Index	SMILES	Probability	Label
Compound_1	OCCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.03	0.0
Compound_2	CCCCN(c1nc2Oc3cc(ccc3C3(c2c(n1)c1ccccc1)OC(=O)c1c3cccc1)N(CC)CC)CCCC	0.02	0.0
Compound_3	CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_4	CCCCCC1CCCOC1=O	0.92	1.0
Compound_5	[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-])N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.93	1.0
Compound_6	Nc1ccc2c(c1N=Nc1ccccc1S(=O)(=O)N(C1CCCCC1)C)c(O)cc(c2)S(=O)(=O)[O-]	0.69	1.0
Compound_7	CCC[n+]1ccc(c2c1cccc2)C	0.57	1.0
Compound_8	CN(CCOC(=O)CCCCC(=O)OCCN(C)C)C	0.18	0.0
Compound_9	ClCCS(=O)(=O)CC[NH2+]CCS(=O)(=O)CCCl	0.22	0.0
Compound_10	Oc1ccc(c(c1)O)C(O)C	0.91	1.0
Compound_11	O=C(Cc1ccccc1)Cc1cccc(c1)C(F)(F)F	0.86	1.0
Compound_12	OC(CN(c1ccccc1)C)CNC(=O)c1ccccc1F	0.04	0.0
Compound_13	O=C(CN1CCCC1=O)NNC(=O)CN1CCCC1=O	0.03	0.0
Compound_14	OCC(COCC(CBr)Br)O	0.76	1.0
Compound_15	O=C1NC2(OC1C)CCCCC2Oc1cccc(c1)Cl	0.14	0.0
Compound_16	Oc1ccc(cc1)C(c1ccccc1O)c1ccc(cc1)O	1.0	1.0
Compound_17	COC1CC(OC2CCC3(C(C2)CCC2C3CC(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC)C	0.14	0.0
Compound_18	CCCC(CCO)SC	0.97	1.0
Compound_19	O=CC(N(C(C1CCNC(=N1)N)(C(=O)N)CC(C)C)C(=O)CNC(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1	0.01	0.0
Compound_20	O=CC(N(C(C1CCNC(=N1)N)(C(CC)C)C(=O)N)C(=O)CNC(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1	0.0	0.0
Compound_21	C=CC=CCCCCCCCCOC(=O)C	0.96	1.0
Compound_22	ON=C(C1CC1)C	0.33	0.0
Compound_23	CN(c1ccc(cc1)N=Nc1ncnn1C)Cc1ccccc1	0.19	0.0
Compound_24	CCCCC(COCC(OS(=O)(=O)[O-])COCC(CCCC)CC)CC	0.77	1.0
Compound_25	CC1CCC(=C1)C	0.57	1.0
Compound_26	CCNc1ccc(c(c1)C)[N+]#N	0.63	1.0
Compound_27	CCC(S(=O)(=O)[O-])OCCOCCOCCOC(S(=O)(=O)[O-])CC	0.58	1.0
Compound_28	CCCCCCCCCCCCC(C(=O)O)CC(=O)OC(CO)C	0.24	0.0
Compound_29	COC(=O)CC(=CC(=O)OC)C	0.6	1.0
Compound_30	N#CC(c1cccc(c1)Oc1ccccc1)O	0.96	1.0
Compound_31	CC(COC(=O)C1CCC(=O)N1)O	0.01	0.0
Compound_32	CCCCCCCCCCCCCCCCCCOOC(=O)C(=O)OOCCCCCCCCCCCCCCCCCC	0.88	1.0
Compound_33	COC(COC(COB(OCC(OCC(OC)C)C)OCC(OCC(OC)C)C)C)C	0.95	1.0
Compound_34	Fc1ccc(cc1)C(=O)C1CCN(CC1)CCCn1c(=O)[nH]c2c1ccc(c2)Cl	0.01	0.0
Compound_35	CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)CCCCN	0.02	0.0
Compound_36	COc1ccc(cc1)NN=C1CC(C)CCC1=O	0.1	0.0
Compound_37	COc1ccc2c(c1)c1C(C)CCC(=O)c1[nH]2	0.46	0.0
Compound_38	CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1cccc(c1)P(=O)(O)O)S(=O)(=O)O	0.59	1.0
Compound_39	CCC[Si](n1cncc1)(C)C	0.56	1.0
Compound_40	COC1C=CC(O1)(OC)C(=O)OC	0.61	1.0
Compound_41	CCCC1CCC(CC1)C(=O)Oc1ccc(cc1)C#N	0.96	1.0
Compound_42	O=C(Nc1c(I)cc(c(c1I)C(=O)O)I)CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I	0.02	0.0
Compound_43	CCOC(=O)C1C(=CC(CC1(C)C)O)C	0.34	0.0
Compound_44	CCCCCCCCCCCCOCCOCCOCCOC(=O)CC(S(=O)(=O)[O-])C(=O)[O-]	0.54	1.0
Compound_45	CSc1nn2c(n1)nc(cc2O)C	0.52	1.0
Compound_46	CCCCCCCOc1ccc(cc1)C(=O)Cl	0.93	1.0
Compound_47	CC(c1ccccc1OCC1CO1)(C)C	0.84	1.0
Compound_48	CCOC(=O)C(SC)C	0.91	1.0
Compound_49	CCCCCCCCCCCCCCCCOc1ccc(cc1NC(=O)CC(=O)C(C)(C)C)S(=O)(=O)NC	0.34	0.0
Compound_50	CCCCCCCCCCCCC(C(=O)O)Oc1ccc(c(c1)CC(C)C)OC(=O)C	0.56	1.0
Compound_51	COc1cc(ccc1N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.97	1.0
Compound_52	Cn1oc(=O)c(c1c1ccccc1)C=CC1N(C)c2c([NH+]1C)nc1c(n2)cccc1	0.04	0.0
Compound_53	CCCCCCCCCCCCCCC=CC=C[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.24	0.0
Compound_54	Nc1ccc(cc1)c1nc2c(s1)c(cc(c2)C)S(=O)(=O)[O-]	0.99	1.0
Compound_55	COCC(c1ccccc1)C	0.91	1.0
Compound_56	CCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCC	0.77	1.0
Compound_57	COc1cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(cc1OC)Br	0.01	0.0
Compound_58	CCC1CC(=C(C1=O)O)C	0.22	0.0
Compound_59	O=CC(C(C(C(OC(=O)C)COC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	0.54	1.0
Compound_60	O=C(c1cc2ccccc2c(c1O)N=Nc1ccccc1N(=O)=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.19	0.0
Compound_61	C=C1CC(=C)C[N+](C1)(C)C	0.05	0.0
Compound_62	[O-]S(=O)(=O)C(CC(S(=O)(=O)[O-])c1ccccc1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.11	0.0
Compound_63	OCCC1C(C)CCC2C1(C)CCCC2(C)C	0.44	0.0
Compound_64	CCCCCCCCCCCCCCCCCC(OS(=O)(=O)[O-])OC(=O)C	0.24	0.0
Compound_65	O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.97	1.0
Compound_66	CCc1cccc2c1C(O)c1c(C2O)cccc1	0.99	1.0
Compound_67	O=CC1CC(=CCC1C)CCC=C(C)C	0.13	0.0
Compound_68	CCOC(=Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)OC)CC	0.55	1.0
Compound_69	Clc1ccc(cc1Cl)[NH2+]C(=N)N	0.33	0.0
Compound_70	CC(c1ccccc1)COC(=O)C(C)C	0.78	1.0
Compound_71	CCOc1cc([N+]#N)c(cc1N(CC)CC)OCC	0.23	0.0
Compound_72	O=C(C(=C)C)OCC(OP(=O)(O)O)COC(=O)C(=C)C	0.28	0.0
Compound_73	CCCCCCCCCOC(=O)COc1ccc(cc1C)Cl	0.85	1.0
Compound_74	CCOC(=O)C1C2C=CC(C1C)C2	0.82	1.0
Compound_75	COC1CCCC(C1O)C1CC2C(C1(C)CC2)(C)C	0.16	0.0
Compound_76	[O-]CCCCC	0.93	1.0
Compound_77	COc1ccc2c(c1)ccc(c2)CC(O)C	0.85	1.0
Compound_78	O=C1C(C)C(=NN1c1ccccc1)NC(=O)C(=C)C	0.17	0.0
Compound_79	C1COC2(O1)CCN(CC2)Cc1ccccc1	0.01	0.0
Compound_80	CC(=Cc1sc2c([n+]1CCCCS(=O)(=O)[O-])cccc2)C=c1sc2c(n1CCCCS(=O)(=O)[O-])cccc2	0.51	1.0
Compound_81	CCCCOC(=O)C1CC=CCC1C(=O)OCCCC	0.88	1.0
Compound_82	ClCCOP(OCCCl)Cl	0.97	1.0
Compound_83	CCOC(OCC=C(CCC=C(C)C)C)C	0.75	1.0
Compound_84	CC(=CCCC1=CCC(CC1)(C)C(=O)C)C	0.62	1.0
Compound_85	CCOC(=O)NC#N	0.33	0.0
Compound_86	COC(=O)C=C(O[Si](C)(C)C)C	0.79	1.0
Compound_87	COc1cc(OC)ccc1N=Nc1c(O)ccc2c1cccc2	0.42	0.0
Compound_88	CCCCCCC(OC(=O)C)CCOC(=O)C	0.23	0.0
Compound_89	N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1cccc2c1C(=O)N(C2=O)c1ccc(cc1)C)NCCCOCCOc1ccccc1	0.0	0.0
Compound_90	CC(=CCn1ccc2c1cccc2)CCC=C(C)C	0.45	0.0
Compound_91	BrCC(C(=O)OC(C(Br)(Br)Br)Cl)Br	0.98	1.0
Compound_92	COC(C(C(F)(F)F)(F)F)O	0.93	1.0
Compound_93	CCC1CCCCN(C1=O)C	0.35	0.0
Compound_94	OC1CC(OC1COP(=O)(OP(=O)(CP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_95	CCCCCCCCCCCCCCCCC(c1cc(O)c(cc1O)S(=O)(=O)[O-])C	0.52	1.0
Compound_96	CC(=O)OC(=CC(=O)C)C	0.35	0.0
Compound_97	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1ccc(cc1)OS(=O)(=O)c1cccc(c1)C(=O)[O-]	0.99	1.0
Compound_98	CCC=CCCC(=O)CCC=O	0.87	1.0
Compound_99	CCN(CC=C(CCCC(C)C)C)CC	0.46	0.0
Compound_100	CCN(CCC[Si](OC)(OC)OC)CC	0.16	0.0
Compound_101	O=C(OCC1OC1)CCC1(CCC(=O)OCC2OC2)CCCC(C1)(CCC(=O)OCC1OC1)CCC(=O)OCC1OC1	0.77	1.0
Compound_102	O=C1CCC(O1)c1ccc(cc1)F	0.9	1.0
Compound_103	O=CC(NC(=O)C(C1CCNC(=N1)N)(NC(=O)CNC(=O)NC(C(=O)O)CC(C)C)CCC(=O)N)C	0.01	0.0
Compound_104	OCC(C(C(C(C(=O)NCCCN(C)C)O)O)O)O	0.03	0.0
Compound_105	CCCC[Sn](OC(=O)C=CC(=O)OCCCCCCCC)(OC(=O)C=CC(=O)OCCCCCCCC)OC(=O)C=CC(=O)OCCCCCCCC	0.96	1.0
Compound_106	NC(C1=CCC=CC1)C(=O)Cl	0.39	0.0
Compound_107	FC(S(=O)(=O)O)F	0.96	1.0
Compound_108	O=P(Oc1ccccc1C(c1ccccc1)(C)C)(Oc1ccccc1C(c1ccccc1)(C)C)Oc1ccccc1	0.98	1.0
Compound_109	OCCOS(=O)(=O)CC(NC(=O)C=C)(C)C	0.29	0.0
Compound_110	CCOC(=O)CCCCCCC(C(=O)OCC)N	0.13	0.0
Compound_111	CCN(S(=O)(=O)c1cc(ccc1C)N=Cc1ccc(cc1)N(C)C)c1ccccc1	0.66	1.0
Compound_112	CC[N+](CCOC(=O)C(=C)C)(CC)C	0.22	0.0
Compound_113	CC(CC1OCC=C(C1)C)C	0.1	0.0
Compound_114	O=C(C1CCC(=O)N1)Oc1c(Cl)cc(cc1Cl)Cl	0.11	0.0
Compound_115	ClC(c1ccccc1)(c1ccc(cc1)N(=O)=O)Cl	0.86	1.0
Compound_116	COCCNC(=O)COC1=CCC(c2c1cccc2)(O)C(=O)NCCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.04	0.0
Compound_117	OCCNC(=O)COc1cc(C(=O)NCCCCOc2ccc(cc2C(CC)(C)C)C(CC)(C)C)c(c2c1cccc2)O	0.09	0.0
Compound_118	CCC(C1N=C(C(S1)C)C)C	0.57	1.0
Compound_119	NCCCCCCNC(=O)OC(C)(C)C	0.04	0.0
Compound_120	CC(C(CCCOc1ccc(c(c1)O)C(=O)c1ccccc1)C)C	0.79	1.0
Compound_121	O=C(c1ccc(cc1C(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1	0.9	1.0
Compound_122	CCCCCCCCC(OS(=O)(=O)O)CCCCCCCCC(=O)OC	0.42	0.0
