Index	SMILES	Probability	Label
Compound_1	N#Cc1cc(F)ccc1Cl	0.97	1.0
Compound_2	CCN(c1ccc(cc1)C=Cc1cccc[n+]1CC)CC	0.4	0.0
Compound_3	O(CN(c1ccccc1)c1ccccc1)CN(c1ccccc1)c1ccccc1	0.83	1.0
Compound_4	c1ccc(c(c1)Cc1ccc(cc1)OCC1CO1)OCC1CO1	0.76	1.0
Compound_5	CCOC(OCCCC#CCO)C	0.98	1.0
Compound_6	CCOC(OCCCC=CCO)C	0.93	1.0
Compound_7	NC(=O)CCC1NC(=S)N(C1=O)c1ccccc1	0.03	0.0
Compound_8	Oc1cc(C)c(c(c1C1CCCCC1)C)I	0.72	1.0
Compound_9	CC(Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)C)C	0.89	1.0
Compound_10	CCCCCCCCC=CCCCCCCCC(=O)NC(C)C	0.74	1.0
Compound_11	CCN1C(=S)OCC1=O	0.76	1.0
Compound_12	Clc1ccc(cc1)C(=O)C=Cc1cc(Cl)ccc1c1cccs1	0.97	1.0
Compound_13	ClCC1CNC(=O)O1	0.05	0.0
Compound_14	OCC1CC2CC1C1C2CCC1	0.96	1.0
Compound_15	CC1CNCCC1(Nc1ccccc1)C(=O)N	0.01	0.0
Compound_16	OCCOCCOCCOC(=O)CCCCC(=O)O	0.57	1.0
Compound_17	CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CC	0.53	1.0
Compound_18	N#N=Nc1ccc(c(c1)C(=O)OC)Nc1ccc(cc1)OC	0.34	0.0
Compound_19	OC(=O)c1ccc(cc1)N1N=C(C(=CC=CC=Cc2c(C)nn(c2O)c2ccc(cc2)C(=O)O)C1=O)C	0.03	0.0
Compound_20	Oc1ccc(c(c1)N)O	0.91	1.0
Compound_21	N#Cc1c(O)cc(=O)[nH]c1C	0.62	1.0
Compound_22	CCn1c(=CC2=CC(=CC=CC3=CC(=Cc4sc5c([n+]4CC)cccc5)CC(C3)(C)C)CC(C2)(C)C)sc2c1cccc2	0.74	1.0
Compound_23	Cc1nccnc1CCC	0.53	1.0
Compound_24	CCCCCCCCCCCCCCCC=CCC(C(=O)[O-])CC(=O)[O-]	0.22	0.0
Compound_25	O=C(OCC(=C)C)OCC(=C)C	0.73	1.0
Compound_26	CCCCCCCCN(CCC(=O)NC(CS(=O)(=O)[O-])(C)C)CCC(=O)NC(CS(=O)(=O)[O-])(C)C	0.05	0.0
Compound_27	CCC(=O)C=CC1C(=C)CCCC1(C)C	0.89	1.0
Compound_28	COc1ccc(cc1N=Nc1cc(OC)c(cc1C)[N+]#N)S(=O)(=O)O	0.88	1.0
Compound_29	CC1COC(O1)C(C)C	0.8	1.0
Compound_30	CCC(C(=O)OCC=Cc1ccccc1)C	0.96	1.0
Compound_31	O=C1C=CC2(C(=C1)C(F)CC1C2(F)C(O)CC2(C1CC1C2(OC(O1)(C)C)C(=O)COC(=O)C1CC1)C)C	0.23	0.0
Compound_32	OCCCCCCCCCCCCC(C)C	0.94	1.0
Compound_33	CCOC(=O)C(=CC1CC2CC1C=C2)C#N	0.95	1.0
Compound_34	CCCC[Sn]1(CCCC)OS(=O)(=O)O1	0.73	1.0
Compound_35	ClC(C(Cl)(Cl)F)(SN(S(=O)(=O)C)c1ccccc1)Cl	0.98	1.0
Compound_36	CCCCCCC(CC=CCCCCCCCC(=O)NCCOC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])O	0.09	0.0
Compound_37	CCOC(=O)C1CC(=C(C1=O)O)C(=O)OCC	0.67	1.0
Compound_38	CCC(c1ccc(cc1)CC(C)C)C(=O)OCCOCC[NH+](CC)CC	0.11	0.0
Compound_39	Cc1cc(ccc1C)C(c1ccccc1)(CCc1ccccc1)C	0.97	1.0
Compound_40	CN1CCc2c(C1Cc1ccc(c(c1)O)O)cc(c(c2)O)O	0.09	0.0
Compound_41	CCN(C(=O)C1CC(C)CCC1C(C)C)CC	0.93	1.0
Compound_42	CCCc1scnc1CC	0.75	1.0
Compound_43	FP(=O)(F)F	0.95	1.0
Compound_44	CCN(c1ccc(cc1)N=Nc1nnc[nH]1)Cc1ccccc1	0.19	0.0
Compound_45	OCCN(c1ccc(c(c1)C)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CCO	0.5	0.0
Compound_46	ON=C1C(=N)N(C)C(=O)N(C1=O)C	0.03	0.0
Compound_47	COC(=N)CCCCCC(=N)OC	0.11	0.0
Compound_48	OC(=O)c1cccc2c1N=CC2=c1oc(=O)c2c3c1cccc3ccc2	0.61	1.0
Compound_49	O=C1c2c(CC1(C)c1ccccc1)cc(c(c2Cl)Cl)O	0.97	1.0
Compound_50	O=C1CCCCC(O1)C(C)(C)C	0.83	1.0
Compound_51	CC(=CCC1C(=CCC(C1C(=O)OC(=O)C1C(CC=C(C1CC=C(C)C)C)C(=O)O)C(=O)O)C)C	0.09	0.0
Compound_52	NNC(C)C	0.96	1.0
Compound_53	OCC1OC(Oc2cc(O)cc3c2cc(OC2OC(CO)C(C(C2O)O)O)c([o+]3)c2cc(OC)c(c(c2)OC)O)C(C(C1O)O)O	0.05	0.0
Compound_54	COC(=O)C(CSCc1ccccc1)N	0.13	0.0
Compound_55	C=CC1=NCCN1	0.18	0.0
Compound_56	CCCCCCCCC=CCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OC(=O)CCCCCCCC=CCCCCCCCC	0.52	1.0
Compound_57	CCCCCCCCOP(=O)(Oc1ccccc1)O	0.98	1.0
Compound_58	O=C=NC1CCC(C(C1)N=C=O)C	0.44	0.0
Compound_59	CC(=O)CCC1C(=O)CCC2C1CCC1(C2CCC1O)C	0.17	0.0
Compound_60	CC(COC=O)O	0.97	1.0
Compound_61	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)OC(CCCCCC)C	0.95	1.0
Compound_62	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)OCC(CC)C	0.96	1.0
Compound_63	COCC(C(=O)O)(C)C	0.25	0.0
Compound_64	CCCCCCCCCCCCCCCCCC(=O)NCCN(CCO)CCO	0.41	0.0
Compound_65	CC[n+]1c(C=C2C=C(C=c3sc4c(n3CCCS(=O)(=O)[O-])cccc4)CC(C2)(C)C)sc2c1cccc2	0.48	0.0
Compound_66	ClCCC=C(c1ccc(cc1)Cl)C	0.92	1.0
Compound_67	O=C(c1cccc(c1)N(=O)=O)CCN1CCCCCC1	0.13	0.0
Compound_68	CN1CCC2=C(C1)c1ccccc1Cc1c2cccc1	0.03	0.0
Compound_69	NCCNCC[SiH2]C(OC)OC	0.25	0.0
