)O	0.07	0.0
Compound_599	CCCCCCCCCCCCCCCCCCCC1=NCCN1CCNCCN	0.04	0.0
Compound_600	O=C1CCCCCCCCCCCC=CCCO1	0.96	1.0
Compound_601	CCC1C(=O)NC(=O)N(C1=O)C1=CCCCC1	0.01	0.0
Compound_602	CC(COCc1ccc(o1)COCC(O)C)O	0.59	1.0
Compound_603	CC(CCCCCCCCCCOC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])C	0.57	1.0
Compound_604	CNS(=O)(=O)c1cc2OCCOc2c(c1)C(=O)NCC1CCCN1CC1=CCCCC1	0.01	0.0
Compound_605	CC(C(c1cc(C)cc(c1O)C(C)(C)C)c1cc(C)cc(c1O)C(C)(C)C)C	1.0	1.0
Compound_606	CC(c1cc(Cc2cc(cc(c2O)C2CCCC2)C(C)C)c(c(c1)C1CCCC1)O)C	0.75	1.0
Compound_607	CC(C(c1cc(cc(c1O)C1CCCC1)C(C)C)c1cc(cc(c1O)C1CCCC1)C(C)C)C	0.86	1.0
Compound_608	CC(c1cc(Cc2cc(cc(c2O)C(C)C)C(C)C)c(c(c1)C(C)C)O)C	0.97	1.0
Compound_609	OC(=O)C1CCC(CC1)CNCC1CCC(CC1)C(=O)O	0.01	0.0
Compound_610	CC1CC2=C(CC1C(=O)C)C(CCC2)(C)C	0.96	1.0
Compound_611	CCOC(=O)C1(CC2CC1C=C2)c1ccccc1	0.95	1.0
Compound_612	CCCCCCCCCCCC(=O)OC1C(OC(=O)CCCCCCCCCCC)C(OC(C1O)CO)OC1(CO)OC(C(C1OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CO	0.33	0.0
Compound_613	CCCCCCCCCCCCCC(=O)OCC1(OC2OC(CO)C(C(C2OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(C(C1OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC	0.41	0.0
Compound_614	CCCCC(C(=O)OCC)Cl	0.98	1.0
Compound_615	CCC(CCC1C2CCC(C1(C)C)C2)CO	0.51	1.0
Compound_616	CC(=O)C(=CCC1CC=C(C1(C)C)C)C(=O)C	0.41	0.0
Compound_617	CCOC(OC(CCCC(CC=O)C)(C)C)C	0.74	1.0
Compound_618	CCCCCCCCCCCCc1ccc(cc1N=C=O)N=C=O	0.35	0.0
Compound_619	Cc1ccc(cc1)S(=O)(=O)OCCNc1ccccc1	0.76	1.0
Compound_620	O=C1Nc2c(C1=O)cc1c(c2Cl)cccc1	0.87	1.0
Compound_621	CCCCC(C(=O)OCCc1ccccc1)CC	0.97	1.0
Compound_622	CCc1ccc(nc1)CC(C(C=CC=C(C)C)C)C	0.49	0.0
Compound_623	CC(CC(=NC1CCCC(C1C)N=C(CC(C)C)C)C)C	0.37	0.0
Compound_624	O=C=NCCCC(CN=C=O)(C)C	0.33	0.0
Compound_625	CCC1=C(C)C(C(=O)O1)O	0.43	0.0
Compound_626	CC(=O)OCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)CCOC(=O)C	0.56	1.0
Compound_627	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(CCO)C	0.03	0.0
Compound_628	CCCCCCCCCCCC(=O)OC(COCC(O)C)C	0.75	1.0
Compound_629	CCCCCCCCCCN1CC(CC1=O)C(=O)O	0.03	0.0
Compound_630	[NH3+]Cc1ccc(cc1O)O	0.46	0.0
Compound_631	CCN(CCNC(=O)C(=Cc1cc(OC)c(cc1OC)OC)c1ccc(cc1)N(=O)=O)CC	0.01	0.0
Compound_632	OOC12CCCc3c2c(c2c1cccc2)ccc3	0.65	1.0
Compound_633	CC(C1OCC(CO1)(C)C)(Cc1ccccc1)C	0.75	1.0
Compound_634	COC(=O)C(C(=O)C)CC(=O)C	0.36	0.0
Compound_635	CC[n+]1cccc(c1)N=Nc1c(O)ccc2c1cccc2	0.29	0.0
Compound_636	CN1C=N[NH+](C1N=Nc1ccc(cc1)N(CCc1ccc(cc1)Cl)C)C	0.21	0.0
Compound_637	CCCCCCCCCCCCc1ccc(cc1)C[N+](CCOC(=O)C(=C)C)(C)C	0.13	0.0
Compound_638	CCCCCCCCCCC(OC(=O)C(=C)C)CO	0.56	1.0
Compound_639	N#Cc1cc(ccc1N=Nc1ccc(cc1NC(=O)C)NCc1ccccc1)N(=O)=O	0.7	1.0
Compound_640	CCCCCCCCCCCC(=O)NCC(OC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])C	0.06	0.0
Compound_641	CCCc1cc(Cc2ccc(c(c2)C)N)cc(c1N)C(C)C	0.26	0.0
Compound_642	NCCCCCC=CCCCN	0.76	1.0
Compound_643	CCCCCCCCCCCC[N+](Cc1ccccc1)(CCOC(=O)C)CCOC(=O)C	0.39	0.0
Compound_644	Oc1cccc(c1)OP(=O)(Oc1cccc(c1)O)Oc1cccc(c1)O	0.96	1.0
Compound_645	Cc1ccc(cc1)N=Nc1c(O)c2c(Nc3nc(Cl)nc(n3)Cl)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O	0.96	1.0
Compound_646	Clc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2cccc(c2)S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl	0.97	1.0
Compound_647	CCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCCCCCC	0.02	0.0
Compound_648	ClCCc1ccccc1C(F)(F)F	0.92	1.0