Compound_123	O=CC(CC1CCC(CC1)C(C)(C)C)C	0.8	1.0
Compound_124	NCCC1CCCN1C	0.06	0.0
Compound_125	CCCCCCCCCCCCCCCCCCCCCCNC(=O)CCCCC(=O)NCCCCCCCCCCCCCCCCCCCCCC	0.59	1.0
Compound_126	CCCCO[Si](OCCCC)(OCCCC)CCCNCCN	0.13	0.0
Compound_127	C=CC(OC([SiH2]c1ccccc1)OC(C=C)(C)C)(C)C	0.97	1.0
Compound_128	CCCCC(C(=O)OC(OC(=O)C(CCCC)CC)(OC(=O)C(CCCC)CC)[Sn])CC	0.86	1.0
Compound_129	CCCCC1(C)OOC(C)(C)CCC(OO1)(C)C	0.85	1.0
Compound_130	CCOC(=O)CC1(C)OOC(C)(C)CCC(OO1)(C)C	0.84	1.0
Compound_131	COc1ccc2c(c1)NC(=O)C12CCN2C1CC1C(C2)C(C)OC=C1C(=O)OC	0.02	0.0
Compound_132	CC[Si](n1cncc1)(C)C	0.81	1.0
Compound_133	Clc1ccc(cc1)C(=O)c1cc(F)ccc1O	0.98	1.0
Compound_134	O=C(CNC(=O)C(Cc1ccc(cc1)O)N)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1	0.01	0.0
Compound_135	Fc1ccc(cc1)c1ccccn1	0.94	1.0
Compound_136	CCOC(=Cc1oc2c([n+]1C)cc(cc2)c1ccccc1)CC	0.53	1.0
Compound_137	CCCCCCCCC=CCCCCCCCC(=O)NC(=O)C(C(C(C(CO)O)O)O)O	0.14	0.0
Compound_138	COc1cc(c(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C)S(=O)(=O)NC	0.43	0.0
Compound_139	CCCCCCCCCCCCCCCCCCCCCCNC(=O)C(C(C(C(CO)O)O)O)O	0.11	0.0
Compound_140	Cc1cc(=O)n2c(n1)nc([nH]2)C(=O)O	0.02	0.0
Compound_141	OCC1OC(C(C1O)O)CO	0.48	0.0
Compound_142	CCOC(=O)CC(C(=O)OCC)C(=O)CCC	0.46	0.0
Compound_143	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)CCO	0.15	0.0
Compound_144	CCCCCCCCCCCCOC(=O)C(S(=O)(=O)[O-])CC(=O)NCCO	0.05	0.0
Compound_145	O=c1n(C)cc(c(=O)n1C)N(=O)=O	0.1	0.0
Compound_146	CCn1c2cc(Cl)c(cc2n(c1=CC=CC1[NH+](CCCOC(=O)C)c2c(N1CC)cc(c(c2)Cl)Cl)CCCOC(=O)C)Cl	0.01	0.0
Compound_147	CCO[Si](OCC)(OCC)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_148	CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)c(cc(c2O)C(=O)O)C1(OC(=O)c2c3c1cccc3ccc2)c1cc(C(=O)OC)c(c2c1cccc2)O	0.63	1.0
Compound_149	OCCN(c1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-])CCO	0.67	1.0
Compound_150	OC(=O)C(C1=CCCCC1)N	0.07	0.0
Compound_151	Nc1ccc(cc1)N=Nc1cc(C)c(c(c1)C(=O)O)O	0.04	0.0
Compound_152	CC(CN=Cc1ccccc1O)CCCN=Cc1ccccc1O	0.04	0.0
Compound_153	Clc1ccc(cc1)N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O)C	0.93	1.0
Compound_154	CNc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)ccc(c2)S(=O)(=O)O	0.89	1.0
Compound_155	COP(=O)(OCCO)O	0.3	0.0
Compound_156	C=CCn1c(=C2N(CC)C(=S)N(C2=O)C)sc(=c2ccccn2C)c1=O	0.05	0.0
Compound_157	CCCCCCCCCCCCCCCC(=O)N1CCCC1C(=O)O	0.07	0.0
Compound_158	COC(C1CCC=C(C1)CCC=C(C)C)OC	0.38	0.0
Compound_159	Brc1ccc(c(c1)C)F	0.99	1.0
Compound_160	C=CC(=O)OCC[N+](Cc1ccccc1)(CC)CC	0.42	0.0
Compound_161	CC(OC(=O)C=C)CCCC	0.98	1.0
Compound_162	CCCCCCCCCCC(OC(=O)C=C)C	0.98	1.0
Compound_163	O=CCCCCCCCCCCC=O	0.88	1.0
Compound_164	CC(=CC1CC2CC1C=C2)C=O	0.94	1.0
Compound_165	CCCCC(=CC1CC2CC1C=C2)C=O	0.8	1.0
Compound_166	CC1OCCC21SC1C(S2)(C)OCC1	0.86	1.0
Compound_167	CC(SN(P(=O)(N(c1ccccc1)SC(C)C)N(c1ccccc1)SC(C)C)c1ccccc1)C	0.98	1.0
Compound_168	OC(C[N+](C)(C)C)C[N+](CCOC(=O)C(=C)C)(C)C	0.04	0.0
Compound_169	O=C(Cc1cscc1)OCc1ccccc1	0.84	1.0
Compound_170	CN(C(=Nc1ccccc1)N(C(=S)N(C)C)c1ccccc1)C	0.25	0.0
Compound_171	O=CC(=CC=CC(=CCC1=C(C)CCCC1(C)C)C)C	0.32	0.0
Compound_172	CC(=O)OCC(C1OCC(C1OC(=O)C)OC(=O)C)OC(=O)C	0.28	0.0
Compound_173	OC(=O)C(c1cccc2c1occ2c1ccccc1)(O)C	0.42	0.0
Compound_174	CCc1ccccc1NCc1cccc(c1)S(=O)(=O)[O-]	0.43	0.0
Compound_175	CCC(=Cc1sc2c([n+]1C)c1ccccc1cc2)C=c1oc2c(n1CCC(S(=O)(=O)[O-])C)cc(cc2)c1ccccc1	0.47	0.0
Compound_176	Nc1nc(NCCCCCCCCCCCCNc2nc(N)nc(n2)N)nc(n1)N	0.38	0.0
Compound_177	OCCN1c2cc(C)c(cc2C(CC1(C)C)C)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O	0.31	0.0
Compound_178	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCN1C(=O)c2c(C1=O)cccc2	0.38	0.0
Compound_179	CCCCCCCCCC=CCOC(=O)C	0.98	1.0
Compound_180	OC1C(OC(C(C1O)O)C)Oc1ccc2c(c1)oc(=O)cc2C	0.93	1.0
Compound_181	OC1CCC=CCCC1O	0.95	1.0
Compound_182	O=C(C(=C)C)OCCSSCCOC(=O)C(=C)C	0.89	1.0
Compound_183	CC=C1OC(=O)C(=C1C)O	0.68	1.0
Compound_184	BrCCC(C(=O)OCC)Br	0.97	1.0
Compound_185	CC(c1ccccc1c1ccccc1C(C)C)C	0.98	1.0
Compound_186	CCCCCC(C(=O)OCC)C	0.91	1.0
Compound_187	CCOc1nc(nc(n1)OCC)[N+]1(C)CCCCC1	0.03	0.0
Compound_188	COC(CCl)Cl	0.97	1.0
Compound_189	CCCCCCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.93	1.0
Compound_190	O=C(C(Cl)(Cl)Cl)c1ccc(cc1)C(C)(C)C	0.95	1.0
Compound_191	CCN(c1ccc2c(c1)oc(=NC1CCCCC1)c(c2)c1nc(=O)c2c([nH]1)cccc2)CC	0.01	0.0
Compound_192	CCCCCCCCCCCC[Sn](Cl)(Cl)Cl	1.0	1.0
Compound_193	CCCCCCCCCCCCCCC=CC=COP(=O)(OC=CC=CCCCCCCCCCCCCCC)O	0.93	1.0
Compound_194	O=C=Nc1cccc(c1)CNC(=O)OCCC(OC(=O)NCc1cccc(c1)N=C=O)C	0.04	0.0
Compound_195	O=CC(CCC1CC=C(C1(C)C)C)C	0.86	1.0
Compound_196	CCSC(=N)NN=C(C)C	0.56	1.0
Compound_197	NCCNCCNC(C#N)C	0.25	0.0
Compound_198	c1nc[n-]n1	0.92	1.0
Compound_199	CC1C=CN(C(=O)N1C)C	0.47	0.0
Compound_200	CCN1C(=O)C(=CC=CC=Cc2c(O)n(CC)c(=O)n(c2=O)CC)C(=O)N(C1=O)CC	0.05	0.0
Compound_201	CCCCCCCCc1ccc2c(c1)CCc1c2ccc(c1)CC(=O)CCCC	0.78	1.0
Compound_202	CC12CC3C4CCC(C3CC2O1)C4	0.56	1.0
Compound_203	COc1cc(ccc1O)CC1CO1	0.85	1.0
Compound_204	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)O	0.24	0.0
Compound_205	CCCC(CC(C)C)CO	0.87	1.0
Compound_206	Clc1ccc(c(c1)C(=O)c1ccccc1F)NCC(F)(F)F	0.84	1.0
Compound_207	CCCCCCCCCCCCCCC(OC(=O)C=C)CCCCCCCCCCCC	0.99	1.0
Compound_208	CCCCCCCCCCCCCCCCC(C(=O)NCCNC(=O)C(CCCCCCCCCCCCCCCC)O)O	0.08	0.0
Compound_209	CCCCC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F)C(=O)COC(=O)CCCC	0.49	0.0
Compound_210	O=C(c1ccccc1N)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F	0.01	0.0
Compound_211	CCn1c(C)csc1=CC=Cc1oc2c([n+]1CC)cccc2	0.1	0.0
Compound_212	CC(Cc1ccc(cc1)C(C(=O)N)C)C	0.61	1.0
Compound_213	COC(=O)c1ccc(cc1)C=Nc1ccc(cc1)Cl	0.58	1.0
Compound_214	CC(COC(=O)C(Oc1ccc(cc1Cl)Cl)C)C	0.83	1.0
Compound_215	BrC(c1ccc(cc1)Cl)Br	0.9	1.0
Compound_216	CC[NH+]1C(C=CNc2ccccc2)N(c2c1cc(Cl)c(c2)Cl)CCC(S(=O)(=O)[O-])C	0.09	0.0
Compound_217	CC[n+]1c(C=CC=CNc2ccccc2)oc2c1cc(cc2)S(=O)(=O)[O-]	0.83	1.0
Compound_218	CC=CC1OC23CCC(O1)(C3(C)CC(C1C2CCC2=CC(=O)CCC12C)O)C(=O)COC(=O)c1ccncc1	0.3	0.0
Compound_219	CCCC=CCOC(OCC)C	0.9	1.0
Compound_220	CCCCc1ccc(cc1)C(=Cc1ccc(cc1)OCC)Cl	0.88	1.0
Compound_221	ClCCS(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccccc1S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O	0.83	1.0
Compound_222	ClCCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC)C	0.37	0.0
Compound_223	CCCCCCCCCCCCCCCCCC(C(C(OC(=O)C=C)(CCCCCCCCCC)CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC	0.96	1.0
Compound_224	CC(CCCCCCCCCCCC(=O)O)C	0.67	1.0
Compound_225	CCCC(=O)OCC(OC(=O)CCC)C	0.31	0.0
Compound_226	Cc1ccccc1OP(=O)(S)S	0.74	1.0
Compound_227	O=C1CCC2(O1)CCCCCC2	0.67	1.0
Compound_228	[O-]C(=O)Oc1ccc(cc1CCC(=O)C1CCCC1=O)OC(=O)[O-]	0.12	0.0
Compound_229	CC(=C)C(=O)OCCOP(=O)O	0.55	1.0
Compound_230	CC=C(CCOC(=O)Cc1ccccc1)C	0.68	1.0
Compound_231	CCOC(C=CC1=C(C)CCCC1(C)C)C	0.93	1.0
Compound_232	CCC=CCCOC(=O)C=C(C)C	0.75	1.0
Compound_233	CC(=CC(=O)C)CC(C)(C)C	0.78	1.0
Compound_234	FC(c1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F)(F)F	1.0	1.0
Compound_235	FC(C(C1(F)C(F)(F)C(F)(F)C(C(C1(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_236	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N=Nc1ccccc1)CCCS(=O)(=O)[O-]	0.51	1.0
Compound_237	OC(=O)C(c1ccc2c(c1)Cc1c2cccc1)C	0.53	1.0
Compound_238	CSCCC1NC(=O)C(NC1=O)CCSC	0.01	0.0
Compound_239	OCC1OC(OC(c2cccc(c2)O)C#N)C(C(C1O)O)O	0.37	0.0
Compound_240	CCCCCCCCN(C(=S)[S-])CCCCCCCC	0.98	1.0
Compound_241	COC(=O)C(Oc1ccc2c(c1Cl)cccc2)C	0.99	1.0
Compound_242	FC(S(=O)[O-])(F)F	0.98	1.0
Compound_243	CC(=O)OCC(CC1=C(C)CCC1C(=C)C)C	0.61	1.0
Compound_244	O=C(Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-])Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-]	0.96	1.0