Compound_70	O=CNc1scc(n1)C(=NOC)C(=O)OCC	0.06	0.0
Compound_71	CN(c1ccc(cc1)C1OC(=O)c2c1ccc(c2)N(C)C)C	0.97	1.0
Compound_72	OC(COc1ccc(cc1)OCc1ccccc1)CNC(C)C	0.0	0.0
Compound_73	N#CC1(CCN(CC1)Cc1ccccc1)Nc1ccc(cc1)F	0.03	0.0
Compound_74	CCC(=O)N(C1(CCN(CC1)Cc1ccccc1)C(=O)OC)c1ccccc1	0.02	0.0
Compound_75	NC(=O)C1(CCN(CC1C)CCc1ccccc1)Nc1ccccc1	0.01	0.0
Compound_76	N#CC1CN1C(N1CC1C(=O)N)(C)C	0.13	0.0
Compound_77	CCCCCCCCCC=CCC(C(=O)OC)CC(=O)[O-]	0.38	0.0
Compound_78	CCCCCCCCCC(=O)OCC(CO)(CO)CC	0.53	1.0
Compound_79	CCCCCCCCCCCC(=O)OCC(CO)(CO)CC	0.53	1.0
Compound_80	COC(=O)CCC1=C(C)C2=CC3=NC(=CC4=NC(=CC5=NC(=CC1=N2)C(=C5C)CCC(=O)OC)C(=C4)C)C(=C3)C	0.13	0.0
Compound_81	OCC1OC(SC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O	0.17	0.0
Compound_82	CC(c1ccccc1Cl)O	0.98	1.0
Compound_83	C[Si]([Si](Cl)(C)C)(Cl)Cl	0.99	1.0
Compound_84	C[Si](CC[Si](Cl)(C)C)(Cl)C	0.96	1.0
Compound_85	[O-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	0.96	1.0
Compound_86	[O-]CCCCCCCCCCCCCCCCCCCCCCCCCC	0.96	1.0
Compound_87	[O-]CCCCCCCCCCCCCCCCCCCCCCCC	0.96	1.0
Compound_88	[O-]CCCCCCCCCCCCCCCCCCCCCC	0.96	1.0
Compound_89	[O-]CCCCCCCCCCCCCCCCCCCC	0.96	1.0
Compound_90	O=C1NCN(C21CCNCC2)c1ccc(cc1)F	0.01	0.0
Compound_91	CC(C(c1ccccc1)(Cc1ccccc1)O)[NH3+]	0.09	0.0
Compound_92	CCCCCCCCC(S(=O)(=O)O)CCCCCCCCC(=O)OC	0.31	0.0
Compound_93	COc1ccc2c(c1)oc(n2)C1N(C)c2c([NH+]1C)cccc2	0.19	0.0
Compound_94	ClCCC(OC)(OC)[SiH3]	0.96	1.0
Compound_95	CCCC[Sn](Cl)(O)O	0.94	1.0
Compound_96	[O-]C(=O)COc1cc(OCC(=O)[O-])c2c(c1)oc(cc2=O)c1ccccc1	0.59	1.0
Compound_97	CCCCCCCCC(S(=O)(=O)O)C(=O)OC	0.28	0.0
Compound_98	CCCCCCCCC=CCCCCCCC(S(=O)(=O)O)C(=O)OC	0.68	1.0
Compound_99	OC(=O)c1ccc(cc1)N1N=C(C(=Cc2c(C)nn(c2O)c2ccc(cc2)C(=O)O)C1=O)C	0.02	0.0
Compound_100	O=N(=O)c1c(F)cccc1Cl	0.94	1.0
Compound_101	CCCCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)C	1.0	1.0
Compound_102	CCO[Si](OCC)(C=C)C=C	0.84	1.0
Compound_103	C=CC1CC2CC1C(=C2)C	0.95	1.0
Compound_104	Oc1cc(ccc1N=Nc1c(O)ccc2c1c(ccc2)NS(=O)(=O)C)S(=O)(=O)N	0.13	0.0
Compound_105	CC(CCC(=O)O)O	0.11	0.0
Compound_106	BrCC(=O)N(c1ccc(cc1C(=O)c1ccccc1)Cl)CC(F)(F)F	0.4	0.0
Compound_107	CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCC	0.9	1.0
Compound_108	CCCCCS(=O)(=O)[O-]	0.17	0.0
Compound_109	CC(OC(=O)C=CC(=O)O)COC(=O)C(=C)C	0.59	1.0
Compound_110	CCCC1CCC(CC1)c1ccc(cc1)C#N	0.91	1.0
Compound_111	CCCCCC1CCC(CC1)c1ccc(cc1)C#N	0.84	1.0
Compound_112	CCCCCCC1CCC(CC1)c1ccc(cc1)C#N	0.84	1.0
Compound_113	Cc1ccc(cc1)c1ncccc1C	0.96	1.0
Compound_114	O=C1NC2(OC31CC(C)(C)NC(C3)(C)C)CC(C)(C)NC(C2)(C)C	0.02	0.0
Compound_115	CCCCCCCCC1OC(=O)C(C1)(Cl)Cl	0.96	1.0
Compound_116	S=c1nn[nH]n1CS(=O)(=O)O	0.39	0.0
Compound_117	CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCC	0.63	1.0
Compound_118	CC(N(C(=O)C(N)C)C(=O)OCc1ccccc1)C(=O)O	0.02	0.0
Compound_119	O=COC1(C)CCC(CC1)C(=C)C	0.55	1.0
Compound_120	CCCC(=O)C(CC(=O)OCC)C	0.68	1.0
Compound_121	CCOc1cc(NC(=O)c2ccccc2)c(cc1N=NN(CC(=O)[O-])C)OCC	0.05	0.0
Compound_122	CC(=O)Nc1ccc(cc1)N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)[O-]	0.98	1.0
Compound_123	COC(CCCC(C1CCC(=O)O1)C)(C)C	0.59	1.0
Compound_124	CCCCCCCCCCCC(=O)NC(C(=O)OC)CCCNC(=N)N	0.3	0.0
Compound_125	CCCC[N+](CCC)(CCC)CCC	0.67	1.0
Compound_126	CCCC1CCCOC1=O	0.92	1.0
Compound_127	CCCCCCCCCCCCCC1OC(=O)C(=C1C(=O)O)C	0.15	0.0
Compound_128	CC(C(CC(C)(C)C)C)C	0.95	1.0
Compound_129	FC(c1cccc(c1)C(Cl)(Cl)Cl)(F)F	0.85	1.0
Compound_130	Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.99	1.0
Compound_131	CCOC(=O)C1CC1(C)C	0.81	1.0
Compound_132	CCCCCCCCCCCCC(C(=O)Nc1ccc(c(c1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl)Cl)Oc1ccc(cc1)C(CC)(C)C	0.05	0.0
Compound_133	Nc1c(N)ccc2c1c1ccc3c4c1c(C2=O)ccc4c1c2c3ccc3c2c(cc1)C(=O)c1c3cccc1	0.87	1.0
Compound_134	O=COC1CC(C2C31CCCC(C3)(C)CC2)(C)C	0.68	1.0
Compound_135	NC(=O)CCC(C(=O)O)Nc1ccc2c(c1)cccc2	0.02	0.0
Compound_136	C=CS(=O)(=O)c1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.93	1.0
Compound_137	CCCCO[Sn](CCCC)(CCCC)Cl	0.95	1.0