Compound_649	CCCCC(C(=O)Nc1cc(O)c(cc1OCCOc1ccccc1)NC(=O)Nc1ccc(cc1)C#N)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.1	0.0
Compound_650	CCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CCO	0.06	0.0
Compound_651	O=C(C1CCCCC1)OCC1CC2CC1CC2	0.91	1.0
Compound_652	FC(Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)(F)F	0.96	1.0
Compound_653	FC(Oc1ccc(cc1)S(=O)(=O)Cl)(F)F	0.96	1.0
Compound_654	O=CCc1ccc(cc1C)C(C)(C)C	0.96	1.0
Compound_655	OC1CCC2C(C1)C(C)(C)CC2(C)C	0.12	0.0
Compound_656	Oc1cc2C(C)CC(c2cc1C(CC(C)(C)C)(C)C)(C)C	0.99	1.0
Compound_657	CNC(=O)Nc1ccc(cc1)[N+](C)(C)C	0.76	1.0
Compound_658	NCC(COCC(C(C(C(CO)O)O)O)O)O	0.04	0.0
Compound_659	CCCCOC(=O)C1OC1(C)c1ccccc1	0.89	1.0
Compound_660	CCCCCCCCCOC(=O)C(Oc1ccc(cc1Cl)Cl)C	0.92	1.0
Compound_661	CCCCCCCCCOC(=O)C(Oc1ccc(cc1C)Cl)C	0.92	1.0
Compound_662	CCCCCCCCCc1ccccc1OP(=O)O	0.83	1.0
Compound_663	CC(=C)C1CCC2=CC=CC(C2(C1)C)C	0.92	1.0
Compound_664	CC(CC1=CC2C(C1(C)CC2)(C)C)COC(=O)C	0.64	1.0
Compound_665	CC1CCC2(O1)CC1CC2C2C1CCC2	0.8	1.0
Compound_666	CCCCCCCCCCCCCCOC(=O)CCCCC(=O)O	0.62	1.0
Compound_667	O=C=Nc1cc(N2C(=O)N(C2=O)c2cc(N=C=O)c(cc2S(=O)(=O)O)C)c(cc1C)S(=O)(=O)O	0.44	0.0
Compound_668	CCCCCCCCC=CCCCCCCCCN(CC(O)C)CC(O)C	0.4	0.0
Compound_669	COCCOC(=O)N(COC)CO	0.85	1.0
Compound_670	CCN1C(=S)SC(=C(C=C2CCCN2CCC(S(=O)(=O)[O-])C)CC)C1=O	0.67	1.0
Compound_671	CCN(S(=O)(=O)c1ccc(c(c1)N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2NS(=O)(=O)c1ccc(cc1)C)S(=O)(=O)[O-])Oc1ccccc1)c1ccccc1	0.55	1.0
Compound_672	CCCCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CC	0.08	0.0
Compound_673	CCCCCCCCCCCCCCCCCCCCCC1N(C)CC[NH+]1CCO	0.06	0.0
Compound_674	CCCCCCCCCCCCCCCC=CCC(C(=O)O)CC(=O)OCC12COCN2COC1	0.39	0.0
Compound_675	CCCCC(CNc1ccc(c2c1C(=O)c1ccccc1C2=O)O)CC	0.42	0.0
Compound_676	CN1CCCC1=Nc1ccc(cc1)[N+](C)(C)C	0.05	0.0
Compound_677	SCCC[Si](OCCCCCCCCCC)(OCCCCCCCCCC)OCCCCCCCCCC	0.96	1.0
Compound_678	C=CCOC(C(OCCC[Si](OCC)(OCC)OCC)OCC=C)OCCC[Si](OCC)(OCC)OCC	0.97	1.0
Compound_679	Fc1ccc2c(c1)N=C(N)c1c(N2)sc(c1)C	0.02	0.0
Compound_680	CCCCCCCCC=CCCCCCCCC(=O)N(C1CCCCC1)CC(=O)O	0.07	0.0
Compound_681	CC(=O)OC1CCC(CC1C)C1CC(C)C2C(C1C)CCC2	0.57	1.0
Compound_682	CCCCOC(OC)(OC)C	0.95	1.0
Compound_683	CCOC(=O)C1OC1c1ccc(cc1)CC	0.79	1.0
Compound_684	CCCCCCCCCCCCCCCCCCCCCCNCCC#N	0.88	1.0
Compound_685	Oc1cc(O)cc(c1)C(=O)C[NH+](C(C)(C)C)Cc1ccccc1	0.05	0.0
Compound_686	ClCCC(C(c1ccc(cc1)Cl)(OC)OC)O	0.69	1.0
Compound_687	CCCCCCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCC[N+](C)(C)C	0.2	0.0
Compound_688	CCC(=O)OC1(C)CCC(=C(C)C)CC1	0.42	0.0
Compound_689	CC(C(=O)c1ccc2c(c1)cccc2)CN1CCCCC1	0.03	0.0
Compound_690	CCCCCCCCCC(=O)OCC(CC)C	0.9	1.0
Compound_691	CCCCCCCCCCCC(=O)N(CC(=O)[O-])CCNCCO	0.02	0.0
Compound_692	CCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCCCCCCC	0.35	0.0
Compound_693	CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O	0.97	1.0
Compound_694	CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCC=CCCCCCCCC)O	0.95	1.0
Compound_695	O=Cc1cccc[n+]1CCCS(=O)(=O)[O-]	0.33	0.0
Compound_696	O=Cc1ccc[n+](c1)CCCS(=O)(=O)[O-]	0.32	0.0
Compound_697	[O-]S(=O)(=O)CCC[n+]1ccc(cc1)Cc1ccccc1	0.68	1.0
Compound_698	COc1ccc(cc1N=Nc1ccc(c2c1cccc2)O)C	0.5	0.0
Compound_699	COC(C(=O)N(CC)CC)C	0.46	0.0
Compound_700	[O-]S(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.87	1.0
Compound_701	CCCCCCCCCCCCCCCCCCN(C(CO)C)C	0.7	1.0
Compound_702	CCCCCC=CC=CC(=O)OCCC=CCC	0.93	1.0
Compound_703	OC(=O)COc1ccccc1C=CC(=O)c1cc(ccc1O)NS(=O)(=O)c1ccccc1	0.77	1.0