Compound_245	CCC(CN)(O)C	0.05	0.0
Compound_246	O=C1c2ccc(cc2C(=C1c1nc2ccccc2cc1O)O)OS(=O)(=O)c1ccccc1	0.81	1.0
Compound_247	CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)O)C)C1)C	0.16	0.0
Compound_248	CCCCCCCCC(OC(=O)C=C)C	0.98	1.0
Compound_249	CSCc1cc(=O)[nH]c(=O)[nH]1	0.03	0.0
Compound_250	CC(c1ccccc1)C=NO	0.53	1.0
Compound_251	COC(=O)c1ccc(cc1N)C(=O)Nc1cc(Cl)ccc1Cl	0.37	0.0
Compound_252	O=CC1CC2CC1C1C2C=CC1	0.8	1.0
Compound_253	O=CC1CC2CC1C1C2CC=C1	0.8	1.0
Compound_254	CCC(C(C(=O)NC(C)C)(C(CC)C)C)C	0.45	0.0
Compound_255	O=C(NC(c1ccc(cc1)O)C(=O)O)Cc1ccccc1	0.04	0.0
Compound_256	Cc1cc(cn1CCCO)C	0.08	0.0
Compound_257	NCCCN(CCO)C	0.44	0.0
Compound_258	N#CCCN1CCN(CC1)c1cccc(c1)Cl	0.06	0.0
Compound_259	CCC(C(O)C)O	0.68	1.0
Compound_260	C#Cc1cccc(c1)N	0.99	1.0
Compound_261	N#CCCN(c1ccc(cc1)C=CC1=[N+](C)c2c(C1(C)C)cccc2)CC	0.15	0.0
Compound_262	CCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCOc1ccccc1C1CCCCC1	0.65	1.0
Compound_263	Cc1ccc(c(c1)N(=O)=O)S(=O)(=O)Cl	0.9	1.0
Compound_264	CC1CC(=CC(=O)C1)N	0.21	0.0
Compound_265	CCC(COC(=O)Nc1ccc(c(c1)NC(=O)Oc1ccccc1)C)(COC(=O)Nc1ccc(c(c1)NC(=O)Oc1ccccc1)C)COC(=O)Nc1ccc(c(c1)NC(=O)Oc1ccccc1)C	0.29	0.0
Compound_266	CN(CCC(=O)[O-])C	0.01	0.0
Compound_267	ClC(=O)COc1c(F)c(F)c(c(c1F)F)F	0.94	1.0
Compound_268	CCN1CCNC(=O)C1=O	0.05	0.0
Compound_269	CN1CCCC(C1)OC(=O)C(=C)C	0.04	0.0
Compound_270	CCC(OCCCC)(OCCCC)OCCCC	0.94	1.0
Compound_271	CC(Cc1ccc(cc1)C(Cl)C)C	0.89	1.0
Compound_272	CC1CC(=O)c2c(N1)cc(cc2O)O	0.24	0.0
Compound_273	CN(Cc1ccccc1N)CC(c1ccccc1)O	0.0	0.0
Compound_274	ClC(=O)C1CCNCC1	0.23	0.0
Compound_275	CCCSP(=S)(OCC)Cl	0.93	1.0
Compound_276	CCC(C(=O)SC)C	0.92	1.0
Compound_277	CCCCCCCCCCCCCCCCCCOC(=O)C(CSCCCCCCCCCCCCC)C	0.97	1.0
Compound_278	CCOC(=O)C(=C)OC	0.73	1.0
Compound_279	Cc1cc(O)[nH]c(=O)c1C(=O)C	0.64	1.0
Compound_280	[S-]C(=S)N(CO)C	0.91	1.0
Compound_281	C[Si](SCCS[Si](C)(C)C)(C)C	0.51	1.0
Compound_282	OC(CCCC(O)O)O	0.53	1.0
Compound_283	O=N(=O)c1ccc2c(c1)ncnc2C1CCN(CC1)CCCN1CCC(CC1)c1ncnc2c1ccc(c2)N(=O)=O	0.06	0.0
Compound_284	CNC(=NC)S(=O)(=O)O	0.07	0.0
Compound_285	Cc1cc(ccc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)S(=O)(=O)O	0.99	1.0
Compound_286	CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CC[N+](C)(C)C	0.7	1.0
Compound_287	CCCCCCCCCCCCCCC(CS)O	0.93	1.0
Compound_288	OC(CO)CCC=C	0.9	1.0
Compound_289	CCCN1CCCC1CN	0.25	0.0
Compound_290	Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(c(c1)C)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_291	ClC(S(=O)(=O)Cl)Cl	0.97	1.0
Compound_292	CC1(O)CCC2C(C1)CCCC2(C)C	0.17	0.0
Compound_293	CCC1CCC(O1)CC	0.97	1.0
Compound_294	Cc1ccc2c(c1)nn[n-]2	0.52	1.0
Compound_295	CCCC(CCN)C	0.67	1.0
Compound_296	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	0.83	1.0
Compound_297	S=C1NC(C(=O)N1c1ccccc1)CS(=O)(=O)[O-]	0.33	0.0
Compound_298	C=CCC(C(=O)OCC)(C(=O)OCC)CCC(C)C	0.73	1.0
Compound_299	CCCOC(=O)C(CC)C	0.88	1.0
Compound_300	Clc1ccc(cc1)N1N=C(C(C1=O)N=Nc1cc(ccc1Cl)S(=O)(=O)[O-])C	0.79	1.0
Compound_301	CCC(C(=O)OCC=C(CCC=C(C)C)C)C	0.9	1.0
Compound_302	CCCCC(CNC(=O)c1ccc(cc1)N)CC	0.13	0.0
Compound_303	CCN(S(=O)(=O)c1cc(N)ccc1C)c1ccccc1	0.64	1.0
Compound_304	CCCCC(COC(=O)NCc1cccc(c1)NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC	0.26	0.0
Compound_305	CCCCCCCCOC(=O)C(CCC)C	0.92	1.0
Compound_306	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=NC(C(=O)Nc1ccccc1)C(=O)C	0.81	1.0
Compound_307	CC(=O)C=CC1C2CCC(C1(C)C)C2	0.91	1.0
Compound_308	O=C(c1ccccc1)CCn1c(CN2CCN(CC2)CC=Cc2ccccc2)nc2c1cccc2	0.02	0.0
Compound_309	Clc1ccc(cc1)OC(C(=O)Cl)(C)C	0.96	1.0
Compound_310	OCC(COC(=O)c1ccccc1Nc1ccnc2c1cccc2SC(F)(F)F)O	0.04	0.0
Compound_311	OCCC(CCCC(OC)(C)C)C	0.59	1.0
Compound_312	OCC[N+](CCO)(C)C	0.15	0.0
Compound_313	CCOC(=O)C(=O)CC(=O)[O-]	0.37	0.0
Compound_314	CCOC(=O)C(C(=O)C)CC(=O)C	0.62	1.0
Compound_315	CCCCCCCCCCCC(=O)CCCC	0.96	1.0
Compound_316	O=CN1C2CCCCC2C2C1CCCC2	0.46	0.0
Compound_317	OCCOCC(COCCO)O	0.96	1.0
Compound_318	CCOC(=O)C(C(=O)NCCCCCCN(C(=O)NCCCCCCNC(=O)C(C(=O)OCC)C(=O)C)C(=O)NCCCCCCNC(=O)C(C(=O)OCC)C(=O)C)C(=O)C	0.03	0.0
Compound_319	[S-]C(=S)SCCCC	0.9	1.0
Compound_320	CC(=O)SCC(C(=O)Cl)C	0.93	1.0
Compound_321	CC(=O)CC(SCc1ccco1)(C)C	0.63	1.0
Compound_322	CC[N+]1=C(C)SCC1	0.25	0.0
Compound_323	COC(=O)C(=CC=Cc1ccccc1)C(=O)OC	0.51	1.0
Compound_324	OC(=O)Cc1c(F)cccc1Cl	0.59	1.0
Compound_325	CC(CN1CCCC1)O	0.34	0.0
Compound_326	CC(CCCCCCCCCCOC(=O)CCCCCC(C)C)C	0.87	1.0
Compound_327	CCCCCC(C=CC1C(O)CC(C1CC=C=CCCC(=O)OC)O)(O)C	0.17	0.0
Compound_328	OCC(CNCc1ccccc1)O	0.06	0.0
Compound_329	Clc1ccc(c(c1)Cl)C(Cn1cc[n+](c1)CCc1ccccc1)OCc1ccc(cc1Cl)Cl	0.47	0.0
Compound_330	O=C1OC(=O)NC1c1ccc(cc1)O[Si](C)(C)C	0.23	0.0
Compound_331	CCOC(C(=O)c1ccc(cc1)Cl)OCC	0.95	1.0
Compound_332	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](Cc1cccc2c1cccc2)(C)C	0.09	0.0
Compound_333	CCCC(CC=O)SC	0.93	1.0
Compound_334	OC(COc1ccccc1)COc1ccc(cc1)C(c1ccc(cc1)OCC(COc1ccccc1)O)(C)C	0.81	1.0
Compound_335	COc1cc(OC)c(cc1C(=O)CCC(=O)O)C1CCCCC1	0.66	1.0
Compound_336	CC(C1=CC=C(C2=CCC(C2=C1)(C)S(=O)(=O)[O-])C)C	0.61	1.0
Compound_337	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)C(=O)C[N+](C)(C)C)CC(C[N+](C)(C)C)O	0.02	0.0
Compound_338	CN1CCC2C(C1)c1ccccc1Sc1c2cccc1	0.01	0.0
Compound_339	CCCCCCCCCCC(C#N)C	0.94	1.0
Compound_340	CC(=CCCC1=CCCC(C1)(C)C(=O)O)C	0.25	0.0
Compound_341	CCOC(=O)C1(C)CCC=C(C1)CCC=C(C)C	0.88	1.0
Compound_342	OCC(c1ccc(cc1)C(C)C)C	0.33	0.0
Compound_343	CCCC1CC(C)CC(=O)C1	0.96	1.0
Compound_344	CNCCC(c1ccccc1)O	0.02	0.0
Compound_345	FC(C(Oc1ccccc1C)(F)F)F	0.95	1.0
Compound_346	CCCCCCCCCCCCCCCCOC(=O)C(S(=O)(=O)[O-])CC(=O)[O-]	0.61	1.0
Compound_347	CCCCOP(=S)(SSSSP(=S)(OCCCC)OCCCC)OCCCC	0.89	1.0
Compound_348	[O-]S(=O)(=O)c1ccccc1C=Cc1ccc(cc1)c1ccc(cc1)C=Cc1cnn(n1)c1ccccc1	0.96	1.0
Compound_349	c1ccc(cc1)C=Cc1c2ccccc2cc2c1cccc2	0.99	1.0
Compound_350	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1	0.98	1.0
Compound_351	CCC(OC(=O)CCCCC(=O)OC(CC)C)C	0.49	0.0
Compound_352	NCC1CC2CC1C1C2C2CC1CC2	0.22	0.0
Compound_353	NCC1CC2CC1C1C2C2CC1C1C2C2CC1CC2	0.22	0.0
Compound_354	CSCCC(C(=O)O)NC(=O)CC	0.03	0.0
Compound_355	CCNc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.83	1.0
Compound_356	Oc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)N(C)C	0.83	1.0
Compound_357	COC(=O)C(Nc1c(C)cccc1C)C	0.79	1.0
Compound_358	CCC(N[Si](NC(CC)C)(NC(CC)C)C)C	0.61	1.0
Compound_359	CN1CCCCC1c1ccccc1	0.03	0.0
Compound_360	CCO[Si](C(CN)C)(OCC)OCC	0.53	1.0
Compound_361	CCOC(=O)C(c1ccc(cc1)CC(C)C)C	0.64	1.0
Compound_362	CCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCOC(=O)c1ccc(cc1)C(=O)OC	0.46	0.0
Compound_363	C=CC[n+]1cccc(c1)C(=O)N	0.21	0.0
Compound_364	O=CCCC=CCCC=O	0.91	1.0
Compound_365	O=C1c2ccccc2S(=O)(=O)N1CCCS(=O)(=O)[O-]	0.38	0.0
Compound_366	CCCCC(=O)OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CCC1=CC(=O)C=CC21C)F)(C)C	0.4	0.0
Compound_367	N1CCN(CC1)c1ccc(cc1)Oc1ccccc1	0.04	0.0
Compound_368	OCCCNc1ccc(cc1N)Cl	0.09	0.0
Compound_369	ClCCCn1c(=O)n(c2c1cccc2)C(=C)C	0.03	0.0
Compound_370	COCCOc1ccccc1N(=O)=O	0.7	1.0
Compound_371	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)Nc1cccc(c1)S(=O)(=O)[O-]	0.98	1.0
Compound_372	C=CC1=NC(CCO1)(C)C	0.17	0.0
Compound_373	CC(COC(=O)C1CCCCC1)C	0.98	1.0
Compound_374	CCCCCCC=CCCCCO	0.97	1.0
Compound_375	CC1CCC(=C(C1=O)C)N	0.2	0.0
Compound_376	O=CC(CCc1ccccc1)C	0.85	1.0
Compound_377	COc1c(C(CCc2ccc(cc2)O)O)c(OCCN2CCCCC2)c(c2c1cco2)OC	0.1	0.0
Compound_378	COc1cc(C)c(cc1C1(OC(=O)c2c1cccc2)c1ccc(cc1O)N(CC)CC)Nc1ccccc1	0.77	1.0
Compound_379	CCCCCCCCCCCCc1ccccc1Oc1cccc(c1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.62	1.0
Compound_380	CC(=O)OCC=C(CCC1OC1(C)C)C	0.38	0.0
Compound_381	ClCCCCOC1CCCCO1	0.78	1.0