Compound_138	COc1cc([N+]#N)c(cc1C#N)OC	0.88	1.0
Compound_139	ClC(=O)C1C2CCC(C1(C)C)C2	0.94	1.0
Compound_140	CC1CC(=O)OC1	0.8	1.0
Compound_141	CCOC(C(=O)[O-])OCC	0.72	1.0
Compound_142	NC(=O)CC(S(=O)(=O)[O-])C(=O)[O-]	0.04	0.0
Compound_143	Fc1cccc(c1Br)F	0.98	1.0
Compound_144	N#Cc1ccc(c(c1)F)F	0.95	1.0
Compound_145	CCC[NH+]1CCNCC1	0.13	0.0
Compound_146	CCCC(C(COC(=O)C=C)CC)OC(=O)C=C	0.93	1.0
Compound_147	CCC(=O)OCCS[Sn](SCCOC(=O)CC)(C)C	0.9	1.0
Compound_148	CCCC[Sn](SCCOC(=O)CC)(SCCOC(=O)CC)SCCOC(=O)CC	0.93	1.0
Compound_149	[O-]CCCCCCCCCCCCCC	0.96	1.0
Compound_150	CCCCCCCC(=O)O[Sn](CCCC)(CCCC)CCCC	0.99	1.0
Compound_151	COCC(Cn1ccnc1N(=O)=O)O	0.08	0.0
Compound_152	OCC(Cn1ccnc1N(=O)=O)O	0.02	0.0
Compound_153	CCCCCC=CCC=CC=CC=O	0.86	1.0
Compound_154	COC1=C(C)C(=C(C)C(=C(C)C(=C(C)C=CC=C(C(=O)NC2=CC(=O)c3c4C(=O)C(OC=C1)(C)Oc4c(C)c(c3C2=O)O)C)O)O)OC(=O)C	0.55	1.0
Compound_155	O=C(C=C(N)C)OCCSCCOC(=O)C=C(N)C	0.19	0.0
Compound_156	CCN(CCC(c1ccccc1)(C1CCCCC1)O)CC	0.05	0.0
Compound_157	O=CC1=C2C(C)(C)C3CC2(C(CC1)(C)C)CC3	0.91	1.0
Compound_158	OC(=O)c1cc(ccc1N=Nc1c(N)ccc2c1cc(cc2O)S(=O)(=O)O)N(=O)=O	0.98	1.0
Compound_159	CCC(COc1ccc(cc1)N=Nc1cc(C)c(cc1OC)N=Nc1cccc(c1)S(=O)(=O)[O-])O	0.83	1.0
Compound_160	CCCC(=O)C(CC)Cl	1.0	1.0
Compound_161	OCC(=O)C1(Br)C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.19	0.0
Compound_162	n1nsc(n1)Nc1cccc2c1cccc2	0.89	1.0
Compound_163	CCCCC(COP(=O)(OCC(CCCC)CC)S)CC	0.88	1.0
Compound_164	O=C(C(=C)C)OCC#CCOC(=O)C(=C)C	0.87	1.0
Compound_165	CCC(COC(=O)C(=C)C)OC	0.61	1.0
Compound_166	CCCCCC(COC(=O)C(=C)C)C	0.99	1.0
Compound_167	CCCCCCC(COC(=O)C(=C)C)C	0.99	1.0
Compound_168	COc1cc2c(c[nH+]cc2cc1OC)Cc1ccc(cc1)Cl	0.98	1.0
Compound_169	CCCCCCCC1CCC(CC1)c1ccc(cc1)C#N	0.84	1.0
Compound_170	CCCCC(C(OC(=O)CC(S(=O)(=O)[O-])C(=O)OC(C(CCCC)C)(C)C)(C)C)C	0.22	0.0
Compound_171	CCN(S(=O)(=O)c1ccccc1N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])C)c1ccccc1	0.68	1.0
Compound_172	N#CCCN(c1ccc(cc1)C=CC1=[N+](C)c2c(C1(C)C)cccc2)C	0.13	0.0
Compound_173	CO[Si](=O)O	0.4	0.0
Compound_174	CC(=O)OC(=C1C(C)CC2C1(C)CC=C1C2CCC2=CC(=O)C=CC12C)COC(=O)C	0.61	1.0
Compound_175	ON=C1CCCC(=C1)c1ccncc1	0.06	0.0
Compound_176	OCCOc1ccccc1C(CC(C)(C)C)(C)C	0.6	1.0
Compound_177	CC(=CC(=O)OCCC(OC(=O)C=C(N)C)C)N	0.15	0.0
Compound_178	CC1=NN(C(=O)C1N=Nc1ccc2c(c1S(=O)(=O)O)cccc2)c1cc(Cl)c(cc1Cl)S(=O)(=O)O	0.69	1.0
Compound_179	CN(c1ccc(cc1)N=Nc1nnc[nH]1)Cc1ccccc1	0.14	0.0
Compound_180	Cc1cc(ccc1N)c1ccccc1C	1.0	1.0
Compound_181	O=C1N(N=C(C1N=Nc1cc(ccc1S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)Cl)C(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-]	0.6	1.0
Compound_182	CC(=O)C(C(=O)Nc1ccccc1Cl)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1Cl)C(=O)C	0.25	0.0
Compound_183	ClC[Si](N[Si](CCl)(C)C)(C)C	0.97	1.0
Compound_184	CC(NC(C(c1ccc(cc1)OC(=O)C(C)(C)C)O)C)COc1ccccc1	0.08	0.0
Compound_185	CCOc1ccc(c(c1)N)NC(=O)C	0.19	0.0
Compound_186	Cc1ccc(cc1N=C=O)F	0.31	0.0
Compound_187	CCCCC(C(C=C)O)CC	0.78	1.0
Compound_188	O=C(OC(C)(C)C)NC(C(=O)Oc1ccc(cc1)N(=O)=O)CCCCNC(=O)OCCS(=O)(=O)C	0.25	0.0
Compound_189	[O-]CCCCCCCCCCCC	0.96	1.0
Compound_190	CCC([NH2+]CCC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2)CC	0.15	0.0
Compound_191	Cc1ccc2c(n1)CCC2	0.75	1.0
Compound_192	CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(c1)CN(C(=O)c1ccc2c(c1O)cccc2)c1ccc(c(c1)C(=O)O)C(=O)O	0.07	0.0
Compound_193	COCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Cl)cc(cc1C#N)N(=O)=O)CCC(OC)C	0.31	0.0
Compound_194	S=C1NC(=O)C(C(=O)N1)C=CC=CC=C1C(=O)NC(=S)NC1=O	0.07	0.0
Compound_195	CCC(=Cc1sc2c([n+]1CC)cccc2)SC	0.4	0.0
Compound_196	CCN(c1c(I)c(C(=O)O)c(c(c1I)N)I)C(=O)C	0.04	0.0
Compound_197	Cc1ccc(c(c1)N(=O)=O)N=NC1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)N)C	0.11	0.0
Compound_198	CC[n+]1c(ccc2c1cccc2)C=c1sc2c(n1CCCCS(=O)(=O)[O-])cccc2	0.32	0.0
Compound_199	CCCCCCC=CCCO	0.95	1.0
Compound_200	CCCCCC=CCCO	0.95	1.0
Compound_201	OC(=O)C1OC(Oc2ccc(cc2)N(=O)=O)C(C(C1O)O)O	0.3	0.0
Compound_202	CCOC(=O)C(CC(C)C)O	0.74	1.0