Compound_704	[O-]C(=O)C[n+]1cccc(c1C)C	0.1	0.0
Compound_705	CC(=O)OC(=CC(=C)OC(=O)C)C	0.52	1.0
Compound_706	[O-]C(=O)CNc1ccc(c(c1)O)N=Nc1ccc2c(c1)[nH]c(n2)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O	0.77	1.0
Compound_707	Nc1cc(N2N=C(C(C2=O)N=Nc2ccccc2S(=O)(=O)[O-])C(=O)[O-])c(c(c1)S(=O)(=O)[O-])C	0.6	1.0
Compound_708	COCCOC(=O)CCNc1cc(N)ccc1OC	0.03	0.0
Compound_709	CNc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1S(=O)(=O)O)OC	0.98	1.0
Compound_710	c1ccc2c(c1)n1CCCC3c1c2CCN3	0.37	0.0
Compound_711	[S-]C(=S)NCCO	0.37	0.0
Compound_712	CCCCC(CN(C(=O)c1ccccc1C(=O)O)C)CC	0.49	0.0
Compound_713	Oc1c(N=Nc2cccc(c2)S(=O)(=O)[O-])ccc2c1nccc2	0.86	1.0
Compound_714	CCO[Si](OCC)(OCC)CCCOC(C(OCCC[Si](OCC)(OCC)OCC)OCCC[Si](OCC)(OCC)OCC)OCCC[Si](OCC)(OCC)OCC	0.99	1.0
Compound_715	CCCCCCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O	0.68	1.0
Compound_716	Nc1ccc(c2c1C(O)c1c(O)ccc(c1C2O)N)O	0.38	0.0
Compound_717	CNc1ccc(c2c1C(O)c1c(C2O)c(N)ccc1O)O	0.48	0.0
Compound_718	CCCCCCCCCCCCC(C(=O)O)CCCCCCCCCC	0.96	1.0
Compound_719	CCCCCCCCCCCC[Sn]1(CCCCCCCCCCCC)SCC(=O)OCCOC(=O)CS1	0.9	1.0
Compound_720	CCCC[Sn](O[Si](O[Si](O[Si](O[Si](OCC)(OCC)OCC)(OCC)OCC)(OCC)OCC)(OCC)OCC)(CCCC)CCCC	0.99	1.0
Compound_721	CC(=O)OC(C(C1(C)CCCCC1)(C1(C)CCCCC1)C)C1(C)CCCCC1	0.72	1.0
Compound_722	CN(CC(c1ccc(cc1)Cl)(c1ccc(cc1)c1ccc(cc1)Br)O)C	0.46	0.0
Compound_723	CCCCCCCCCCCC1N(CCO)CC[NH+]1CCN	0.07	0.0
Compound_724	CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1NS(=O)(=O)c1ccccc1)C)S(=O)(=O)[O-]	0.31	0.0
Compound_725	OC(=O)CSc1ccc(c(c1Cl)Cl)Cl	0.54	1.0
Compound_726	CCC=CCCCCC(OC)OC	0.89	1.0
Compound_727	COc1cc(N=NN(CCS(=O)(=O)[O-])C)ccc1c1ccc(cc1OC)N=NN(CCS(=O)(=O)[O-])C	0.87	1.0
Compound_728	Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1C(=O)O)S(=O)(=O)O	0.95	1.0
Compound_729	Clc1ccc(c(c1)C)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1C	0.4	0.0
Compound_730	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)ccc1Cl)C(=O)Nc1ccccc1	0.2	0.0
Compound_731	N#CC(C(=O)NC(=O)N)(Br)Br	0.24	0.0
Compound_732	CC(C(c1cc(cc(c1O)C(C)C)C(C)C)c1cc(cc(c1O)C(C)C)C(C)C)C	0.99	1.0
Compound_733	N#CN=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=NC#N	0.37	0.0
Compound_734	CCN(CCNC(=O)C(=Cc1cc(OC)c(c(c1)OC)OC)c1ccc(c(c1)OC)OC)CC	0.02	0.0
Compound_735	CCCCCC1(CC)OCC(O1)C	0.86	1.0
Compound_736	C1CC2CC1CC2CO[Si](OCC1CC2CC1CC2)(OCC1CC2CC1CC2)OCC1CC2CC1CC2	0.55	1.0
Compound_737	OCC1OC(CC1OC(=O)c1ccccc1)n1cnc2c1ncnc2O	0.01	0.0
Compound_738	O=C(C1CC2CC1C=C2)CCN1CCCCC1	0.02	0.0
Compound_739	N#Cc1cccc(c1F)Cl	0.94	1.0
Compound_740	COC(=O)C1(C)CCC2=C(C1)C(C)(C)CCC2	0.56	1.0
Compound_741	COCCOCCOCCO[Si](OCCOCCOCCOC)(OCCOCCOCCOC)OCCOCCOCCOC	0.95	1.0
Compound_742	CCOC(=O)C(C(=O)OCC)CCC1CCC(C1(C)C)C	0.78	1.0
Compound_743	O=Cc1ccccc1OC(C(F)F)(F)F	0.97	1.0
Compound_744	O=C1CCC(N1)C(=O)N1CCCC1	0.17	0.0
Compound_745	OCCN(c1ccc(cc1)N=Nc1ccc(cc1N(=O)=O)C(=O)OCC)CCO	0.26	0.0
Compound_746	C1CCN(CC1)CC1CCCO1	0.18	0.0
Compound_747	O=C(NC(C(=O)O)CCCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2	0.01	0.0
Compound_748	OC(=O)C1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2	0.02	0.0
Compound_749	O=C(NC(C(=O)O)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2	0.04	0.0
Compound_750	ClC(=C)C(=O)OCC1CC2CC1C=C2	0.96	1.0
Compound_751	OC1CCN(CC1)c1cccc(c1)C(F)(F)F	0.05	0.0
Compound_752	COc1c(OC)c(OC)ccc1C(C(=O)O)C	0.08	0.0
Compound_753	Cc1cccc2c1N(c1c(S2)cccc1)C([N+](C)(C)C)C	0.06	0.0