Compound_382	CCCCC(C(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C)CC	0.28	0.0
Compound_383	OCC1OC(CC1OC(=O)c1ccccc1)n1cnc2c1ncnc2NC(=O)c1ccccc1	0.01	0.0
Compound_384	CC(COC(=O)CCCOc1ccc(cc1Cl)Cl)C	0.81	1.0
Compound_385	CCCCC(C(=O)NCC)(C(C)C)C	0.26	0.0
Compound_386	ClCCCCc1ccc(cc1)F	0.92	1.0
Compound_387	CC1C=CP(=O)(C1)c1ccccc1	0.79	1.0
Compound_388	OCC(CSCC(=O)OCCCCCC(C)C)O	0.48	0.0
Compound_389	CCCCCCNCCO	0.93	1.0
Compound_390	CC=C(C#CC(CC)(O)C)C	0.13	0.0
Compound_391	Cc1cccc2c1cncc2	0.99	1.0
Compound_392	[O-]C(=O)CCC(C(=O)OCC)N	0.03	0.0
Compound_393	CCCCCCCCC=CCCCCCCCC(=O)Nc1ccc(cc1S(=O)(=O)[O-])OC	0.65	1.0
Compound_394	Clc1ccc(cc1C(=O)C#N)Cl	0.9	1.0
Compound_395	CNC(=N)NC(=[NH+]c1c(C)cccc1C)O	0.11	0.0
Compound_396	COC=[N+]1CCCCCC1	0.24	0.0
Compound_397	Oc1cc(Cl)c2c(c1)C(C)(C)CC2	0.92	1.0
Compound_398	Oc1cc(C)c2c(c1)C(C)(C)CC2	0.92	1.0
Compound_399	OCC(NC(=O)C1(CCCCC1C)C(C)C)(C)C	0.07	0.0
Compound_400	CCC(c1ccc(c(c1)N(=O)=O)O)C#N	0.96	1.0
Compound_401	N#CCCc1ccc2c(c1)nc(o2)c1ccc(cc1)Cl	0.73	1.0
Compound_402	[O-]C(=O)CCc1ccc2c(c1)nc(o2)c1ccc(cc1)Cl	0.65	1.0
Compound_403	Clc1ccc(cc1)C(=O)Nc1cc(ccc1O)C(C(=O)O)C	0.34	0.0
Compound_404	O=COC1CC2(C(C1C1=CC(=O)OC1)(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)O)O	0.07	0.0
Compound_405	[O-]S(=O)(=O)c1ccc(cc1)c1ccnc2c1ccc1c2nccc1c1ccc(cc1)S(=O)(=O)[O-]	0.94	1.0
Compound_406	OP(=O)(CCC(P(=O)(O)O)(P(=O)(O)O)O)O	0.02	0.0
Compound_407	COCCN1CCCC1=O	0.42	0.0
Compound_408	Oc1cc(c(c(c1)S(=O)(=O)[O-])O)S(=O)(=O)[O-]	0.34	0.0
Compound_409	CCCC[Sn]=O	0.98	1.0
Compound_410	[O-]C(=O)c1ccncc1S(=O)(=O)[O-]	0.38	0.0
Compound_411	CC(=CC1=C(C)CCCC1(C)C)C(O)C	0.25	0.0
Compound_412	CC1=NN(C(=O)C1=Cc1c(C)nn(c1O)c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O	0.31	0.0
Compound_413	[O-]C(CC(C)(C)[O-])C	0.88	1.0
Compound_414	CC[N+](OC(=O)c1ccc(cc1)N)(CC)CC	0.21	0.0
Compound_415	Fc1ccc(cc1)C(=O)CCCN1CCN2C(C1)Cc1c(C2)[nH]c2c1cccc2	0.04	0.0
Compound_416	CC(NS(=O)(=O)O)C	0.15	0.0
Compound_417	COc1cccc2c1c(=O)cc(o2)c1ccccc1	0.97	1.0
Compound_418	CCSCS(=O)CC	0.93	1.0
Compound_419	N#CC(c1ccccn1)(c1ccc(cc1)Cl)CCN(C)C	0.02	0.0
Compound_420	FC(C(c1ccccc1)NC1=NCCO1)(F)F	0.05	0.0
Compound_421	O=C1OC(=O)c2c1c1c3ccccc3sc1c1c2c2ccccc2s1	0.97	1.0
Compound_422	O=C1OC(=O)c2c1c1sc3c(c1c1c2c2ccccc2s1)cccc3	0.95	1.0
Compound_423	CC(CC(C1(C)C=Nc2c1cccc2)C1(C)C=Nc2c1cccc2)CCCC(O)(C)C	0.08	0.0
Compound_424	CCC(c1ccccn1)(O)C	0.4	0.0
Compound_425	ClC(=O)c1ncn2c1c(=O)n1c(c2=O)c(nc1)C(=O)Cl	0.24	0.0
Compound_426	OS(=O)(=O)C1CCCc2c1cccc2	0.56	1.0
Compound_427	C[Si](CCC12CC3CC(C2)CC(C1)C3)(Cl)Cl	0.99	1.0
Compound_428	CCC(=NO[Si](ON=C(CC)C)(C)C)C	0.7	1.0
Compound_429	COC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C(C1)CCC1C2CC(OC(=O)C)C2(C1(O)CCC2C1=CC(=O)OC1)C)C	0.15	0.0
Compound_430	CSC(=S)C=c1sc2c(n1C)cccc2	0.23	0.0
Compound_431	CO[Si](CC(OC(=O)C(=C)C)C)(OC)OC	0.63	1.0
Compound_432	O=C(C(=C)C)OC1CCC(CC1)OC(=O)C(=C)C	0.98	1.0
Compound_433	CCCCCCCCCCCCCCCCCC1N(CCO)C=C[NH+]1CC	0.03	0.0
Compound_434	O=C(C(=C)C)OCC1CCC(CC1)COC(=O)C(=C)C	0.97	1.0
Compound_435	COCC1C2C=CC1C(=O)C2	0.95	1.0
Compound_436	N#CCCN(c1ccc(cc1)N=Nc1sc2c(n1)cc(c(c2)Cl)Cl)C	0.3	0.0
Compound_437	[O-]CCCCCCCC[O-]	0.97	1.0
Compound_438	OCC1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)NC(=O)C	0.2	0.0
Compound_439	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cccc(c1C)NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	0.12	0.0
Compound_440	CC(=C)C(=O)OC1C=CC2C1C1C=CC2C1	0.94	1.0
Compound_441	CCCCCCCCCCCC(Br)C	0.99	1.0
Compound_442	ClCCCC(CNC(=O)C)Cl	0.83	1.0
Compound_443	C=CC(=O)Cc1c(C)cc(c(c1C)C)OC	0.72	1.0
Compound_444	N#CC(=Cc1ccc(cc1)N(C)C)C(=O)OCC[n+]1ccccc1	0.29	0.0
Compound_445	CCC=CC(Cc1ccccc1)(C=O)CC	0.83	1.0
Compound_446	NCCC(CN)CC	0.74	1.0
Compound_447	COC1CCC(O1)(OC)C(OC)OC	0.54	1.0
Compound_448	N#[N+]c1ccc(cc1)N=Nc1cc(ccc1Cl)S(=O)(=O)O	0.98	1.0
Compound_449	CS(=O)(=O)Nc1ccccc1Oc1ccccc1	0.88	1.0
Compound_450	Cc1cc(O)n2c(n1)nc(n2)C(=O)O	0.06	0.0
Compound_451	CC(=O)C(S)C	0.91	1.0
Compound_452	OS(=O)(=O)c1cc(c2ccccc2)c2c(n1)c1nccc(c1cc2)c1ccccc1	0.9	1.0
Compound_453	CCSc1sc2c([n+]1CC)c1ccccc1cc2	0.76	1.0
Compound_454	CCCC(N)C	0.18	0.0
Compound_455	CCCCC(Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1)CC	0.78	1.0
Compound_456	CC(CCCC(C1CCC2C1(C)CCC1C2=CC=C2C1(C)C(OC(=O)C)CC(C2)OC(=O)C)C)C	0.33	0.0
Compound_457	NC(=O)c1ccc[n+](c1)CCCS(=O)(=O)[O-]	0.05	0.0
Compound_458	CCOC(=O)C(c1cscc1)C(=O)OCC	0.91	1.0
Compound_459	Fc1ccc(c(c1F)N(=O)=O)F	0.99	1.0
Compound_460	Clc1ccc(c(c1Cl)Br)O	0.96	1.0
Compound_461	CCC=CCOC(=O)C	0.94	1.0
Compound_462	CCC=CCOC(=O)CCC	0.94	1.0
Compound_463	CCOC(=O)C(=NNc1ccccc1)CCCCC(=O)O	0.03	0.0
Compound_464	CCCCCCC(CC#N)C	0.97	1.0
Compound_465	N#CCC1=CCC(CC1)CC(C)C	0.86	1.0
Compound_466	O=C(Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-])Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.97	1.0
Compound_467	CCCCCCCCCCCCCC(SCC(=O)[O-])O	0.47	0.0
Compound_468	COC(=O)c1cc(N)c(cc1OC)N	0.49	0.0
Compound_469	CC(=O)C1C(=CCC2C1C2(C)C)C	0.95	1.0
Compound_470	CC(CC#N)Cl	0.97	1.0
Compound_471	O=CCC1C(C)CCC2C1C(C)CCC2(C)C	0.75	1.0
Compound_472	ClCc1nncn1c1ccc(cc1C(=O)c1ccccc1)Cl	0.37	0.0
Compound_473	CCOc1cnccn1	0.8	1.0
Compound_474	Nc1ccc(c(c1)N)N=Nc1ccc(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_475	OCC(CNC1CCCCC1)O	0.02	0.0
Compound_476	O=C(C=Cc1ccc(cc1)C)C=Cc1ccc(cc1)N(C)C	0.94	1.0
Compound_477	CCCCCCOc1ccc(cc1)N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)[O-])C	0.79	1.0
Compound_478	COC(=O)C1OC1c1ccccc1	0.63	1.0
Compound_479	CC[n+]1c(C=C(C=c2sc3c(n2CC)cc(cc3)C)C)sc2c1cc(C)cc2	0.25	0.0
Compound_480	CCCCCCCCC=CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC=CCCCCCCCC	0.72	1.0
Compound_481	CCC=CCCC(=O)O	0.5	0.0
Compound_482	CCNC(=O)C1(CCCCC1C)C(C)C	0.26	0.0
Compound_483	CCNC(=O)C1(CCCCC1)C(CC)C	0.18	0.0
Compound_484	COc1cc(N)c(cc1C(=O)O)N(=O)=O	0.23	0.0
Compound_485	S=C(SCC(=O)N)OCC(=O)[O-]	0.02	0.0
Compound_486	CCC(=Cc1sc2c(n1)cc(cc2)Cl)C=c1sc2c(n1CC)cc(cc2)Cl	0.72	1.0
Compound_487	CCOC(=O)C1CCN(CC1=O)C(=O)OC	0.55	1.0
Compound_488	CCC(c1ccc(cc1CCl)N(=O)=O)C	0.74	1.0
Compound_489	ICCCC(c1ccc(cc1)F)c1ccc(cc1)F	0.98	1.0
Compound_490	CCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)N	0.55	1.0
Compound_491	CCCCCCCCCCCCCCOC(=O)C(C(CC)C)N	0.38	0.0
Compound_492	CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)OCC)CCCNC(=N)N	0.48	0.0
Compound_493	ClC(=O)c1cscc1	0.99	1.0
Compound_494	CCN(CCN1C(=O)COc2c1cc(Cl)cc2)CC	0.12	0.0
Compound_495	CC(=O)OC1CC2(C(C1C1=CC(=O)OC1)(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)O)O	0.07	0.0
Compound_496	CCNc1nc(NC#N)nc(n1)Cl	0.94	1.0
Compound_497	Clc1cc(c(c(c1Cl)Cl)Cl)c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_498	SN1CN=CC=C1	0.09	0.0
Compound_499	COC(c1ccc(cc1)C(OC)OC)OC	0.67	1.0
Compound_500	Fc1ccc(cc1)C(=O)c1ccc(c(c1)C)F	0.97	1.0
Compound_501	CCCCCCCCCCCCOC(=O)C(N)C	0.67	1.0
Compound_502	CCNC(=O)C(C(C)C)(CC(C)C)C	0.26	0.0
Compound_503	CCNC(=O)C(C(CC)C)(C(CC)C)C	0.17	0.0
Compound_504	CCCCCCC(C(=O)OCC)(C)C	0.84	1.0
Compound_505	COc1ccc(c2c1C(=O)CC(S2)CC(=O)O)Cl	0.62	1.0
Compound_506	Clc1ccc(cc1Nc1c(cc(cc1C(F)(F)F)N(=O)=O)N(=O)=O)C(F)(F)F	0.86	1.0
Compound_507	ON=C(C(=NNc1ccc(cc1)N(=O)=O)C)C	0.88	1.0
Compound_508	CCN(CC[N+](CCOC(=O)C(=C)C)(C)C)CC	0.03	0.0
Compound_509	N#Cc1c(C)cc(n(c1=O)CCCN(C)C)O	0.04	0.0
Compound_510	OC(CN(Cc1cccc(c1)CN(CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)COC(=O)C(=C)C	0.03	0.0
Compound_511	CCCCCCCC1CC(OC1=O)C	0.76	1.0
Compound_512	COC(=O)NCOC=N	0.34	0.0
Compound_513	OCCOCCOCCOCCOC(=O)C(CCCC)CC	0.93	1.0
Compound_514	Cc1cc(C)c(cc1C(c1ccccc1)C)C(c1ccccc1)C	0.99	1.0
Compound_515	N#Cc1[nH]nnc1C#N	0.68	1.0