Compound_203	C=CCCC1CO1	0.91	1.0
Compound_204	O=N(=O)c1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccccc1	0.84	1.0
Compound_205	Cc1ccc(cc1)Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.99	1.0
Compound_206	C[N+]1(CCOCC1)Cc1ccccc1	0.12	0.0
Compound_207	CCCCC(COC(=O)c1ccccc1C(=O)OCC(C)C)CC	0.81	1.0
Compound_208	CC(CC(=O)C(C(C)C)Sc1ccoc1C)C	0.78	1.0
Compound_209	CC(CC(=O)C(C(C)C)Cl)C	0.99	1.0
Compound_210	NCCc1ccc(c(c1Cl)OC)OC	0.19	0.0
Compound_211	CCCCCCCCC(COS(=O)(=O)[O-])CCCCCC	0.81	1.0
Compound_212	ClC1OS(=O)(=O)c2c1cccc2	0.96	1.0
Compound_213	NC(c1ccccc1)Cc1ccccc1	0.41	0.0
Compound_214	NC(=O)CC[n+]1c(N=Nc2c(c3ccc(cc3)C)n(c3c2cccc3)C)sc2c1cccc2	0.1	0.0
Compound_215	CCCCCCCC(=O)C(C(=O)OCC)C(=O)C	0.31	0.0
Compound_216	OCC(COC(=O)C)(COCC(CO)(CO)CO)CO	0.53	1.0
Compound_217	CC(=O)SCC(C(=O)N1CSCC1C(=O)[O-])C	0.24	0.0
Compound_218	CCO[Si](OCC)(OCC)CCCOC(C(OCC=C)OCC=C)OCC=C	0.97	1.0
Compound_219	Clc1ccc2c(c1)CC1CC2C=CC1[NH3+]	0.69	1.0
Compound_220	[NH3+]C1C=CC2CC1Cc1c2cccc1	0.35	0.0
Compound_221	Cc1cccc(c1C)OCC1=NCCN1	0.03	0.0
Compound_222	CC(CC=CC(=CC(=O)Cl)C)CCCC(C)C	0.95	1.0
Compound_223	CCCCCCCCCCCC[N+]1(C)CCOCC1	0.65	1.0
Compound_224	CC(CCCCC=CCCCCCCCCCC1CC(=O)OC1=O)C	0.61	1.0
Compound_225	COC(=O)C(=CC)Br	0.83	1.0
Compound_226	OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCCC(C)C	0.01	0.0
Compound_227	CCCCCCCCCCCCOCC(CCl)O	0.99	1.0
Compound_228	[O-]S(=O)(=O)c1ccc(cc1N=Nc1c(O)c2c(NC(=O)c3ccccc3)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-]	0.93	1.0
Compound_229	COc1ccc(cc1)C1CNCCc2c1cc(OC)c(c2Cl)OC	0.02	0.0
Compound_230	CCC(N(C)C)NC(=O)C(=C)C	0.12	0.0
Compound_231	ClCC(C[N+](Cc1ccccc1)(C)C)O	0.08	0.0
Compound_232	CCOc1ccc(cc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)N(C)C	0.9	1.0
Compound_233	N#CCCN(c1ccc(cc1)N=Nc1ccccc1S(=O)(=O)NC1CCCCC1)C	0.21	0.0
Compound_234	OC(=O)C1NC(SC1(C)C)(C)C	0.02	0.0
Compound_235	CC1=Cc2ccccc2OC21C=Cc1c(O2)cc(cc1)N(Cc1ccccc1)Cc1ccccc1	0.77	1.0
Compound_236	OCCOCC(CO)O	0.53	1.0
Compound_237	CCP(=O)(N(C)C)N(C)C	0.77	1.0
Compound_238	OC(=O)C1OC(Oc2cccc3c2nccc3)C(C(C1O)O)O	0.58	1.0
Compound_239	CCCCCCCCCCCCc1ccccc1Oc1ccccc1	0.83	1.0
Compound_240	N#CC(=c1[nH]c(=C2C(=O)NC(=O)NC2=O)c2c1cccc2)C(=O)N	0.04	0.0
Compound_241	CCCCCCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)CO)OC1(CO)OC(C(C1OC(=O)CCCCCCCCCCCCCCC)O)CO	0.34	0.0
Compound_242	ClCc1ccccc1CC[Si](Cl)(Cl)Cl	0.96	1.0
Compound_243	Cc1cccc(c1)CC[Si](Cl)(Cl)Cl	0.97	1.0
Compound_244	[O-]S(=O)(=O)c1cccc(c1)P(c1cccc(c1)S(=O)(=O)[O-])c1cccc(c1)S(=O)(=O)[O-]	0.51	1.0
Compound_245	CCCCCCCCCCCC(=O)OCC(=O)C1C(CC)CC2C1(C)CCC1C2CCC2=CC(=O)CCC12	0.85	1.0
Compound_246	OC(=O)CCCCC=CCCC(=O)O	0.31	0.0
Compound_247	CC(C1CCC2(C(C1)O2)C)(O)C	0.33	0.0
Compound_248	BrC(C(Br)C)Br	0.99	1.0
Compound_249	CCCCCCCCCCCCCC[Si](OCC)(OCC)OCC	1.0	1.0
Compound_250	Cc1ccc2c(c1)c1CCCC3c1n2CCN3	0.06	0.0
Compound_251	N#CCC(=N)c1ccccc1	0.4	0.0
Compound_252	CCCCCC#CC=CCO	0.97	1.0
Compound_253	O=C(C(c1cccs1)C1CCCCC1)OCCN1CCCCCC1	0.03	0.0
Compound_254	[O-]S(=O)(=O)CCSSCCS(=O)(=O)[O-]	0.17	0.0
Compound_255	CCN(c1ccc2c(c1)OC1(C=C2)C=Cc2c(O1)ccc1c2cccc1)CC	0.63	1.0
Compound_256	OCc1ccc(c(c1Cl)Cl)Cl	0.11	0.0
Compound_257	CCCCCCCCCCOc1ccc(cc1)N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)NCC)S(=O)(=O)NCC	0.27	0.0
Compound_258	CSC1=[N+](CC)C(=O)C(=C2SCCN2C)S1	0.06	0.0
Compound_259	CCC(=Cc1sc2c([n+]1C)c1ccccc1cc2)C=c1sc2c(n1CCC(=O)O)ccc(c2)OC	0.12	0.0
Compound_260	C=CCc1ccccc1OCC(CO)O	0.73	1.0
Compound_261	CCC1(NCCS1)C(=O)O	0.06	0.0
Compound_262	C=CCOCC(COC(=O)C)(COCC=C)CC	0.87	1.0
Compound_263	COc1cc(c(cc1N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)[O-])C)C)S(=O)(=O)CCOS(=O)(=O)[O-]	0.68	1.0
Compound_264	O=C1CCC2(C(C1)CCC1C2=CCC2(C1CC(C2(O)C(=O)C)C)C)C	0.4	0.0
Compound_265	CC1(C)c2ccccc2N(C21C=Cc1c(O2)cc(cc1)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1	0.21	0.0
Compound_266	OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C(=CC12C)Br)F)F	0.41	0.0