Compound_754	CCN(c1ccc2c(c1)[n+](c1ccc(c(c1)S(=O)(=O)[O-])OC)c1c(n2)ccc(c1)Nc1ccc(cc1S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)Nc1cccc(c1)P(=O)([O-])[O-])Cc1cccc(c1)S(=O)(=O)[O-]	0.82	1.0
Compound_755	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)C)CCN(C(=O)C)CCNC(=O)CCCCCCCCCCCCCCCCC	0.09	0.0
Compound_756	CCCCn1c(O)c(N=Nc2ccc(cc2N(=O)=O)C(=O)c2ccccc2Cl)c(c(c1=O)C#N)C	0.13	0.0
Compound_757	OCCC(CCOC(=O)C1CCCCC1C(=O)O)CO	0.24	0.0
Compound_758	CN(CCCN1CC(CC1=O)C(=O)O)C	0.05	0.0
Compound_759	CCCCCCCCC=CCCCCCCCC(=O)NCC[N+](CCNC(=O)CCCCCCCC=CCCCCCCCC)(CCO)C	0.01	0.0
Compound_760	CCCCCCCCCCCCCCOC(C(C(C(OCCCCCCCCCCCCCC)CO)O)OCCCCCCCCCCCCCC)CO	0.64	1.0
Compound_761	CCCCCCCCCCCCC(C(=O)Nc1cc(O)c(cc1Cl)NC(=O)c1ccc(cc1)Cl)Oc1ccc(c(c1)C(C)(C)C)O	0.23	0.0
Compound_762	Cc1ccc2c(c1)[nH]ccc2=O	0.66	1.0
Compound_763	NCc1ccc(cc1)OC(F)(F)F	0.6	1.0
Compound_764	CCC(=O)OC1CC(C)CC(C1)(C)C	0.63	1.0
Compound_765	CCCCOC(=O)COC(=O)CCC	0.71	1.0
Compound_766	O=C(Cc1ccccc1)OC1CC2C(C1(C)CC2)(C)C	0.3	0.0
Compound_767	CCCCCCC1OC1C(=O)OCC	0.82	1.0
Compound_768	CCCCC(c1nccs1)CC	0.93	1.0
Compound_769	CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CCO)(CCO)CCO	0.06	0.0
Compound_770	CCCCC(COCC=Nc1ccccc1C(=O)OCC)CC	0.3	0.0
Compound_771	CC1=C(C)CCCC1C	0.73	1.0
Compound_772	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC	0.17	0.0
Compound_773	CCCCOC(=O)CCC1CCCCC1=O	0.96	1.0
Compound_774	CCC(=O)c1ccc(cc1)OC(F)(F)F	0.98	1.0
Compound_775	CCCCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)Cc1ccccc1	0.14	0.0
Compound_776	CCCCCCCCC=CCCCCCCCC1=NCCN1CCOCCC(=O)[O-]	0.04	0.0
Compound_777	CCCCCCCCCCOCCOCCOP(=O)(OCCOCCOCCCCCCCCCC)O	0.95	1.0
Compound_778	COc1cc(C)ccc1N=NC1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)N)C	0.24	0.0
Compound_779	CCCCCCCCC(COC(=O)CCCCCCC)CCCCCC	0.9	1.0
Compound_780	O=C(N(C)C)Nc1ccc(cc1)[N+](C)(C)C	0.5	0.0
Compound_781	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)[N+](C)(C)C	0.66	1.0
Compound_782	CCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCC	0.94	1.0
Compound_783	CCCCCCCCC=CCCCCCCCCc1c(N)nc(nc1N)N	0.37	0.0
Compound_784	CCC=CCCCCCOC(OCC)C	0.92	1.0
Compound_785	O=C(Nc1ccc(cc1)NC(=O)OCC1OC1)OCC1OC1	0.36	0.0
Compound_786	O=C1C=CC2(C(=C1)C(F)CC1C2(F)C(O)CC2(C1CC(C2(O)C(=O)COC(=O)c1ccncc1)C)C)C	0.09	0.0
Compound_787	OC(=O)CNC(=O)C(SC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C	0.0	0.0
Compound_788	CCC=CCC(CC#C)O	0.78	1.0
Compound_789	OCCN(c1ccc(cc1)C1=[N+](C)c2c3c1cccc3c(cc2)Cl)CC	0.22	0.0
Compound_790	CC(Nc1nc(SNC(C)(C)C)nc(n1)SNC(C)(C)C)(C)C	0.75	1.0
Compound_791	OC1C2(C)CCC3C1(C)CCCC3C2	0.31	0.0
Compound_792	CC(=O)Nc1cccc2c1c(N=Nc1cc(cc(c1O)Cl)S(=O)(=O)[O-])c(cc2)O	0.91	1.0
Compound_793	COc1cc(ccc1N=NC1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)N)C)N(=O)=O	0.26	0.0
Compound_794	OCCNc1nc(nc(n1)Cl)Nc1ccc(c2c1c(O)c(N=Nc1ccccc1S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.75	1.0
Compound_795	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c2cccc(c2cc1)NCc1ccccc1)CC	0.34	0.0
Compound_796	CC1CCOC(O1)(C)CCC=C(C)C	0.21	0.0
Compound_797	Clc1ccc(c(c1)N(=O)=O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O	0.49	0.0
Compound_798	CCOC(=O)CC1(O)CCCCCCCCCCC1	0.91	1.0
Compound_799	C1CCCCCC2C(CCCC1)OCC2	0.77	1.0
Compound_800	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCCCCCC	0.35	0.0
Compound_801	CCC(N[Si](NC(CC)C)(NC(CC)C)C=C)C	0.65	1.0
Compound_802	COCCO[Si](OCCOC)(OCCOC)CCCC#N	0.95	1.0