Compound_516	OCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCC(C)C	0.96	1.0
Compound_517	CC(c1c(Cl)cccc1Cl)O	0.98	1.0
Compound_518	O=C(c1ccccc1)OCC1CC2CC1CC2	0.77	1.0
Compound_519	CC(CC=CC(=CC(=O)O)C)CCCC(C)C	0.13	0.0
Compound_520	OC(=O)C1CCC(=O)N1C(=O)OC(C)(C)C	0.01	0.0
Compound_521	CCCCCCCCC=CCCCCCCC(C(=O)OCCCC)OS(=O)(=O)O	0.81	1.0
Compound_522	CC(C(SSSSSC(C(C(C)(C)C)C)(C)C)(C)C)C(C)(C)C	0.94	1.0
Compound_523	Clc1cc(Cl)c2c(c1)c1cc(ccc1c(c2)C(=O)O)C(F)(F)F	0.81	1.0
Compound_524	CCCCCCCCCc1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1	0.97	1.0
Compound_525	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc2c1[nH]cc2C1(OC(=O)c2c3c1cccc3ccc2)c1c[nH]c2c1cccc2C(=O)O	0.03	0.0
Compound_526	CCC(OC(COc1ccccc1)C)O	0.91	1.0
Compound_527	CC(C(C=CC(C1CCC2C1(C)CCC1C2CCC2=CC(CCC12C)O)C)C)C	0.05	0.0
Compound_528	Cc1cc(ccc1N=Nc1ccc(cc1)NC1=NC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)NC1=NC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl	0.11	0.0
Compound_529	[O-]C(=O)CS(=O)CC(=O)[O-]	0.12	0.0
Compound_530	[O-]CCCCCC(C)C	0.86	1.0
Compound_531	CCN(CCCNc1nccc2c1cc1c3cnccc3[nH]c1c2C)CC	0.05	0.0
Compound_532	CON=C(c1csc(n1)N)C(=O)OC	0.17	0.0
Compound_533	CON=C(c1csc(n1)NC(=O)CCl)C(=O)OC	0.04	0.0
Compound_534	OC(C(=O)O)CC(=O)c1ccccc1	0.25	0.0
Compound_535	CCOC(=O)C1CN(CC)c2c(C1=O)cnc(n2)OC	0.02	0.0
Compound_536	C=CCCCCCCCCC(=O)NCCOC(=O)C(S(=O)(=O)[O-])CC(=O)[O-]	0.06	0.0
Compound_537	OCCOCCOCC[NH+]1CC[NH+](CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.04	0.0
Compound_538	CCOC(=O)C1CC2(OC1=O)CCC1C2(C)CCC2C1C=CC1=CC(=O)CCC21C	0.94	1.0
Compound_539	CC(=O)OCC1CCC(=CC1)CCC=C(C)C	0.4	0.0
Compound_540	Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-]	0.97	1.0
Compound_541	CCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCC=CCCCCCCCC	0.88	1.0
Compound_542	O=C1CCC(N1)C(=O)NNC(=O)c1ccccc1O	0.07	0.0
Compound_543	CCCCC1C(=O)CCC1C(=O)OC	0.87	1.0
Compound_544	CC(CC1NC(=O)OC1=O)C	0.02	0.0
Compound_545	CCCCC(CS(=O)(=O)[O-])CC	0.33	0.0
Compound_546	C=CC(C1=CCC(CC1)CO)C(C)C	0.23	0.0
Compound_547	CC(=O)CC(C1=C(C)CCCC1(C)C)S	0.23	0.0
Compound_548	OCC(C(c1ccc(cc1)N(=O)=O)O)N=Cc1ccccc1	0.21	0.0
Compound_549	C=CC(OC(=O)C)(CC=CC(=C)C)C	0.61	1.0
Compound_550	Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)C	0.84	1.0
Compound_551	CCCC[Sn](SC(C(=O)OCCCC)CC(=O)OCCCC)(SC(C(=O)OCCCC)CC(=O)OCCCC)SC(C(=O)OCCCC)CC(=O)OCCCC	0.95	1.0
Compound_552	O=C(c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)C(=O)N)Nc1ccccc1C	0.16	0.0
Compound_553	CCOC(=Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)c1ccccc1)CC	0.57	1.0
Compound_554	NC(=N)NCCNCCNC(=N)N	0.19	0.0
Compound_555	OC(=O)C(CC(P(=O)(O)O)(C(=O)O)C)(C)C	0.02	0.0
Compound_556	COC(=O)CC1CCCN1C	0.02	0.0
Compound_557	OC(=O)c1cc2ccccc2c(c1O)N=Nc1cccc2c1C(=O)c1c(C2=O)cccc1	0.04	0.0
Compound_558	Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)O)Cl	0.19	0.0
Compound_559	COCC(=O)Nc1c(I)c(C(=O)NC(C(=O)NC)CO)c(c(c1I)C(=O)O)I	0.02	0.0
Compound_560	NCCC[N+](Cc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1OC)OC)(CCCN)C	0.01	0.0
Compound_561	CCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCNCCNCCNCCN	0.04	0.0
Compound_562	Cc1csc(c1NC1=NCCN1)Cl	0.07	0.0
Compound_563	CCCCCCCCCCCCS[Sn](SCCCCCCCCCCCC)(C)C	0.91	1.0
Compound_564	CC(CCc1ccc(cc1)C(C)(C)C)O	0.32	0.0
Compound_565	N#CC1(CCNCC1)c1ccccc1	0.08	0.0
Compound_566	Clc1cccc(c1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1C)Cl	0.37	0.0
Compound_567	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO	0.52	1.0
Compound_568	CCCCCCC(=O)CCc1ccc(c(c1)OC)O	0.95	1.0
Compound_569	CCC1(COP(Oc2ccc(cc2)C(c2ccc(cc2)OP(OCC2(CC)COC2)OCC2(CC)COC2)(C)C)OCC2(CC)COC2)COC1	0.92	1.0
Compound_570	CN(CC(=O)c1ccc2c(c1)Cc1c(O2)ccc(c1)C(=O)CN(C)C)C	0.02	0.0
Compound_571	CCCCOC(=O)C1CCC=CC1	0.97	1.0
Compound_572	O=CCCCC1=CCC2CC1C2(C)C	0.88	1.0
Compound_573	COC(=O)CCCC1=CCC2CC1C2(C)C	0.44	0.0
Compound_574	CCCCCCCCCC[Si](Cl)(C)C	1.0	1.0
Compound_575	ClCCCC(c1ccc(cc1)F)O	0.77	1.0
Compound_576	BrCCCCCCCCCCOC1CCCCO1	0.82	1.0
Compound_577	O=C(C(F)(F)F)C1C(=O)C2(C(C1CC2)(C)C)C	0.92	1.0
Compound_578	CC(CCC(C(C)C)COC(=O)C)C	0.87	1.0
Compound_579	CCOC(=O)CC(C(CC(Cl)(Cl)Cl)Cl)(C)C	0.86	1.0
Compound_580	O=C1C(c2ccc3c(n2)ccc2c3cc(cc2O)S(=O)(=O)O)C(=O)c2c1cccc2	0.9	1.0
Compound_581	CC(SSSSC(C)C)C	0.96	1.0
Compound_582	C=C[Si](O[Si](c1ccccc1)(O[Si](C=C)(C)C)O[Si](C=C)(C)C)(C)C	0.96	1.0
Compound_583	CCCCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	0.85	1.0
Compound_584	FC(OC(C(F)F)F)F	0.85	1.0
Compound_585	OC(=O)c1ccccc1N=Nc1ccc(c2c1cccc2)Nc1ccccc1	0.41	0.0
Compound_586	COc1ccc(c(c1)OC)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O	0.93	1.0
Compound_587	CCCCCCCC[Sn](OC(=O)C=CC(=O)OCCCCCCCCCCCCCCCCCC)(OC(=O)C=CC(=O)OCCCCCCCCCCCCCCCCCC)CCCCCCCC	0.94	1.0
Compound_588	CCOCCSP(=S)(Oc1ccc(cc1Cl)Cl)C	0.8	1.0
Compound_589	CCC=CCCOCC(OC)OC	0.83	1.0
Compound_590	CCCCCCCCCCCCCC(C(=O)OCC(COC(=O)C(CCCCCCCCCCCCC)C)(COC(=O)C(CCCCCCCCCCCCC)C)COC(=O)C(CCCCCCCCCCCCC)C)C	0.62	1.0
Compound_591	COC(=O)C(S)C	0.93	1.0
Compound_592	OCC(OC(=O)C(O)C)COC(=O)C(O)C	0.47	0.0
Compound_593	CCOCCOC(=O)c1ccc(cc1)N(=O)=O	0.93	1.0
Compound_594	[O-]CCS	0.93	1.0
Compound_595	CCCCCCC1C(=O)CCC1C(=O)CC	0.94	1.0
Compound_596	C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C	0.15	0.0
Compound_597	CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(c(c1)NC(=O)c1cc(N=Nc2ccccc2C(=O)OCCCC)c2c(c1O)cccc2)N(CC)CC	0.13	0.0
Compound_598	[O-]S(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)C(=O)Nc1ccc(cc1)N=Nc1ccc(cc1N)O)N)O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.97	1.0
Compound_599	CC(=O)OCC1CC(CC=C1C)C(C)C	0.55	1.0
Compound_600	CCC(C(=O)Oc1ccccc1OC)c1ccccc1	0.87	1.0
Compound_601	NC(C(C)(C)C)O	0.29	0.0
Compound_602	OCCN1c2cc(C)ccc2C(CC1(C)C)C	0.03	0.0
Compound_603	CC1=CC2(C(CC1)C2(C)C)C(=O)C	0.89	1.0
Compound_604	BrCC(C(=O)Nc1ccc(c(c1)N=Nc1c(O)n(CC)c(=O)c(c1C)C(=O)N)S(=O)(=O)O)Br	0.27	0.0
Compound_605	OCCN(c1ccc(cc1)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)CC	0.23	0.0
Compound_606	Oc1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O	0.97	1.0
Compound_607	Nc1ccc(c(c1)C)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.98	1.0
Compound_608	COc1cc(C=O)cc(c1OCCOC)OC	0.47	0.0
Compound_609	CCOC(=O)C(C(=O)NCCC(CC(CNC(=O)C(C(=O)OCC)C(=O)C)(C)C)C)C(=O)C	0.04	0.0
Compound_610	CCCCCCC(CCCC)O	0.89	1.0
Compound_611	Clc1nc(Nc2ccc(c(c2)N)S(=O)(=O)[O-])nc(n1)Cl	0.95	1.0
Compound_612	OCC1(C)CCC(CO1)C	0.53	1.0
Compound_613	CC=C(Cc1oc2c([n+]1CCCOS(=O)(=O)[O-])cc(cc2)c1ccccc1)C=c1oc2c(n1CCCOS(=O)(=O)[O-])cc(cc2)c1ccccc1	0.2	0.0
Compound_614	OC(=O)CNC(P(=O)(O)O)P(=O)(O)O	0.01	0.0
Compound_615	NCCCC=CCCC=CCCCN	0.75	1.0
Compound_616	CC1CCC(C(C1)(O)C(O)C)C(C)C	0.45	0.0
Compound_617	Cc1cnc(c(n1)C(=O)C)C	0.64	1.0
Compound_618	Fc1ccc(cc1)P(=O)(c1ccc(cc1)F)c1ccccc1	0.99	1.0
Compound_619	CC=CC=CCCCCCCCOC(=O)C	0.94	1.0
Compound_620	COc1ccc(cc1)C=C1C(=O)C2(C(C1CC2)(C)C)C	0.25	0.0
Compound_621	CCCCCCCCCCCCCC[N+](CCC[Si](OC)(OC)OC)(C)C	0.59	1.0
Compound_622	CCCCCCCCCCCCCC(=O)NC(C(=O)OCC)CCCNC(=N)N	0.48	0.0
Compound_623	CCCC(=O)c1cc(F)ccc1OCC(CNC(C)(C)C)O	0.01	0.0
Compound_624	CCCCC(CNc1ccc2c(c1N=Nc1ccccc1)cccc2)CC	0.15	0.0
Compound_625	COc1cc(N)c(cc1N=Nc1ccccc1Cl)OC	0.93	1.0
Compound_626	OCCc1sc[n+](c1C)CC	0.61	1.0
Compound_627	ClCc1ccccc1CC[Si](OC)(OC)OC	0.94	1.0
Compound_628	Nc1nc(Cl)nc(n1)Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N=Nc1ccc(c2c1cccc2)N=Nc1c2cc(cc(c2ccc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.96	1.0
Compound_629	O=S(=O)(c1ccccc1OCC1CO1)c1ccccc1OCC1CO1	0.75	1.0
Compound_630	O(CC1(COCC2CO2)CCC2C1C1CCC2C1)CC1CO1	0.81	1.0
Compound_631	CCCCCCCC(CO)CC	0.97	1.0