Compound_267	CC(=O)OC1(CCC2C1(C)CC(Cl)C1(C2CC(C2=CC(=O)C(=CC12C)Br)F)Cl)C(=O)COC(=O)C	0.45	0.0
Compound_268	CC(=O)OC1(C(C)CC2C1(C)CC=C1C2CC(C2=CC(=O)C(=CC12C)Br)F)C(=O)COC(=O)C	0.44	0.0
Compound_269	CC(=O)OC1(C(C)CC2C1(C)CC1OC31C2CC(C1=CC(=O)C(=CC31C)Br)F)C(=O)COC(=O)C	0.65	1.0
Compound_270	CCN(c1cccc(c1)C)Cc1ccc(cc1)S(=O)(=O)O	0.73	1.0
Compound_271	O=CC(=CC1C(=CCCC1(C)C)C)C	0.68	1.0
Compound_272	CC(CC(c1ccccc1OP(=O)(O)O)(C)C)(C)C	0.44	0.0
Compound_273	CC1=NN(C(=O)C1N=Nc1cccc(c1)S(=O)(=O)Nc1ccccc1)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]	0.79	1.0
Compound_274	O=C1c2ccccc2C(=O)c2c1c(cc(c2N)S(=O)(=O)[O-])NS(=O)(=O)c1ccccc1	0.5	0.0
Compound_275	O=C(NC1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C)Cc1csc(n1)N	0.0	0.0
Compound_276	CC1COC(O1)c1ccccc1C	0.87	1.0
Compound_277	O=C(c1ccccc1)OCc1ccccc1C(=O)O	0.94	1.0
Compound_278	CCCCCCCCCCCCCCC(OC(=O)CCCCC(=O)OC(CCCCCCCCCCCCCC)C)C	0.7	1.0
Compound_279	CCCCCC(=O)CCl	0.96	1.0
Compound_280	CCC(S)O	0.84	1.0
Compound_281	OCCCC(CO)O	0.84	1.0
Compound_282	OCCC(=C(N(Cc1cnc(nc1N)C)C=O)C)SCOC(=O)c1ccccc1	0.02	0.0
Compound_283	CCCCOC(N(C)C)OCCCC	0.8	1.0
Compound_284	Fc1ccc2c(c1)c(Cl)cc(n2)C	0.98	1.0
Compound_285	CCOC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)Cc1ccccc1	0.02	0.0
Compound_286	CCOC(=O)CCC(C(=O)OCC)C	0.16	0.0
Compound_287	CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C1=O)CCNCCNCCNCCN1C(=O)CC(C1=O)C=CCCCCCCCCCCCCCCCC	0.16	0.0
Compound_288	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O	0.8	1.0
Compound_289	OC(=O)C1CCCCC1(O)c1ccccc1	0.41	0.0
Compound_290	CC(=O)OC1(CCC2C1(C)CC=C1C2CC(C2=CC(=O)C(=CC12C)Br)F)C(=O)COC(=O)C	0.52	1.0
Compound_291	CC(=O)OC1(CCC2C1(C)CC1OC31C2CC(C1=CC(=O)C(=CC31C)Br)F)C(=O)COC(=O)C	0.75	1.0
Compound_292	CCOP(=O)(Sc1ccccc1)Oc1cccc(n1)Cl	0.98	1.0
Compound_293	OC(=O)c1cc(ccc1Cl)N=C1C=CC(=C(c2ccc(cc2)Nc2ccc(c(c2)C(=O)O)Cl)c2ccccc2)C=C1	0.53	1.0
Compound_294	NC(C(c1ccccc1)O)C(=O)OC(C(O)C)O	0.05	0.0
Compound_295	CCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_296	CCCCCCCCCCCCCCCCC[N+](C)(C)C	0.77	1.0
Compound_297	CCCCCCCCOC(=O)CCCCCCCC=CCC=CCCCCC	0.88	1.0
Compound_298	O=C(C(C(C(=O)OC1CC(C)(C)NC(C1)(C)C)CC(=O)OC1CC(C)(C)NC(C1)(C)C)CC(=O)OC1CC(C)(C)NC(C1)(C)C)OC1CC(C)(C)NC(C1)(C)C	0.02	0.0
Compound_299	CC(=O)Nc1cc(O)ccc1N=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_300	O=C(NC(C(=O)N1CCCC1C(=O)O)Cc1ccc(cc1)N(=O)=O)CNC(=O)c1ccccc1N	0.01	0.0
Compound_301	O=C(C(=C)C)OCCC[Si](O[Si](CCCOC(=O)C(=C)C)(C)C)(C)C	0.79	1.0
Compound_302	O=C1CCSC1C	0.87	1.0
Compound_303	CCCCC[SiH2]C(Cl)Cl	0.98	1.0
Compound_304	O=C1NN=C(C1N=Nc1ccc(cc1N(=O)=O)Cl)C	0.75	1.0
Compound_305	CCCCCCCCCCCC[S+](CCC(=O)OCC(CCCC)CC)CC	0.95	1.0
Compound_306	CCC(OC(=O)C)(N=NC(OC(=O)C)(CC)C)C	0.44	0.0
Compound_307	N#CCC1C(=C)CCCC1(C)C	0.87	1.0
Compound_308	CCC(C(C=CC1CC=C(C1(C)C)C)C)O	0.37	0.0
Compound_309	C=CCS(=O)(=O)c1ccccc1	0.85	1.0
Compound_310	NCCCCC(C(=O)OCc1ccccc1)N	0.08	0.0
Compound_311	CCNc1nc(NCC)nc(n1)NCC	0.72	1.0
Compound_312	CC(Nc1nc(NC(C)(C)C)nc(n1)NC(C)(C)C)(C)C	0.5	0.0
Compound_313	C=CCOC(=O)C1OC1c1ccccc1	0.84	1.0
Compound_314	O=C(ON1C(=O)CCC1=O)OCCCCCOC(=O)ON1C(=O)CCC1=O	0.21	0.0
Compound_315	Clc1ccc2c(c1)C(=NC(C(=O)N2)OC(=O)C(C)(C)C)c1ccccc1Cl	0.22	0.0
Compound_316	O=C1C=CC2(C(=C1)CCC1C2(Cl)C(O)CC2(C1CC(C2(O)C(=O)C)C)C)C	0.41	0.0
Compound_317	CC(CC=CC1CC=C(C1(C)C)C)O	0.21	0.0
Compound_318	O=CC(=CC1C(=C)CCCC1(C)C)C	0.93	1.0
Compound_319	CC1OC(C(=O)C1)C	0.57	1.0
Compound_320	OC(=O)C(Cc1c[nH]c2c1c(O)ccc2)N	0.01	0.0
Compound_321	BrCCCCC(C(Br)(F)F)(F)F	0.92	1.0
Compound_322	[NH3+]Cc1ccc(cc1)N(=O)=O	0.76	1.0
Compound_323	OCCC(C(CC)(C)C)C	0.74	1.0
Compound_324	CC=CC(=O)C1C(=CC)CCCC1(C)C	0.72	1.0
Compound_325	CCOC(=O)C=C(NC(c1ccc(cc1)O)C(=O)[O-])C	0.35	0.0
Compound_326	Clc1ccc(c(c1)F)N	0.95	1.0
Compound_327	CCCCCCCCCCCCC=CC=COS(=O)(=O)[O-]	0.94	1.0
Compound_328	CCN(CCCN=C=NC(C)C)CC	0.27	0.0
Compound_329	CCCCOC(OCCc1ccccc1)C	0.97	1.0
Compound_330	Cc1cc(N=NC2C(=NN(C2=O)c2ccccc2)C)c(c(c1)N(=O)=O)O	0.3	0.0
Compound_331	CCCCCCCCC=CCCCCCCCC(=O)NCCN1CCNCC1	0.39	0.0