Compound_803	C=CCOC(C(OCCC[Si](OCC)(OCC)OCC)OCCC[Si](OCC)(OCC)OCC)OCCC[Si](OCC)(OCC)OCC	0.97	1.0
Compound_804	CC(CN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3cccc(c3)S(=O)(=O)[O-])nc(n2)N(CC(O)C)CC(O)C)nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])CC(O)C)O	0.27	0.0
Compound_805	O=C=NC1CCC(CC1)Cc1cccc(c1C)N=C=O	0.31	0.0
Compound_806	CCCCOC(=O)c1snc(c1N)c1cccc(c1)C(F)(F)F	0.31	0.0
Compound_807	COc1cc(N=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)c(cc1N=Nc1ccc(cc1)N(c1nc(Cl)nc(n1)Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)C)C	0.92	1.0
Compound_808	COc1cc(ccc1F)C(=O)c1ccc(cc1)F	0.96	1.0
Compound_809	CC1=NN(C(=O)C1N=Nc1ccc(cc1O)N(=O)=O)c1cc(ccc1Cl)S(=O)(=O)[O-]	0.85	1.0
Compound_810	CCCCCCCCC=CCCCCCCCC(=O)N(CC(=O)[O-])CCN(CC(=O)[O-])CCO	0.14	0.0
Compound_811	CCCC(C=CC(=O)CC)C	0.67	1.0
Compound_812	CC(N(c1ccccc1)c1ccc(cc1)C(c1ccccc1)C)c1ccccc1	0.96	1.0
Compound_813	COc1ccc2c(c1)[n+](CC)c(o2)C=C(C=c1oc2c(n1CC)cc(cc2)OC)CC	0.03	0.0
Compound_814	O=C1CCC(N1)C(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.07	0.0
Compound_815	CC(c1cccs1)S	0.89	1.0
Compound_816	CCN(c1ccc(c(c1)F)C=NN(c1cccc2c1cccc2)c1ccccc1)CC	0.12	0.0
Compound_817	Clc1cc(ccc1C=NN(c1cccc2c1cccc2)c1ccccc1)N1CCCC1	0.17	0.0
Compound_818	CCCCCCC1CC(=O)CCC1C(=O)OCC	0.88	1.0
Compound_819	CCCCCCCC[Si](OC)(C)C	0.99	1.0
Compound_820	CCC(c1ccc(cc1)Oc1ccccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)(C)C	0.94	1.0
Compound_821	CCCC(CCC1OC(C)CC(O1)(C)C)O	0.45	0.0
Compound_822	COc1cc(ccc1O)C1OCC(O1)C	0.67	1.0
Compound_823	CCCC=CC=Nc1ccccc1C(=O)OC	0.68	1.0
Compound_824	CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC(CCCCCC)O	0.26	0.0
Compound_825	OCCN(c1nc(Nc2ccc(cc2)N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])nc(n1)Nc1ccc(cc1)N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])CCO	0.43	0.0
Compound_826	[O-]S(=O)(=O)c1cc(N=Nc2cc(N=Nc3ccc(cc3)N(=O)=O)c(cc2O)O)c2c(c1)cc(c(c2O)N=Nc1cc(cc(c1O)N(=O)=O)N(=O)=O)S(=O)(=O)[O-]	0.97	1.0
Compound_827	COc1ccc(cc1N=NC1C(=NN(C1=O)C(=N)N)C)C	0.16	0.0
Compound_828	CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC(O)C	0.26	0.0
Compound_829	CCCC[Sn](O[Si](O[Si](O[Si](O[Si](O)(O)O)(O)O)(O)O)(O)O)(CCCC)CCCC	0.91	1.0
Compound_830	ClCCS(=O)(=O)c1cccc(c1)NC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.89	1.0
Compound_831	O=C(Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-])Nc1cccc(c1)S(=O)(=O)CCSS(=O)(=O)[O-]	0.92	1.0
Compound_832	C=CCN1C(=S)SC(=CC=c2n(C)nnn2C)C1=O	0.17	0.0
Compound_833	CCCCCCCCC=CCCCCCCCC(=O)NCCNCCNCCN	0.38	0.0
Compound_834	CCCCCC=CCC=CCCCCCCCC(=O)NCCNCCNCCNCCN	0.38	0.0
Compound_835	CCC=CCC(CC#CC(=O)O)O	0.25	0.0
Compound_836	CCC=CCC(CC=CC(=O)O)O	0.39	0.0
Compound_837	CCCCCCCCC(OC(=O)C)C=C	0.98	1.0
Compound_838	CCCCCC(CCC=O)C	0.93	1.0
Compound_839	CCC=CCC(OC(=O)C)C	0.85	1.0
Compound_840	CC(CC(OCc1ccccc1)OCc1ccccc1)CCC=C(C)C	0.64	1.0
Compound_841	CC(OC(=O)C1CCCCC1C(=O)[O-])COC(=O)C1CCCCC1C(=O)O	0.33	0.0
Compound_842	CCCCCCCCC=CCCCCCCCCN1CC(=O)N=C1N	0.08	0.0
Compound_843	O=C(NCc1ccccc1)CCCCCCCCCCN1CCCC1	0.09	0.0
Compound_844	CCOC(=O)C(C(=O)OCC)C(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)C(C(=O)OCC)C(=O)OCC)c(=O)n(c1=O)CCCCCCNC(=O)C(C(=O)OCC)C(=O)OCC	0.01	0.0
Compound_845	CCOC(=O)C(C(=O)NCC1(C)CC(NC(=O)C(C(=O)OCC)C(=O)C)CC(C1)(C)C)C(=O)C	0.03	0.0
Compound_846	CC=CCCCC(O)(C)C	0.15	0.0
Compound_847	CCC(=O)C1CC(=CCC1C)CCC=C(C)C	0.18	0.0