Compound_632	OC1(O)CCNCC1	0.04	0.0
Compound_633	OCNC(=NCO)NC#N	0.38	0.0
Compound_634	ClCCC(OP(=O)(OC(CCCl)Cl)OC(CCCl)Cl)Cl	0.98	1.0
Compound_635	CCCCCCCCCCCCCCCCSCCC(=O)O	0.86	1.0
Compound_636	CCCCC=C(CCC)CO	0.59	1.0
Compound_637	OC(=O)CCC(C(=O)O)NC(=O)c1cccc(c1c1cnc2c(n1)c(N)nc(n2)N)N(C)C	0.01	0.0
Compound_638	CCCCCCCOC(=O)C(CC)C	0.93	1.0
Compound_639	CCC=CCCOCC(OCC)OCC	0.88	1.0
Compound_640	Oc1c(N=Nc2ccc(cc2)S(=O)(=O)[O-])c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_641	CCCCCCCC(=O)OCC(C1OCC(C1O)O)O	0.58	1.0
Compound_642	CCCCCCCCCc1c2ccccc2c(c(c1CCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O	0.42	0.0
Compound_643	CCCC[Si]1(C)O[Si](C)(CCCC)O[Si](O[Si](O1)(C)ON(CC)CC)(C)ON(CC)CC	0.89	1.0
Compound_644	CC(=O)OC(C(CC1C(C)CCCC1(C)C)C)C	0.75	1.0
Compound_645	CC(=O)C(CC1C(C)CCCC1(C)C)C	0.94	1.0
Compound_646	CC[n+]1c(C=CN(c2ccccc2)C(=O)C)oc2c1cc(C)c(c2)C	0.15	0.0
Compound_647	[O-]C(=O)C1C=C(C(=CC1(N)Cc1ccco1)Cl)S(=O)(=O)N	0.08	0.0
Compound_648	ClCc1cn(=O)c(c(n1)C#N)N	0.14	0.0
Compound_649	CSSC(C)C	0.98	1.0
Compound_650	CCCCCCCCC=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC	0.96	1.0
Compound_651	CCNCC(O)C	0.51	1.0
Compound_652	Clc1ccc(cc1)c1oc(nc1c1ccc(cc1)Cl)SC(C(=O)O)C	0.78	1.0
Compound_653	CCCCCCCCCCCCCCCC(=O)N[N+](CC=C)(C)C	0.6	1.0
Compound_654	OC(=O)CCCCCCCCCCCCCCc1ccccc1	0.1	0.0
Compound_655	CC(CC(C)(C)C)CC(=O)C	0.91	1.0
Compound_656	CCOC(=O)OC(Cl)C	0.94	1.0
Compound_657	NC(=O)CC[n+]1ccsc1N=Nc1c2ccccc2n(c1c1ccccc1)C	0.03	0.0
Compound_658	OCC1OC([O-])C(C(C1O)O)OC1OC=CC2C1C(C)(O)CC2O	0.38	0.0
Compound_659	OC(c1ccccc1)C(=O)Cl	0.96	1.0
Compound_660	O=CC=CC(=CCC1=C(C)CCCC1(C)C)C	0.88	1.0
Compound_661	CC(CCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C)C	0.93	1.0
Compound_662	CCCC1OC1CC	0.89	1.0
Compound_663	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)Oc1ccc(cc1)C(=O)O)Cl)C(CC)(C)C)(C)C	0.08	0.0
Compound_664	CC(CC(OC(=O)C=CC(=O)OC(CC(C)C)CC(C)C)CC(C)C)C	0.77	1.0
Compound_665	N#CC1=NN(C(=O)C1N=Nc1cc(ccc1OC)S(=O)(=O)Nc1cccc(c1)S(=O)(=O)Nc1cc(C(=O)NCCCCOc2ccc(cc2C(CC)(C)C)C(CC)(C)C)c(c2c1cccc2)O)c1ccccc1	0.04	0.0
Compound_666	COCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(I)cc(cc1N(=O)=O)N(=O)=O)CCOC	0.55	1.0
Compound_667	CCOC(=O)CN1CC(CC1=O)O	0.03	0.0
Compound_668	CCCCC(C(=O)C)CO	0.85	1.0
Compound_669	CCN(c1cccc(c1)C)CC[N+](C)(C)C	0.17	0.0
Compound_670	COP(=O)(c1ccccc1)Cl	0.94	1.0
Compound_671	CCOC(=O)C(C(=O)OCC)(Cc1cccc2c1cccc2)CC1CCCO1	0.88	1.0
Compound_672	O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C	0.75	1.0
Compound_673	CCCCCCCCCCCCc1ccc(cc1)OP(Oc1ccc(cc1)CCCCCCCCCCCC)Oc1ccc(cc1)CCCCCCCCCCCC	0.96	1.0
Compound_674	Cc1ccccc1Oc1ccccc1N(=O)=O	0.98	1.0
Compound_675	Oc1cc(O)cc(c1)C(=O)CN(Cc1ccccc1)CCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_676	CC(OC(=O)C(C)(C)C)Cl	0.91	1.0
Compound_677	[O-]C(=O)C(CC#C)(Cl)C	0.78	1.0
Compound_678	COc1c(cc2c(c1Cc1c(OC)c(cc3c1cccc3)C(=O)O)cccc2)C(=O)O	0.52	1.0
Compound_679	O=C1CCCCCCCCCCCC=C1	1.0	1.0
Compound_680	O=C1CCCCCCCCCCC=CC1	1.0	1.0
Compound_681	Clc1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(=Cc1sc3c([n+]1CCCS(=O)(=O)[O-])cc(cc3)Cl)s2	0.82	1.0
Compound_682	N#CCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1	0.98	1.0
Compound_683	Cn1c(=O)[nH]c2c(c1=O)[nH]c(=O)n2C	0.01	0.0
Compound_684	CCCCCC1(CCCC1=O)C(=O)OC	0.81	1.0
Compound_685	N#CNc1nc(C)cc(n1)C	0.87	1.0
Compound_686	CCCCc1ccccc1c1ccccc1	0.88	1.0
Compound_687	CCC=CCCCCC(=O)O	0.35	0.0
Compound_688	CC1CCC2C(O1)(C)C=CCC2(C)C	0.9	1.0
Compound_689	CC(c1cc(cc(c1O)C(C)(C)C)C1OCC2(CO1)COC(OC2)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C	0.95	1.0
Compound_690	OCc1ccccc1CC	0.55	1.0
Compound_691	OC(=O)c1ncc[nH]1	0.08	0.0
Compound_692	CCOC(=O)c1c2c3ccccc3c(=O)c3c2c(n(c1=O)C)ccc3Nc1ccc(cc1S(=O)(=O)[O-])C	0.96	1.0
Compound_693	CCn1c(C)cc(c1C)C=Cc1oc2c([n+]1CC)cccc2	0.32	0.0
Compound_694	CCNc1cc2[o+]c3cc(NCC)c4c(c3nc2cc1C)cccc4	0.3	0.0
Compound_695	S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])NC(=O)C	0.87	1.0
Compound_696	OCC1OC(C(C1O)N=N#N)n1ccc(nc1=O)N	0.01	0.0
Compound_697	Cc1cnc(cn1=O)C(=O)O	0.01	0.0
Compound_698	CCCCCCOC(OC)C	0.94	1.0
Compound_699	COC(=O)C(c1ccc(cc1)NCC(=C)C)C	0.76	1.0
Compound_700	OCCNc1nc(Nc2ccc(c(c2)C)N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])nc(n1)Nc1ccc(c(c1)C)N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-]	0.75	1.0
Compound_701	C=Cc1ccccc1CN(C)C	0.05	0.0
Compound_702	CC(CCCCCCCCCCOP(=O)(O)O)C	0.83	1.0
Compound_703	CCOc1ccc(cc1)CNN=CC1=[N+](C)c2c(C1(C)C)cccc2	0.03	0.0
Compound_704	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)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_705	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)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_706	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N	0.98	1.0
Compound_707	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N	0.98	1.0
Compound_708	O=CC(NC(=O)C(C(C)C)NC(=O)C(NC(=O)NCCC1(CC=CC=C1)C(=O)O)CCCNC(=N)N)CCCNC(=N)N	0.03	0.0
Compound_709	Nc1ccc(c(c1)N)N=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.98	1.0
Compound_710	CCN(c1ccc2c(c1)OC1(C=C2)N(C)c2ccccc2N(C1=O)C)CC	0.28	0.0
Compound_711	CCP(=O)(OP(=O)(CC)C)C	0.88	1.0
Compound_712	COc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)OC	0.93	1.0
Compound_713	O=C(N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)OCc1ccc(cc1)N=Nc1ccccc1	0.01	0.0
Compound_714	ClC1CCc2c1cccc2	0.91	1.0
Compound_715	O=Cc1cccc(c1)OC(C(F)F)(F)F	0.95	1.0
Compound_716	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)S(=O)(=O)[O-])nc(n2)N(CCC#N)CCO)nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])CCC#N	0.14	0.0
Compound_717	OC(=O)C=CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.15	0.0
Compound_718	BrCC1Cc2c(O1)ccc(c2)F	0.95	1.0
Compound_719	CCC=CCC=CCC=CCCCCCCCC(=O)Cl	0.99	1.0
Compound_720	OCCN(S(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc1c(C)[nH]c2c1cccc2)CCO	0.07	0.0
Compound_721	NC(=O)C1(CCNCC1)c1ccccc1	0.02	0.0
Compound_722	CC(=O)OCCS[Sn](SCCOC(=O)C)(SCCOC(=O)C)C	0.86	1.0
Compound_723	CCOC(=O)C(c1cscc1)C1CCCCC1	0.91	1.0
Compound_724	CCC(=Cc1ccccc1)C(=O)OCC	0.85	1.0
Compound_725	COc1cc(ccc1N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1ccc(cc1N)N	0.97	1.0
Compound_726	CC(C1CCCC1)O	0.78	1.0
Compound_727	CN(c1ccc(cc1)N=Nc1ccc(cc1)N=Nc1ccccc1)C	0.7	1.0
Compound_728	OC(=O)C(Cc1ccc(cc1)OCc1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C	0.12	0.0
Compound_729	CC(COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCC(O)C)O	0.77	1.0
Compound_730	OCCCC(c1ccc(cc1)F)c1ccc(cc1)F	0.51	1.0
Compound_731	ClC(=O)C1([NH3+])CCCCC1	0.46	0.0
Compound_732	Nc1ccc2c(c1)[o+]c1c(n2)c2ccccc2c(c1)N	0.84	1.0
Compound_733	COc1ccc(cc1)COC(=O)Sc1nc(C)cc(n1)C	0.57	1.0
Compound_734	OC(=O)C=CC1(N)CC=CC=C1	0.04	0.0
Compound_735	CCC=CC(C(Cl)(Cl)Cl)OC(=O)C	0.95	1.0
Compound_736	CC[NH+]1C(C)N(c2c1cc(Cl)c(c2)Cl)CCC(S(=O)(=O)[O-])C	0.42	0.0
Compound_737	CC(=O)CNC(P(=O)(O)O)P(=O)(O)O	0.02	0.0
Compound_738	COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)Nc1ccccc1)c1ccc(c(c1)OC)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O	0.97	1.0
Compound_739	CCCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCCOC(=O)C	0.87	1.0
Compound_740	CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1N(C)C)N(C)C)C	0.72	1.0
Compound_741	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)CC(C)C)C)C	0.41	0.0
Compound_742	NC1C(C)CCC1N	0.04	0.0
Compound_743	NC(=O)Cc1ccc(cc1)C(F)(F)F	0.32	0.0
Compound_744	Oc1cc(cc2c1c(N=Nc1c(O)c3c(O)cc(cc3cc1S(=O)(=O)[O-])S(=O)(=O)[O-])cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.94	1.0
Compound_745	CC(C(=O)OC(C)C)Oc1cc(Cl)c(cc1Cl)Cl	0.98	1.0