Compound_332	CCCC(=O)C1(CCNCC1)c1ccccc1	0.04	0.0
Compound_333	O=N(=O)C(=Cc1ccc(cc1C)N(C)C)C	0.73	1.0
Compound_334	CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C1=O)CCNCCNCCNCCN1C(=O)CC(C1=O)C=CCCCCCCCCCCCCCCCCCCCC	0.16	0.0
Compound_335	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C1=O)CCNCCNCCNCCN1C(=O)CC(C1=O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	0.16	0.0
Compound_336	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O	0.8	1.0
Compound_337	COC(=O)c1cc(cc(c1OC)OC)S(=O)(=O)N	0.23	0.0
Compound_338	O=CC(C(C)C)CCC(C)C	0.52	1.0
Compound_339	CCCCC(Nc1cc(NC(=O)C)c(cc1OC)N=Nc1c(C#N)cc(cc1N(=O)=O)N(=O)=O)C	0.24	0.0
Compound_340	Fc1cc(F)c(c(c1)N(=O)=O)F	0.98	1.0
Compound_341	O=N(=O)c1cc(F)c(c(c1)F)F	0.99	1.0
Compound_342	CCCCCCCCCCCCCCCCCC[Si](Cl)(C)C	1.0	1.0
Compound_343	CN(c1ccc(cc1)Cc1ccc(cc1)N(CC1OC1)C)CC1OC1	0.45	0.0
Compound_344	CCN([SiH](C)C)CC	0.81	1.0
Compound_345	ClCc1ccc(cc1)[Si](Cl)(Cl)Cl	0.99	1.0
Compound_346	CC(=O)CS(=O)(=O)[O-]	0.12	0.0
Compound_347	CC(Nc1ccccn1)CN1CCCCC1	0.02	0.0
Compound_348	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(CCCCCCCCC)O	0.89	1.0
Compound_349	O=C1ON=C(C1)C	0.04	0.0
Compound_350	CCCCCCCCCCCC(=O)O[Sn](O[Sn](OC(=O)CCCCCCCCCCC)(C)C)(C)C	0.94	1.0
Compound_351	OC(=O)CCC1C2CCC(C1(C)C)C2	0.02	0.0
Compound_352	OC1CCC2(C3(C1)OC3CC1C2CCC2(C1CC=C2C(=O)C)C)C	0.39	0.0
Compound_353	Fc1ccc(cc1)C(=O)c1ccc(c(c1)N)N	0.66	1.0
Compound_354	CC(=O)OC1CC(=C(C)C)CCC1C	0.2	0.0
Compound_355	CCCCN(c1ccc(c(c1)C)N)CCCCS(=O)(=O)O	0.22	0.0
Compound_356	OCC(CC(C)(C)C)C	0.41	0.0
Compound_357	COc1ccc2c(c1)C(C)(C)C1(N2C)C=Cc2c(O1)ccc(c2)N(=O)=O	0.77	1.0
Compound_358	CCOC(=O)C(=O)NNC(=O)c1ccc(cc1)OC	0.08	0.0
Compound_359	O=C(OCCS(=O)(=O)C)NCCCCC(C(=O)O)NC(=O)OC(C)(C)C	0.04	0.0
Compound_360	CCC(N=NC(C)(C)C)(O)C	0.43	0.0
Compound_361	Oc1cc(O)c(cc1N=Nc1ccc(cc1)Nc1ccccc1)N=Nc1ccc(cc1)Nc1ccccc1	0.27	0.0
Compound_362	Fc1ccc(cc1)C(=O)c1ccc(cc1)C(F)(F)F	0.93	1.0
Compound_363	CCCCCCCCCCC[N+](Cc1ccccc1)(C)C	0.27	0.0
Compound_364	N#CCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CC	0.9	1.0
Compound_365	CCCCCCCCCCCCCCCc1cccc(c1)OCC1OC1	0.97	1.0
Compound_366	COn1c(cc2c1cccc2)c1ccccc1	0.96	1.0
Compound_367	[SiH3]C(=C(Oc1ccccc1)Oc1ccccc1)Oc1ccccc1	0.75	1.0
Compound_368	CC(OCC)OCC#C	0.95	1.0
Compound_369	N1CCN(CC1)CC=Cc1ccccc1	0.04	0.0
Compound_370	O=C(c1cccnc1)OCC1(c2ccccc2)C(=O)c2c(C1=O)cccc2	0.42	0.0
Compound_371	CCOC1CC2CC1C1C2C=CC1	0.96	1.0
Compound_372	COc1ccc(cc1)C1OCC(C(O1)C(C)C)(C)C	0.94	1.0
Compound_373	CC1COC(O1)c1ccc2c(c1)OCO2	0.95	1.0
Compound_374	OCCN(Cn1nnc2c1cccc2)CCO	0.24	0.0
Compound_375	O=c1c2ccc3c4c2c(c2n1ncn2)ccc4c1c(s3)cccc1	0.44	0.0
Compound_376	Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.95	1.0
Compound_377	CCCC[Sn](OC(=O)C=CC(=O)OCCC)(OC(=O)C=CC(=O)OCCC)CCCC	0.94	1.0
Compound_378	ON=C1CCSc2c1cccc2	0.42	0.0
Compound_379	CCCCCCCCCc1cc(c(c(c1)C(c1ccccc1)C)O)C(c1ccccc1)C	0.62	1.0
Compound_380	CCCCC(C(=O)OCC(CO)O)CC	0.49	0.0
Compound_381	O=C(OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)CC1CCCCCCC1	0.71	1.0
Compound_382	O=C(SCC(C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1	0.06	0.0
Compound_383	COc1ccc(cc1)CC(NCC(c1ccc(c(c1)CO)O)O)C	0.01	0.0
Compound_384	CCCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_385	CN1CCc2c3C1Cc1cc(O)c(cc1c3c(c(c2)O)O)O	0.04	0.0
Compound_386	ClS(=O)(=O)c1cccs1	0.98	1.0
Compound_387	CC(SC)CC=O	0.89	1.0
Compound_388	CCCCCCCCCCCCC(C(=O)OC)Br	0.99	1.0
Compound_389	CCN1CCCC1=CC=C1OC(=S)N(C1=O)CC	0.11	0.0
Compound_390	COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)CCC1=O)C(=O)C1CCC1	0.17	0.0
Compound_391	OCC1CC2C(C1)C1CC2CC1	0.89	1.0
Compound_392	C[n+]1ccc(cc1)C=Cc1c[nH]c2c1cccc2	0.92	1.0
Compound_393	CCCCCCCCCCCCCCCCCCC=CC(C(=O)OCCN(CCO)CCO)CC(=O)OCCN(CCO)CCO	0.56	1.0
Compound_394	CCCCCCCCCCCCCCCCCCCC=CCC(C(=O)OCCN(CCO)CCO)CC(=O)OCCN(CCO)CCO	0.51	1.0
Compound_395	CCCCCCCCCCC(S(=O)(=O)[O-])C(=O)OC(CO)CO	0.2	0.0
Compound_396	CN(CCCNCC(C(=O)NCCCN(C)C)C)C	0.04	0.0