Compound_848	CCCCCCCCCCCC1N(CC[N+]1(CCO)CC(=O)O)CC(=O)O	0.01	0.0
Compound_849	CC(c1ccccc1C(OOC(C)(C)C)(C)C)C	0.92	1.0
Compound_850	CCCCN1CCCC1=C1SC(=S)N(C1=O)CC	0.02	0.0
Compound_851	CCCCCCCC1=NNC(=O)C1CCCCCC	0.07	0.0
Compound_852	CCCCC(C(=O)Nc1cc(O)c(cc1N)NC(=O)Nc1ccc(cc1)C#N)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.11	0.0
Compound_853	OC(CN1CCNC1=O)COCC=C	0.02	0.0
Compound_854	NC(=O)NCC(COCC=C)O	0.09	0.0
Compound_855	CCCCCCCCCCCCCCC(S(=O)(=O)O)C(=O)Nc1ccc2c(c1)[nH][nH]c2=O	0.29	0.0
Compound_856	CCCCCCCCC=CCCCCCCCC(=O)CCNC(=O)c1ccccc1C(=O)[O-]	0.03	0.0
Compound_857	[O-]C(=O)c1ccccc1NS(=O)(=O)c1ccccc1	0.42	0.0
Compound_858	CCCCCCCCCC[NH+]1CCN(C1)Cc1ccccc1	0.38	0.0
Compound_859	COC(=O)CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)CC	0.44	0.0
Compound_860	Oc1ccc(c(c1)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_861	Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_862	C=CCC(C(C(=O)[O-])(CC=C)CC=C)(C(=O)OCC(C)C)CC=C	0.62	1.0
Compound_863	Oc1c(N=Nc2ccccc2S(=O)(=O)[O-])c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_864	N#CCCNCC1(C)CC(NCCC#N)CC(C1)(C)C	0.06	0.0
Compound_865	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)S(=O)(=O)O)nc(n2)N2CCOCC2)nc(n1)N1CCOCC1)CCO	0.13	0.0
Compound_866	BrCC(C(=O)Nc1ccc(c(c1)NC(=O)N)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)Br	0.89	1.0
Compound_867	O=Cc1cccc(c1)N=NC1C(=NN(C1=O)c1cc(ccc1Cl)S(=O)(=O)[O-])C	0.77	1.0
Compound_868	Clc1ccccc1Sc1ccccc1[S+](c1ccccc1Cl)c1ccccc1	0.96	1.0
Compound_869	c1ccc(cc1)Sc1ccccc1[S+](c1ccccc1)c1ccccc1	0.95	1.0
Compound_870	CC1COCCOCCOCCOCCO1	0.96	1.0
Compound_871	CCC(C(=O)Cl)CCCCCC(=O)Cl	0.98	1.0
Compound_872	CCCCC(COC(=O)c1ccc(cc1C(=O)O)C(=O)O)CC	0.51	1.0
Compound_873	OC(CN(CCN=C(CC(C)C)C)CCN=C(CC(C)C)C)COc1ccccc1	0.05	0.0
Compound_874	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)Nc1ccccc1Cl)CCC(C)C	0.37	0.0
Compound_875	O=C1OC2(c3c1cccc3)c1cc(C)c(c(c1Oc1c2cc(C)c(c1I)O)I)O	0.97	1.0
Compound_876	CC=CC(=O)c1cc(ccc1C)C(C)(C)C	0.98	1.0
Compound_877	CC=CC(=O)C1=C(C)CC2C(C1)C2(C)C	0.89	1.0
Compound_878	CCn1c(O)c(N=Nc2cc(Nc3nc(Nc4ccc(c(c4)S(=O)(=O)O)C=Cc4ccc(cc4S(=O)(=O)O)Nc4nc(Cl)nc(n4)Nc4cc(N=Nc5c(C)c(C(=O)N)c(=O)n(c5O)CC)c(cc4S(=O)(=O)O)S(=O)(=O)O)nc(n3)Cl)c(cc2S(=O)(=O)O)S(=O)(=O)O)c(c(c1=O)C(=O)N)C	0.21	0.0
Compound_879	CCCCCCCCCCCCOCC(C[N+](CCOC(=O)C(=C)C)(C)C)O	0.11	0.0
Compound_880	CCCCCCCC(COC(=O)C=C)C	1.0	1.0
Compound_881	CCCCCCCCCC(COC(=O)C=C)C	1.0	1.0
Compound_882	CCCCCCCCCCCCC(COC(=O)C=C)C	1.0	1.0
Compound_883	OCC(C(C(C(C(=O)N(CC)CC)O)O)O)O	0.08	0.0
Compound_884	OCC1CCC2=C(C1)C(C)(C)CCC2	0.17	0.0
Compound_885	CCCCCCC1=CC(=O)CCC1C(=O)OCC	0.52	1.0
Compound_886	Oc1cccc2c1ccc(c2)S(=O)(=O)[O-]	0.7	1.0
Compound_887	CC[N+](CC[N+](CCOC(=O)C(=C)C)(C)C)(CC)C	0.09	0.0
Compound_888	CCCCCCCCCCCCCCCCCC(=O)N(CCN(CC(=O)O)CC(=O)[O-])CCO	0.07	0.0
Compound_889	CC[N+](CC(OC(=O)C=C)C)(CC)C	0.14	0.0
Compound_890	CCCCC(Cc1ccc2c(c1O)nccc2)CC	0.78	1.0
Compound_891	COC(OCC#C)(C)C	0.8	1.0
Compound_892	OC(=O)CCCCC(=O)OCC1CCCO1	0.29	0.0
Compound_893	Clc1ccc(c(c1)Cl)C1(OCC(O1)COC(=O)c1ccccc1)Cn1cncc1	0.13	0.0
Compound_894	CCC=CCCOC(=O)C1CCCC1=O	0.93	1.0
Compound_895	CCCCCCCCCC(CC(OCC)OC)OC	0.67	1.0
Compound_896	CCOC=CCCCC=CCC	0.96	1.0
Compound_897	CCCCCC1=CCC(C(=O)O1)C(=O)O	0.38	0.0
Compound_898	Clc1ccccc1OS(=O)(=O)c1ccccc1N(=O)=O	0.97	1.0
Compound_899	N#Cc1cc(cc(c1N=Nc1ccc(cc1C)N(CC)CC)Br)N(=O)=O	0.96	1.0
Compound_900	CCN(c1ccc(c(c1)C)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CC	0.97	1.0