Compound_746	OC(C(O)O)O	0.19	0.0
Compound_747	CC(CCCC)COC(=O)C=C	1.0	1.0
Compound_748	COCCO[Si](OCCOC)(C=C)C	0.7	1.0
Compound_749	CCCCCCCCCC(=O)CCCCCC	0.96	1.0
Compound_750	CCCCCCCCCOP(=O)(O)O	0.93	1.0
Compound_751	CC(=O)OC1C(OC(C(C1=O)O)C)OC1CC2(C(C1C(C(=O)C=CC(O)(C)C)(O)C)(C)CC(=O)C1(C2CC=C2C1CC(C(=O)C2(C)C)O)C)C	0.48	0.0
Compound_752	CCCCOC(=O)CC(C=C(C)C)(O)C	0.59	1.0
Compound_753	N#CC(CCC=C(C)C)C	0.45	0.0
Compound_754	CC(CN1CCOCC1)N	0.08	0.0
Compound_755	CCOP(=O)(OC=C(C=C(Cl)Cl)Cl)OCC	0.84	1.0
Compound_756	CC(=O)OC1CCCC=CCCC=CCC1	0.98	1.0
Compound_757	COc1cc(N=Nc2ccc(cc2)N(=O)=O)ccc1NCS(=O)(=O)[O-]	0.99	1.0
Compound_758	COc1cc(c(cc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1OC)S(=O)(=O)[O-])C)S(=O)(=O)[O-]	0.98	1.0
Compound_759	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)C)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_760	CCCCCCCc1ccc(cc1)C(=C)c1ccc(cc1)OCCC	0.92	1.0
Compound_761	CCCCCN1CN(CCCCC)CN(C1)CCCCC	0.68	1.0
Compound_762	OC(=O)C(C(C(=O)O)OC(=O)C)OC(=O)C	0.18	0.0
Compound_763	OCC(OC(=O)c1ccccc1)C	0.98	1.0
Compound_764	CC(c1ccncc1)CC=C(CCC=C(C)C)C	0.07	0.0
Compound_765	OC1CC2(C)C(C3C1C1(C)CCC4(CC51C(C3)O5)OCCO4)CCC2C1(C)OCCO1	0.17	0.0
Compound_766	CC(=O)Nc1cc(N=Nc2c(O)c(cc3c2cccc3)C(=O)Nc2cc(Cl)c3c(c2)[nH]c(=O)[nH]3)c(cc1C)Cl	0.06	0.0
Compound_767	Fc1ccc(cc1)C(=O)C(CCN1CCN(CC1)c1ccccc1)O	0.0	0.0
Compound_768	Clc1ccc(cc1)C(=O)C(CCN1CCN(CC1)c1ccccc1)O	0.01	0.0
Compound_769	ClCC=CBr	0.89	1.0
Compound_770	O=CC1CCC(=CC1)CCC1OC1(C)C	0.38	0.0
Compound_771	CCOC(=O)NN=CCCl	0.36	0.0
Compound_772	BrCCC[n+]1c2cc(ccc2c2c(c1c1ccccc1)cc(cc2)NC(=O)OCC)NC(=O)OCC	0.06	0.0
Compound_773	CCN(c1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccccc1)Cc1cccc(c1)S(=O)(=O)[O-]	0.95	1.0
Compound_774	CCN(c1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1ccccc1)Cc1cccc(c1)S(=O)(=O)[O-]	0.95	1.0
Compound_775	COC(=O)c1cc(ccc1OC)S(=O)(=O)CC	0.89	1.0
Compound_776	CCCCCCCCCCCCOCC=CCO[Sn](OC(=O)C=CC(=O)OCCCCCCCCCCCC)(OCC=CC(=O)OCCCCCCCCCCCC)CCCC	0.92	1.0
Compound_777	CCC1=CCS(=O)(=O)C1	0.51	1.0
Compound_778	Nc1ccc(cc1)N=Nc1ccc(cc1C)O	0.92	1.0
Compound_779	COc1cc(Cl)c(cc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1)N(=O)=O)OC	0.81	1.0
Compound_780	O=Cc1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl	0.91	1.0
Compound_781	CCCCCCC(CCC)CO	0.97	1.0
Compound_782	OCC(CCCCC(CO)O)O	0.79	1.0
Compound_783	CCCCCCCCCCCC(=O)N(CCC(=O)O)CCC(=O)[O-]	0.05	0.0
Compound_784	CC=C(N1CCCCC1)C=O	0.14	0.0
Compound_785	CCC(C#CC(O)C)O	0.77	1.0
Compound_786	CCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCC	0.83	1.0
Compound_787	N#CCC1CN(C)C2C(C1)c1cccc3c1c(C2)c([nH]3)Cl	0.1	0.0
Compound_788	C=CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.02	0.0
Compound_789	BrCC(COP(=O)(OCC(CBr)Br)OCCOC(=O)C(=C)C)Br	0.88	1.0
Compound_790	OCCN(c1cccc(c1C)O)CCO	0.14	0.0
Compound_791	CCC(c1cc(C)ccc1O)C	0.91	1.0
Compound_792	CCCCCCCC(=O)OCC=C(CCC=C(C)C)C	0.84	1.0
Compound_793	CCCCCCCCCCCCCCC=CC(C(=O)O)CC(=O)O	0.09	0.0
Compound_794	CC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC(C)C)C)CCCC(C)C	0.54	1.0
Compound_795	CCC(c1cc(ccc1OCCCCNC(=O)c1cc(Oc2ccc(cc2)N=Nc2c(O)c3c(NC(=O)C)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c2c(c1O)cccc2)C(CC)(C)C)(C)C	0.66	1.0
Compound_796	CC(N1CCC(CC1)Nc1ccc(cc1)Cl)C	0.02	0.0
Compound_797	COc1cc(N=Nc2ccc3c(c2)c(cc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])ccc1N	0.99	1.0
Compound_798	Oc1cc(O)c(cc1N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.96	1.0
Compound_799	CCC1CN2CCc3c(C2CC1=C(C#N)C#N)cc(c(c3)OC)OC	0.1	0.0
Compound_800	CC(CP(=O)(OCC(C)C)OCC(C)C)C	0.98	1.0
Compound_801	CC(CCCCCCCCCCOP(=O)=O)C	0.99	1.0
Compound_802	OCC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CC(O)C1(C2CC(CC1)(C)C)C(=O)O)C)C	0.04	0.0
Compound_803	CCCCCCCCCCCC1=NCCN1CCNCCNCCN	0.04	0.0
Compound_804	CCN(c1ccccc1)C(=S)SSC(=S)N(c1ccccc1)CC	0.9	1.0
Compound_805	CCCCCCCC1=NN(C(=O)C1=CC=Cc1ccccc1OCC(=O)O)c1c(Cl)cc(cc1Cl)Cl	0.02	0.0
Compound_806	CCCCOC1CO1	0.97	1.0
Compound_807	CC(=O)OC12CCCCC2CCCC1	0.95	1.0
Compound_808	CCOP(=S)(Oc1nn2c(c1Cl)nccc2C)OCC	0.67	1.0
Compound_809	N#Cc1ccccc1N=CN(C)C	0.43	0.0
Compound_810	COP(O[Si](C)(C)C)OC	0.83	1.0
Compound_811	CCCCCCCC(c1cc(C(CCCCCCC)C)c(c(c1)C(CCCCCCC)C)O)C	0.3	0.0
Compound_812	CCCCC(C(OC=O)(C)C)C	0.89	1.0
Compound_813	Cc1ccc(cc1)COC(=O)c1ccccc1	0.96	1.0
Compound_814	C[Si](c1ccccc1)(O[Si](c1ccccc1)(c1ccccc1)C)O[Si](c1ccccc1)(O[Si](c1ccccc1)(c1ccccc1)C)C	0.95	1.0
Compound_815	CC(COC(=O)N1C(OCC(C)C)C=Cc2c1cccc2)C	0.68	1.0
Compound_816	CCOC(=O)c1ccccc1NCC	0.32	0.0
Compound_817	CCOC(=O)Cc1csc(=S)[nH]1	0.51	1.0
Compound_818	CCCCCCCCCCCCCCC=COP(=O)(O)O	0.85	1.0
Compound_819	O=NC(C(ON(=O)=O)(C)C)C(C)(C)C	0.89	1.0
Compound_820	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])C	0.94	1.0
Compound_821	O=C(N(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O	0.48	0.0
Compound_822	CCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-]	0.82	1.0
Compound_823	SC1NN=C(C(=O)N1N)C(C)(C)C	0.18	0.0
Compound_824	CCN1C(C)[NH+](c2c1nc1ccccc1n2)CC	0.02	0.0
Compound_825	CCO[Si](OCC)(OCC)CCSSSSCC[Si](OCC)(OCC)OCC	0.93	1.0
Compound_826	CCC(C1(O)CCCCC1)C(=O)OCC	0.73	1.0
Compound_827	CCCCCCCCCCCCCCOCC1CO1	0.97	1.0
Compound_828	OCC1OC(Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)C(C(C1O)O)O	0.1	0.0
Compound_829	OC(=O)C1CSC(N1)(C)C	0.01	0.0
Compound_830	CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C	0.12	0.0
Compound_831	OCC1OC(OC2OC=CC3C2C2(CO)OC2C3OC(=O)c2ccc(c(c2)OC)O)C(C(C1O)O)O	0.38	0.0
Compound_832	OCCOCCOCC1CCCO1	0.98	1.0
Compound_833	CCCCCCCCCCCCS(=O)(=O)CC#N	0.8	1.0
Compound_834	CC1CCCC(C1C(=O)C)(C)C	0.88	1.0
Compound_835	CC(=COC(=O)C)C=COC(=O)C	0.54	1.0
Compound_836	OCC1OC2C(C1O)Oc1n2cc(F)c(=N)n1	0.01	0.0
Compound_837	CCC=CCCC#C	0.96	1.0
Compound_838	COC(=O)C1CCCCC1=O	0.79	1.0
Compound_839	COC1=Cc2ccccc2C(c2c1scc2)(O)C1CCN(CC1)C	0.01	0.0
Compound_840	OC(COc1cc(C)cc(c1C(=O)c1ccccc1)C)CNC(C)C	0.01	0.0
Compound_841	ClCc1nc2ccc(cc2c(n1=O)c1ccccc1)Cl	0.49	0.0
Compound_842	OCC(COCC=C)Br	0.92	1.0
Compound_843	C=CCOCC(COP(=O)(O)O)Br	0.81	1.0
Compound_844	CCC(=CCC(C(OC(=O)C)C)C)C	0.75	1.0
Compound_845	CCCCCCCCN(c1nc(nc(n1)N(CCCCCC)CCCCCC)N(CCCC)CCCC)CCCCCCCC	0.63	1.0
Compound_846	CN(CCOC(OCCN(C)C)OCCN(C)C)C	0.09	0.0
Compound_847	COc1ccc2c(c1)oc(c2)C1N(C)c2c([NH+]1Cc1ccccc1)cccc2	0.23	0.0
Compound_848	CCN1CCSC1=Cc1sc2c([n+]1C)ccc(c2)N(=O)=O	0.28	0.0
Compound_849	NCCNCCNCC(O)C	0.48	0.0
Compound_850	CC1(CC)CC(=O)OC1=O	0.72	1.0
Compound_851	CCCCCCCCCCCCC(C(=O)Cl)Oc1ccc(c(c1)C(C)(C)C)OC(=O)C	0.89	1.0
Compound_852	CCCCC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)Cl)C(=O)CO	0.8	1.0
Compound_853	CC(C(=C(O)O)Br)Br	0.86	1.0
Compound_854	[O-]CCOCCCC	0.96	1.0
Compound_855	CC(CC(=O)OC1CCCC=C1)C	0.98	1.0
Compound_856	CCCCCCCCCCC(CN(CCC(=O)N(CCOC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])CCO)C)O	0.11	0.0
Compound_857	CCN(CCOC(=O)C(Cc1ccc2c(c1)cccc2)CC1CCCO1)CC	0.06	0.0
Compound_858	CCN1CCCC(=O)C1	0.25	0.0
Compound_859	OCC(OCC(OC(CO)CO)CO)COC(COC(CO)CO)CO	0.81	1.0
Compound_860	CC(OC(=O)C=C)CCC	0.99	1.0
Compound_861	Cc1cc(C(c2ccccc2)C)c(cc1C)C(c1ccccc1)C	0.99	1.0
Compound_862	Cc1ccc2c([n+]1CCCS(=O)(=O)[O-])cccc2	0.85	1.0
Compound_863	OC(=O)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCNC(=N)N	0.0	0.0
Compound_864	CC(=O)OCCCc1ccccn1	0.32	0.0
Compound_865	CC(C1CCCCC1)CC(C1CCCCC1)(CC(C1CCCCC1)(C)C)C	0.96	1.0
Compound_866	Clc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)Cl	0.88	1.0
Compound_867	COc1cccc2c1nc1ccccc1[n+]2C	0.69	1.0
Compound_868	CCCCCCCCCCCCCC(OS(=O)(=O)[O-])OC(=O)C	0.26	0.0
Compound_869	CCCCCCCCCCCC(=O)NCCNCCNCCN	0.54	1.0
Compound_870	BrCc1c(F)c(F)cc(c1F)F	0.9	1.0