Compound_397	COc1ccc2c(c1)oc(c2)C1[NH+](C)c2c(N1C)cc(cc2)S(=O)(=O)C	0.19	0.0
Compound_398	N#CC(CC(C)C)(N=NC(C)(C)C)C	0.77	1.0
Compound_399	Cc1ncc(c(n1)C)C(=O)C	0.59	1.0
Compound_400	CCOC(=O)C(Oc1ccc(cc1)Cc1ccc(cc1)Cl)(CC)C	0.72	1.0
Compound_401	CC1=CCC(C)(C)C=CCC(=C)C(CC1)C(=O)C	0.72	1.0
Compound_402	Cl[Si]([Si](Cl)(Cl)Cl)(Cl)Cl	0.99	1.0
Compound_403	CCCCCCCCCCOCC(C[N+](CC(COCCCCCCCCCC)O)(C)C)O	0.15	0.0
Compound_404	CCCCCC=CCC=CCCCO	0.95	1.0
Compound_405	CC(=O)Oc1ccc(c(c1)Cl)OC(=O)C	0.95	1.0
Compound_406	Nc1ccc(cc1)Cc1ccc(c(c1)C)N	0.99	1.0
Compound_407	COc1c(cccc1OC)CC[NH+](CCCC(c1cc(OC)c(c(c1)OC)OC)(C#N)CC)C	0.12	0.0
Compound_408	COC(=O)C(C12CC3CC(C1)CC(C2)(C3)C(C(=O)OC)Cl)Cl	0.97	1.0
Compound_409	COc1ccc(cc1N=NC1C(=NN(C1=O)c1c(C)cc(cc1Cl)S(=O)(=O)[O-])C)S(=O)(=O)CCOS(=O)(=O)[O-]	0.74	1.0
Compound_410	OC(=O)COc1c(F)c(F)c(c(c1F)F)F	0.64	1.0
Compound_411	CCCCCCCCCCCc1ccc2c(c1O)nccc2	0.81	1.0
Compound_412	CCCCCCC(CC=CCCCCCCCC(=O)OCC(CO)(CO)CC)O	0.2	0.0
Compound_413	CCCCCC(CSC1C(O)CC(=O)C1CCCCCCC(=O)Oc1ccc(cc1)NC(=O)c1ccccc1)(O)C	0.25	0.0
Compound_414	CCCC[Sn](SC(=S)N(C)C)(CCCC)CCCC	0.76	1.0
Compound_415	CCCOCCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.34	0.0
Compound_416	O=N(=O)c1ccc(c(c1C)N)C	0.92	1.0
Compound_417	O=CC=CC=Cc1ccccc1	0.99	1.0
Compound_418	Cc1ccc(c(c1)OP(Oc1cc(C)ccc1C(C)(C)C)Oc1cc(C)ccc1C(C)(C)C)C(C)(C)C	0.99	1.0
Compound_419	COc1cc(C=NN=Cc2cc(OC)c(c(c2)OC)O)cc(c1O)OC	0.37	0.0
Compound_420	O(C[n+]1ccccc1)CCOC[n+]1ccccc1	0.77	1.0
Compound_421	O=CC(C(C(C(CO)O)O)O)OC1OC(C)C(C(C1O)O)O	0.04	0.0
Compound_422	CCCCCCCCC=CCCCCCCCCNCCCNC(=O)CCCCCCCC=CCCCCCCCC	0.56	1.0
Compound_423	CCCCCCCCCCCCCCC=CC=COP(=O)(O)O	0.88	1.0
Compound_424	[O-]S(=O)(=O)C(S(=O)(=O)[O-])(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2	0.73	1.0
Compound_425	COC(C1CCCCC1)C	0.87	1.0
Compound_426	CCCCCCCCC=CCCCCCCCC(=O)NCC(OC(=O)C=CC(=O)O)C	0.07	0.0
Compound_427	CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)OCCCCCCCC(C)C	0.63	1.0
Compound_428	ClCC1CCC[NH+]1C	0.51	1.0
Compound_429	CCCCCCCCCCCCCC[N+](CCCS(=O)(=O)[O-])(C)C	0.43	0.0
Compound_430	OC(=O)c1cc(ccn1=O)N(=O)=O	0.21	0.0
Compound_431	CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC	0.98	1.0
Compound_432	OC1=CCCC2C1(C)C1CCC3(C(C1CC2)CCC3)C	0.24	0.0
Compound_433	O=C1C(=Cc2ccc(cc2)C)CCCC1=Cc1ccc(cc1)C	0.96	1.0
Compound_434	O=CC(CC1=CCC(CC1)C(C)C)C	0.53	1.0
Compound_435	CC(=O)C(C(=O)N=Nc1cccc(c1C(=O)O)C(=O)O)Nc1cc(Cl)c(cc1Cl)NC(C(=O)N=Nc1cccc(c1C(=O)O)C(=O)O)C(=O)C	0.05	0.0
Compound_436	CC(Sc1ccccc1N)CSc1ccccc1N	0.65	1.0
Compound_437	Cc1ccc(cc1)S(=O)(=O)SC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)C(=C)C	0.23	0.0
Compound_438	COC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(S(=O)C1)C(C2=O)NC(=O)COc1ccccc1	0.03	0.0
Compound_439	CCCCCCn1c(O)cc(c(c1=O)C#N)C	0.13	0.0
Compound_440	OC(=O)C(c1ccccc1)NC(=O)C	0.03	0.0
Compound_441	CCCCCCC(C(CCCCCC)O)O	0.88	1.0
Compound_442	C[SiH](O[Si](O[SiH](C)C)(O[SiH](C)C)C)C	0.91	1.0
Compound_443	Cl[Si](CCc1ccncc1)(Cl)Cl	0.93	1.0
Compound_444	O=C(C(Cl)Cl)Nc1ccc(cc1N(=O)=O)Cl	0.84	1.0
Compound_445	CCOC(=O)c1ccc(cc1)N=NC1C(=NN(C1=O)c1ccccc1)C	0.11	0.0
Compound_446	OC(COC(=O)C(=C)C)COc1ccccc1	0.91	1.0
Compound_447	CCCCC=CCOC(=O)C	0.97	1.0
Compound_448	Cl[Sn-2](Cl)(Cl)(Cl)(Cl)Cl	0.99	1.0
Compound_449	Clc1nc(nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1S(=O)(=O)[O-])C)S(=O)(=O)[O-])Nc1ccc(c(c1)Nc1nc(Cl)nc(n1)OC(C)C)S(=O)(=O)[O-]	0.96	1.0
Compound_450	Fc1ccc2c(c1)C(=O)CCO2	0.82	1.0
Compound_451	CCCCCC#CC=CC(=O)OCC	0.97	1.0
Compound_452	CCCOc1ccc(cc1c1nc(=O)c2c([nH]1)nn[nH]2)NC=C(C(=O)OCC)C(=O)OCC	0.01	0.0
Compound_453	CC(c1ccccc1)(c1ccc(cc1)OCC1OC1)C	0.95	1.0
Compound_454	COC1=CCC(=CC1)C(O)(C)C	0.16	0.0
Compound_455	CCCCNCC(CCCC)CC	0.73	1.0
Compound_456	CCCCCC(=O)OCC(=O)C1C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.51	1.0
Compound_457	CCCCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCCCC	0.35	0.0
Compound_458	C1CSC(SC1)CCC1SCCCS1	0.82	1.0
Compound_459	COc1ccc2c(c1)sc([n+]2C)N=NN(c1ccc(cc1)N(=O)=O)C	0.94	1.0