Compound_901	Oc1ccc(cc1)N=Nc1ccc(c(c1)C)N=Nc1ccc(cc1)S(=O)(=O)N(C)C	0.69	1.0
Compound_902	O=C=NC1CCC(CC1)CC1CCCC(C1C)N=C=O	0.23	0.0
Compound_903	CCOC(=O)C1OC1c1ccc(cc1)C(C)C	0.77	1.0
Compound_904	CC(=O)SC(C1CC=C(C(=O)C1)C)(C)C	0.52	1.0
Compound_905	O=C1CCC(CC1C)C1CCCC1	0.72	1.0
Compound_906	COc1cc(NC(=O)C)c(cc1C(=O)O)S(=O)(=O)CC	0.15	0.0
Compound_907	CCCCCCCCCCCCCCCC[N+](CCC[Si](OCC)(OCC)OCC)(C)C	0.83	1.0
Compound_908	CC(CC(C)(C)C)CCON=O	0.69	1.0
Compound_909	CCCCOC(=O)c1ccc(cc1)C(C)(C)C	0.92	1.0
Compound_910	CC(CC(=NCCCCC(C(N=C(CC(C)C)C)(C)C)C)C)C	0.32	0.0
Compound_911	O=CCC1=CC=C(CC1)C(C)C	0.16	0.0
Compound_912	O=C(C(C)C)OC1C=CC2C1C1CCC2C1	0.97	1.0
Compound_913	NCC1OC(=O)CCC(=O)OC(c2ccc1cc2)CN	0.02	0.0
Compound_914	CCCCCC(=O)Oc1ccccc1OC(=O)CCCCC	0.94	1.0
Compound_915	c1ccc(cc1)CC(OCCc1ccccc1)OCCc1ccccc1	0.97	1.0
Compound_916	CCCCCCCCP(=O)(OCC(CCCC)CC)O	0.93	1.0
Compound_917	NCCNCCNCCNC(=O)CCCCCCCC=CCC=CCC=CCC	0.32	0.0
Compound_918	CCCCCC1CC(=CC(O1)C)C	0.92	1.0
Compound_919	COc1ccc(cc1N=Nc1cc(N)cc(c1)N)N=Nc1ccc(cc1N)N	0.59	1.0
Compound_920	CC(COC(=O)C=CC(=O)NCCN1CCNC1=O)O	0.01	0.0
Compound_921	Cc1ccc(c(c1)C)n1c(=O)c2cc(c(c3c2c(c1=O)ccc3)N)S(=O)(=O)O	0.11	0.0
Compound_922	COc1ccc(cc1N=Nc1c(O)c2c(cc1S(=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-]	0.89	1.0
Compound_923	CC(CC(C(OC(=O)C(C)C)O)(C)C)C	0.64	1.0
Compound_924	[O-]S(=O)(=O)C1(C)CC=Cc2c1cccc2	0.91	1.0
Compound_925	C=CCOCC(COS(=O)(=O)[O-])O	0.12	0.0
Compound_926	CCCCCCCCCCCCCC(S(=O)(=O)[O-])O	0.5	0.0
Compound_927	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](CC(CS(=O)(=O)[O-])O)(C)C	0.11	0.0
Compound_928	COC1(C)C(=CC2C1C1CCC2C1)C	0.92	1.0
Compound_929	O=C=NC1CCC(CC1)Cc1cc(C)ccc1N=C=O	0.32	0.0
Compound_930	O=C1CCC(N1)C(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.07	0.0
Compound_931	Nc1ccc(c(c1)O)N=Nc1ccc(cc1)NC(=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.96	1.0
Compound_932	OCCNc1nc(nc(n1)NCCO)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.85	1.0
Compound_933	CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CCOC(=O)CCCCCCCC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CC	0.85	1.0
Compound_934	NCCNCCNCCNCCNC(=O)CCCCCCCC=CCC=CCC=CCC	0.32	0.0
Compound_935	CCOC(=O)CCC1CCCCC1O	0.82	1.0
Compound_936	CCCC=CCCC(OCC)OCC	0.94	1.0
Compound_937	CCOc1cc(N=Nc2ccc(c(c2)S(=O)(=O)O)Cl)c(cc1NC(=O)Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)C	0.93	1.0
Compound_938	CC(=O)Nc1ccc(c(c1)C(=O)O)N=NC(C(=O)Nc1ccc(cc1C)c1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1C(=O)O)NC(=O)C)C(=O)C	0.08	0.0
Compound_939	CCCCCCCCCCCCCCCOCC1CO1	0.97	1.0
Compound_940	CCN(c1ccc(cc1)N=NC1=N[NH+](C(N1C)c1ccccc1)Cc1ccccc1)CC	0.09	0.0
Compound_941	CCCCCCCCCC=CCC1OC1	0.95	1.0
Compound_942	Oc1cc(O)c(cc1N=Nc1ccc(cc1)NC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1cc(N=Nc2cccc(c2)S(=O)(=O)O)ccc1O	0.83	1.0
Compound_943	CC(=CC1OCCS1)CCC=C(C)C	0.51	1.0
Compound_944	CC1CC2C(C1(C)O)C1CC2CC1	0.29	0.0
Compound_945	O=C1C2C3CCC(C2CC1(C)C)C3	0.73	1.0
Compound_946	CCCCCCC(C=C)Cl	0.99	1.0
Compound_947	O=C=NC1CCC(CC1)CC1CCC(C(C1)C)N=C=O	0.35	0.0
Compound_948	CCCCCCC(SCc1ccco1)SCc1ccco1	0.96	1.0
Compound_949	CC(CCCC(C)C)CCOC(=O)C(=O)OCCC(CCCC(C)C)C	0.47	0.0
Compound_950	CC(=O)Oc1cc(OC(=O)C)c2c(c1)OC(=C(C2OC(=O)C)OC1C([O-])OC(C(C1O)O)COC1OC(C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C	0.24	0.0
Compound_951	CCCCCCCCCCCCCCCCOc1ccc(cc1S(=O)(=O)[O-])C(=O)C	0.72	1.0