Compound_871	O=N(=O)c1c(N(=O)=O)c(cc(c1N(=O)=O)N)N(=O)=O	0.76	1.0
Compound_872	CCCCCCCCCCCCOC(=O)C(Cc1ccc(c(c1)O)O)N	0.49	0.0
Compound_873	O=C(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C	0.14	0.0
Compound_874	COC(=O)C(C(=O)OC)(Br)Br	0.82	1.0
Compound_875	O=C1C(CCCC1=C1CCCCC1)C1=CCCCC1	0.94	1.0
Compound_876	COc1cc(c(cc1SCCCC)Cl)[N+]#N	0.93	1.0
Compound_877	CCCCCCCC[Sn](OC(=O)C=CC(=O)OCC)(OC(=O)C=CC(=O)OCC)OC(=O)C=CC(=O)OCC	0.96	1.0
Compound_878	O=C(C1CC=CCC1(C)C(=O)OCC1CO1)OCC1CO1	0.35	0.0
Compound_879	CCCCCCCCCCCCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCCCCCCCCCCCC)C	0.09	0.0
Compound_880	IC[N+](C)(C)C	0.75	1.0
Compound_881	CC(=O)c1ccc(cc1)OS(=O)(=O)[O-]	0.28	0.0
Compound_882	O=C(C(=C)C)OC1C(C)(C)C(C1(C)C)OC(=O)C(=C)C	0.64	1.0
Compound_883	CC1(CCCCC)CCC(=O)O1	0.78	1.0
Compound_884	Cc1ccccc1Nc1cccc2c1c(ccc2)S(=O)(=O)O	0.82	1.0
Compound_885	Nc1ccc(c(c1)S(=O)(=O)O)N1N=C(C(C1=O)N=Nc1ccccc1S(=O)(=O)O)C(=O)O	0.32	0.0
Compound_886	OC(COc1cccc2c1cc([nH]2)C)CNC(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C	0.0	0.0
Compound_887	CCCCOc1cc(N2CCCC2)c(cc1[N+]#N)OCCCC	0.08	0.0
Compound_888	COC(=O)C1C(C1(C)C)C(OC)OC	0.81	1.0
Compound_889	CCCCCCCCCCCCCCCCC(C(=O)OC)C(=O)O	0.27	0.0
Compound_890	Nc1ccc(cc1)N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O	0.98	1.0
Compound_891	OCCC(CCC(C(C)C)O)C	0.74	1.0
Compound_892	COC(CCCC(CC=CC(=CC(=O)O)C)C)(C)C	0.45	0.0
Compound_893	CC1=C(O)C(CCC1=O)C(=O)OC	0.65	1.0
Compound_894	CCC(C1CC(C=C1C(CC(=O)CC(=O)O)O)C(CC)C)C	0.03	0.0
Compound_895	CC(=O)OC1CC2CC(C1C)C2(C)C	0.78	1.0
Compound_896	COC(=O)C(c1ccccc1)(N(C)C)CC	0.01	0.0
Compound_897	OC(=O)CCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1nc(N)[nH]c2=O	0.0	0.0
Compound_898	COC1OC(C(C1)C=O)OC	0.27	0.0
Compound_899	O=c1cc(c2c(o1)c1CCCN3c1c(c2)CCC3)C(F)(F)F	0.5	0.0
Compound_900	O=c1oc2cc3N(C)CCCc3cc2c(c1)C(F)(F)F	0.4	0.0
Compound_901	CCOc1ccc(cc1)NC(=O)C(C(C)C)Br	0.93	1.0
Compound_902	CCO[Si](c1ccccc1)(O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)OCC	0.98	1.0
Compound_903	CC(=O)N1CN(CN(CN(C1)C(=O)C)C(=O)C)C(=O)C	0.3	0.0
Compound_904	CCC=CCC1CCCC1=O	0.87	1.0
Compound_905	COc1cc2CN(CCc2cc1OCC(CNC(C)C)O)C(=O)C	0.02	0.0
Compound_906	CC(CC1OCCC(=C1)C)C	0.1	0.0
Compound_907	CC(CC1OCCC(=C)C1)C	0.7	1.0
Compound_908	CC1(C)C2CCC(C31CO3)C2	0.46	0.0
Compound_909	CC(=C)C(=O)OCC[N+](CC1CO1)(C)C	0.05	0.0
Compound_910	COC(=O)C(C(C(OC(C(OC(=C(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F	0.59	1.0
Compound_911	CCCC(C(=O)O)C(C)C	0.6	1.0
Compound_912	CC1OC2(OC1C)CCC(CC2)C(C)(C)C	0.24	0.0
Compound_913	CCCCCC1CCC(CC1)C(=O)Oc1ccc(cc1)C#N	0.97	1.0
Compound_914	Clc1ccc(c(c1)Cl)C=C(c1ccc(cc1N(=O)=O)C(F)(F)F)C(=O)O	0.7	1.0
Compound_915	Oc1cccc(c1Cc1ccccc1)Cc1ccccc1	0.99	1.0
Compound_916	CC1CC(=O)N(C1=O)c1cccc(c1)N1C(=O)CC(C1=O)C	0.05	0.0
Compound_917	CC(=O)O[Si]([Si](C)(C)C)(OC(=O)C)OC(=O)C	0.87	1.0
Compound_918	BrC(=C)C(=O)Nc1ccc(c(c1)S(=O)(=O)c1ccc(c(c1)S(=O)(=O)O)C)N=Nc1c(N)ccc2c1ccc(c2)S(=O)(=O)O	0.93	1.0
Compound_919	C=CC(=O)OC1CCC2C(C1)CCCC2	1.0	1.0
Compound_920	SC(=O)SSSSC(=O)S	0.25	0.0
Compound_921	C=CC(=O)OCC(OC(=O)Nc1ccc(c(c1)NC(=O)OC(COC(=O)C=C)C)C)C	0.2	0.0
Compound_922	Nc1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O	0.99	1.0
Compound_923	CC(C1SCC=N1)CC	0.64	1.0
Compound_924	CCCCC#CCCCCOC1CCCCO1	0.95	1.0
Compound_925	CC(CN(Cc1cc(CN(CC(O)C)CC(O)C)c(c(c1)CN(CC(O)C)CC(O)C)O)CC(O)C)O	0.01	0.0
Compound_926	O=C(C(c1ccccc1)OC1CCCCO1)c1ccccc1	0.97	1.0
Compound_927	CC(CCC=C(C)C)CCOC(=O)C(=C)C	0.86	1.0
Compound_928	CCCCOC(=O)Sc1nnnn1c1ccccc1	0.4	0.0
Compound_929	Oc1cc(Cl)c[nH]c1=O	0.17	0.0
Compound_930	CCCCC1OC1CCCC	0.9	1.0
Compound_931	[S-]C(=S)NC(O)C	0.89	1.0
Compound_932	CCC(c1ccccc1)C(=N)NO	0.12	0.0
Compound_933	CC(=O)C(c1ccccc1)c1ccc(cc1)Cl	0.95	1.0
Compound_934	CCCC(OC(=O)C=C)O	0.82	1.0
Compound_935	N#Cc1ccc2c(c1)n(CCOC(=O)C)c(=CC=CC1N(CCOC(=O)C)c3c([NH+]1CC)ccc(c3)C#N)n2CC	0.01	0.0
Compound_936	CC(=O)C1CCC2=CCCC(C2C1)(C)C	0.94	1.0
Compound_937	CCCCC(C(=O)OCC1CCC(CC1)COC(=O)C(CCCC)CC)CC	0.63	1.0
Compound_938	CC=C(C=O)Cl	0.81	1.0
Compound_939	CC(=O)Oc1ccccc1C(=O)Oc1cccc2c1c(OC(=O)c1ccccc1OC(=O)C)c1c(c2)cccc1O	0.91	1.0
Compound_940	ClCC(COCC(C)C)O	0.95	1.0
Compound_941	CC1=CCC(CC1)C(Cl)(C)C	0.94	1.0
Compound_942	Nc1ccc(cc1Cl)C(F)(F)F	0.87	1.0
Compound_943	c1ccc2c(c1)c1ccc(cc1C2)c1ccc2c(c1)Cc1c2cccc1	0.98	1.0
Compound_944	CCN(c1ccc(cc1)CC1C(O)c2c(C1=O)cccc2)CC	0.14	0.0
Compound_945	CC(OC(=O)C1CCC(=O)N1)C	0.01	0.0
Compound_946	CCOC1CC2CC1C1C2CC=C1	0.98	1.0
Compound_947	CCC(C1CCCCC1(C#C)OC(=O)C)C	0.68	1.0
Compound_948	SCCN(C(C)C)C(C)C	0.43	0.0
Compound_949	CCOc1ccc(cc1)C(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C	0.41	0.0
Compound_950	CCCCCCCCCCCCCCCCOC(=O)C(N)C	0.73	1.0
Compound_951	CCOC(=O)C(c1cccc2c1occ2c1ccccc1)(O)C	0.81	1.0
Compound_952	NCCCNCCCOCCCCCCCCCCC(C)C	0.4	0.0
Compound_953	Nc1nc(NCCNc2nc(N)nc(n2)N)nc(n1)N	0.39	0.0
Compound_954	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCO	0.52	1.0
Compound_955	CCCCCCCCCCCCCC=CCC1CC(=O)OC1=O	0.81	1.0
Compound_956	CC(NN=C1CCCCC1)(C)C	0.17	0.0
Compound_957	CCc1nc(c(o1)CC)C	0.67	1.0
Compound_958	CCc1nc(c(o1)CC)CC	0.64	1.0
Compound_959	OC=C1CC2(C)C(=CC1=O)CCC1C2CCC2(C1CCC2O)C	0.18	0.0
Compound_960	[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])Nc1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)N1CCOCC1)Nc1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)N1CCOCC1	0.48	0.0
Compound_961	BrCC(COS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)Br	0.94	1.0
Compound_962	CCCCOCCOCC(OCC(O)C)C	0.78	1.0
Compound_963	Fc1ccc(c(c1)F)c1ccc(cc1)C(=O)C	0.96	1.0
Compound_964	CCCCCCCCCC[N+](CC(=O)Nc1ccc(cc1)F)(C)C	0.18	0.0
Compound_965	CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC[N+](Cc1ccccc1)(C)C	0.84	1.0
Compound_966	CCCCCCCCCCCCCCCCOC(=O)C(CCCCN)N	0.54	1.0
Compound_967	CCOC(=O)C(CCCNC(=N)N)N	0.3	0.0
Compound_968	O=COC1CC2CC1CC2	0.96	1.0
Compound_969	O=C(OC(C)(C)C)NC(C(=O)NCC(=O)Oc1cc(Cl)c(cc1Cl)Cl)C	0.14	0.0
Compound_970	O=C1c2ccccc2C(=O)c2c1c(c(cc2)S(=O)(=O)O)S(=O)(=O)O	0.22	0.0
Compound_971	CC(Cc1cccc2c1cccc2)(C)C	0.99	1.0
Compound_972	CCC(CO)(O)C	0.79	1.0
Compound_973	CC(C(=O)N(C)C)Cc1ccccc1	0.57	1.0
Compound_974	OCC(=O)C12OCCCCOC1CC1C2(C)CC(O)C2C1CCC1=CC(=O)C=CC21C	0.39	0.0
Compound_975	O=CC(c1ccc(cc1)CC(C)C)C	0.95	1.0
Compound_976	O=C1OC2(c3c1cccc3)OC=C(C2=O)c1ccccc1	0.6	1.0
Compound_977	COc1cc(O)ccc1c1c(Cc2ccc(c(c2)O)O)c2oc3cc(=O)c(cc3cc2c2c1cc(OC)c(c2OC)O)O	0.92	1.0
Compound_978	CC(C(=O)O)CNC(=O)c1ccccc1	0.02	0.0
Compound_979	Clc1c(Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])nc(nc1C)S(=O)(=O)C	0.94	1.0
Compound_980	NCCCC=CCCC=CCCC(=O)O	0.02	0.0
Compound_981	O=CCCC=CCCC(=O)O	0.19	0.0
Compound_982	NC(=O)CC(C(=O)O)NC(=O)OC=C	0.04	0.0
Compound_983	CN(c1ccc(cc1)C=Nc1ccccc1C(=O)O)C	0.04	0.0
Compound_984	CCCC=CCCC=O	0.92	1.0
Compound_985	CCOC(=O)C1CC2CCN1CC2	0.13	0.0
Compound_986	COc1cc(ccc1OC)CC(C(=O)O)(N)C	0.02	0.0
Compound_987	COC(=O)c1ccc(cc1C(=O)O)C(=O)c1cccc(c1)N	0.29	0.0
Compound_988	ON=Cc1cnc2c(c1)cccc2	0.37	0.0
Compound_989	CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCC	0.87	1.0
Compound_990	CCCCCCC1C(=O)CCC1C(=O)OCC	0.85	1.0
Compound_991	CCC(C1CCCCC1(O)C#C)C	0.58	1.0
Compound_992	CC(CCCCCc1c(cc(cc1N(=O)=O)O)N(=O)=O)C	0.73	1.0
Compound_993	CC(C=NCCN1CCN(CC1)C=C(C)C)C	0.08	0.0
Compound_994	CC1=NN(C(=O)C1C)c1ccc(cc1)S(=O)(=O)O	0.37	0.0
Compound_995	N#CC1CC2CCC1(OC)C=C2	0.97	1.0
Compound_996	NC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3	0.02	0.0
Compound_997	COc1cc(Cl)ccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.1	0.0
Compound_998	O=CCCC=CCCC=CCCC(=O)O	0.18	0.0
Compound_999	CC(C(=O)OCC=C)Cl	0.95	1.0
Compound_1000	[NH3+]c1ccc(c(c1)O)[NH3+]	0.62	1.0