Compound_952	C=CCC1CC2CC1C1C2CC(=O)C(C1)C	0.99	1.0
Compound_953	CCNC(=S)N(C(=S)SCCCS(=O)(=O)[O-])CC	0.33	0.0
Compound_954	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)(CC(=O)O)O	0.26	0.0
Compound_955	CCCCOC(COC(COC(COC(CO)C)C)C)C	0.85	1.0
Compound_956	OCCN1CCN(CC1)C1Cc2ccc(cc2Sc2c1cc(cc2)C(C)C)F	0.01	0.0
Compound_957	COC(=O)CCCC(=O)OCCS[Sn](SCCOC(=O)CCCC(=O)OC)(SCCOC(=O)CCCC(=O)OC)C	0.86	1.0
Compound_958	CCCC[Sn](OC(=O)CCC(=O)OCCN(C)C)(OC(=O)CCC(=O)OCCN(C)C)CCCC	0.2	0.0
Compound_959	O=C1CCCCCCCCCCC=CCCCO1	0.96	1.0
Compound_960	Cc1cc(ccc1N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc(c(c1)C(=O)O)O	0.92	1.0
Compound_961	CC1CCOC(O1)C1C2CCC(C1C)C2	0.87	1.0
Compound_962	CC(=O)OC1CC(C)(C)CC2(C1CC2)C	0.57	1.0
Compound_963	CC(=CC1CC2CC1C=C2)COC(=O)C	0.82	1.0
Compound_964	O=C(Cc1ccccc1)OC(C=CC1=C(C)CCCC1(C)C)C	0.45	0.0
Compound_965	CCCC[Sn](SCCOC(=O)CCCC(=O)OC)(SCCOC(=O)CCCC(=O)OC)SCCOC(=O)CCCC(=O)OC	0.94	1.0
Compound_966	CCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC	0.71	1.0
Compound_967	CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC	0.63	1.0
Compound_968	COc1cc(N)c(cc1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1cccc(c1)S(=O)(=O)[O-])OC	0.99	1.0
Compound_969	COc1cc(N=Nc2ccc(c3c2cc(cc3)S(=O)(=O)[O-])N=Nc2cccc(c2)S(=O)(=O)[O-])c(cc1N=Nc1c(O)cc(c2c1ccc(c2)NC(=O)c1ccc(cc1)N)S(=O)(=O)[O-])OC	0.97	1.0
Compound_970	CC(COC(C=C(CCC=C(C)C)C)OCC(O)C)O	0.2	0.0
Compound_971	ClCCCC(CNC(=O)c1cc(cc2c1OCCO2)S(=O)(=O)NC)Cl	0.06	0.0
Compound_972	CCC(c1ccc(cc1)SN1Cc2c(C1=O)cccc2)C(=O)[O-]	0.48	0.0
Compound_973	CC=C(C(=O)OCCCC(C)C)C	0.58	1.0
Compound_974	CC(=CC(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)CCC=C(C)C	0.41	0.0
Compound_975	CCOC(=O)C(C1CC(CCC1=O)C(C)(C)C)C	0.73	1.0
Compound_976	CCCCCCCCCCCCCCCCCC(=O)NCCN(CCC(=O)N)CCN(CCC(=O)N)CCC(=O)N	0.04	0.0
Compound_977	CCOc1ccc(cc1C)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)[O-]	0.99	1.0
Compound_978	CC(=O)C1(C)CC=CC(C1)(C)C	0.76	1.0
Compound_979	CCCC(C(Cc1cccc(c1)Oc1ccccc1)C)C(CCC)C	0.83	1.0
Compound_980	COc1ccc2c(c1)c(NCCCNCCCNCCC[n+]1c3cc(N)ccc3c3c(c1c1ccccc1)cc(cc3)N)c1c(n2)cc(cc1)Cl	0.22	0.0
Compound_981	CCC(COC(=O)c1ccccc1C(=O)OCC(CC)C)C	0.85	1.0
Compound_982	CCCCCCCCNCCCNC(=O)C(C(C(C(CO)O)O)O)O	0.04	0.0
Compound_983	COC(=O)CCNc1cccc(c1)NC(=O)C	0.02	0.0
Compound_984	CCN(c1cc(ccc1OC)NC(=O)C)CCC(=O)OC	0.1	0.0
Compound_985	CC(CCC=C(C)C)CCOC(=O)COc1ccccc1	0.24	0.0
Compound_986	CCCCCCCCCCCCCC(=O)OCC(CC)C	0.9	1.0
Compound_987	CCC(COC(=O)CCCCCCCCC(=O)OCC(CC)C)C	0.46	0.0
Compound_988	COc1ccc2c(c1O)c1cc(OC)ccc1CCN(C(C2)CCc1ccccc1)C	0.04	0.0
Compound_989	CCC(=O)OCCS(=O)(=O)c1ccc(c(c1)N1N=C(C(C1=O)N=Nc1ccccc1N(=O)=O)C)OC	0.3	0.0
Compound_990	Nc1cccc(c1)C(=O)Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1C(=O)O)N=Nc1ccccc1	0.97	1.0
Compound_991	CCCCCCCCCc1nnc([nH]1)N	0.76	1.0
Compound_992	Clc1nc(nc(n1)Cl)Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1cc(C)c(cc1C)N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_993	COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc1Nc1nc(Cl)nc(n1)Cl)C	0.99	1.0
Compound_994	CCCN(C(=O)C1CCC(=O)N1C(=O)c1ccc(cc1)Cl)CCC	0.41	0.0
Compound_995	CCOC(=O)C(Oc1ccc(cc1)C(C)(C)C)C	0.68	1.0
Compound_996	CCCCCCCCCCCCCCCC(=O)OCC(CC)C	0.9	1.0
Compound_997	BrCCc1ccccc1C(F)(F)F	0.92	1.0
Compound_998	OCCc1ccccc1C(F)(F)F	0.5	0.0
Compound_999	CCCCCCCCCCCCCCCCCC1N(C)CC[NH+]1CCN	0.07	0.0
Compound_1000	CCCCCCCCCCCCCCCC1N(C)CC[NH+]1CCN	0.07	0.0