Compound_460	Cc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)C	0.86	1.0
Compound_461	COC(=O)c1cccc(c1)S(=O)(=O)NS(=O)(=O)c1cccc(c1)C(=O)OC	0.35	0.0
Compound_462	Clc1ccc2c(c1)[o+]c1c(c2c2ccccc2S(=O)(=O)[O-])ccc(c1)Cl	0.96	1.0
Compound_463	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc(=O)c2c([nH]1)ccc(c2)S(=O)(=O)[O-])CC	0.51	1.0
Compound_464	Clc1cncc(n1)N1CCNCC1	0.0	0.0
Compound_465	O=C1CSC(=S)N1CCS(=O)(=O)[O-]	0.64	1.0
Compound_466	CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)Nc1ccccc1C)CC	0.48	0.0
Compound_467	COc1ccc(c(c1)OC)NC(=O)C(C(=O)C)N=Nc1ccccc1c1onc(n1)c1ccccc1	0.06	0.0
Compound_468	O=C(c1ccccc1)Oc1ccc(cc1)C(c1ccccc1)(C)C	0.99	1.0
Compound_469	COc1cc2nc3ccc(cc3[o+]c2cc1N)N	0.91	1.0
Compound_470	BrCC(C(=O)CNc1ccc2c(c1)cc(c(c2O)N=Nc1cc(ccc1S(=O)(=O)[O-])NC(=O)C(CBr)Br)S(=O)(=O)[O-])Br	0.9	1.0
Compound_471	CC(=O)O[Si](OC(=O)C)(CC[Si](OC(=O)C)(OC(=O)C)C)C	0.8	1.0
Compound_472	OC(=O)C1=CCC2CC1C2(C)C	0.45	0.0
Compound_473	CCCC(C(=O)O)NC(=O)CN	0.02	0.0
Compound_474	CCOC(=N)CC(=O)Oc1ccccc1	0.21	0.0
Compound_475	CCC(Nc1ccccc1NC(CC)C)C	0.41	0.0
Compound_476	CCC([Si](OCC)(OCC)OCC)NC([Si](OCC)(OCC)OCC)CC	0.9	1.0
Compound_477	CCCC[Sn](SC(C(=O)OCCCC)CC(=O)OCCCC)(SC(C(=O)OCCCC)CC(=O)OCCCC)CCCC	0.89	1.0
Compound_478	CCO[Si](=O)O	0.83	1.0
Compound_479	OC(=O)C(CCCCNc1ccc(cc1N(=O)=O)N(=O)=O)N	0.06	0.0
Compound_480	OC(=O)CCC1=C(C)C2=NC1=Cc1[nH]c(c(c1CCC(=O)O)C)C=C1N=C(C=c3[nH]c(=C2)c(C)c3C(O)C)C(=C1C(O)C)C	0.02	0.0
Compound_481	O=C1CCCN1[Si](C)(C)C	0.47	0.0
Compound_482	CO[Si](C1CCC2C(C1)O2)(OC)OC	0.65	1.0
Compound_483	COc1ccc(c(c1)OC)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1OC)OC)C(=O)C	0.47	0.0
Compound_484	COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F)C	0.95	1.0
Compound_485	CC(C(C)(C)C)NC(=S)Nc1ccncc1	0.69	1.0
Compound_486	COC(=O)CN1CCOCC1	0.11	0.0
Compound_487	Cc1c(NCC#N)cccc1C	0.45	0.0
Compound_488	CCOC(=O)C(C1=CCCCC1)(C#N)C	0.83	1.0
Compound_489	CC12CCC(CS1)C(C2)(C)C	0.84	1.0
Compound_490	CC[n+]1c(C=CC=CC=CC=c2ccc3c(n2CC)cccc3)ccc2c1cccc2	0.13	0.0
Compound_491	CCCCCCCCC=CCCCCCCCC(=O)OCC(CC)N	0.78	1.0
Compound_492	O=CC(C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)C	0.93	1.0
Compound_493	FC(COc1ccc(cc1)OCC(F)(F)F)(F)F	0.86	1.0
Compound_494	COc1ccccc1OC(=O)C(c1ccc(cc1)CC(C)C)C	0.88	1.0
Compound_495	CNc1ccc(cc1N)C(=O)c1ccccc1	0.67	1.0
Compound_496	OC1CN(C(C1)C(=O)O)C(=O)OCc1ccccc1	0.01	0.0
Compound_497	C[Si](CCc1ccccc1)(Cl)C	0.99	1.0
Compound_498	CCO[Si](Cc1ccccc1)(C)C	0.92	1.0
Compound_499	C=CC(=O)OCC(COc1ccccc1)O	0.9	1.0
Compound_500	O=C(OCC(N(=O)=O)(N(=O)=O)F)CCC(N(=O)=O)(N(=O)=O)F	0.65	1.0
Compound_501	CCC(COC(=O)C=CC(=O)OCCN1CCNC1=O)O	0.02	0.0
Compound_502	OC(=O)C1OC(Oc2ccccc2N)C(C(C1O)O)O	0.09	0.0
Compound_503	CC(CCOCC1CO1)C	0.89	1.0
Compound_504	OC(c1ccc(cc1)S(=O)(=O)C)Cn1c(=N)sc2c1CCCC2	0.02	0.0
Compound_505	O=CCC(C(C)C)C	0.9	1.0
Compound_506	CCC(c1ccccc1N(=O)=O)C	0.91	1.0
Compound_507	c1ccc(nc1)C=Cc1cccnc1	0.98	1.0
Compound_508	COC(=N)C#N	0.3	0.0
Compound_509	CCCCC(CNc1ccc2c(c1N=Nc1ccc(c(c1)C)N=Nc1cccc(c1)C)cccc2)CC	0.06	0.0
Compound_510	Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cccc2	0.88	1.0
Compound_511	Cc1cccc[n+]1CCCS(=O)(=O)[O-]	0.28	0.0
Compound_512	NC(=N)c1cccc(c1)N(=O)=O	0.89	1.0
Compound_513	COCCOCCOCCO[Si](OCCOCCOCCO[Si](OCCOCCOCCOC)(C)C)(C)C	0.91	1.0
Compound_514	OC(=O)c1c(C)onc1c1ccsc1Cl	0.66	1.0
Compound_515	COC(=O)CSc1ccco1	0.77	1.0
Compound_516	Clc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)C	0.78	1.0
Compound_517	O=C(C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)C)Nc1ccc(cc1)S(=O)(=O)O	0.87	1.0
Compound_518	CC(CCCCCc1cc(O)cc(c1O)CCCCCC(C)C)C	0.64	1.0
Compound_519	N#CC(=c1c2cccc3c2c(n1CC)ccc3)C#N	0.7	1.0
Compound_520	CC1CCC(C(C1)C(=O)NC(C)C)C(C)C	0.23	0.0
Compound_521	CCCCCCCCCCC(=O)Cl	0.99	1.0
Compound_522	Oc1cc2ccccc2nc1C1=C(O)c2c(C1=O)cccc2	0.94	1.0
Compound_523	CCOc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1N(=O)=O)N(=O)=O	0.17	0.0
Compound_524	CNCCCCNC	0.93	1.0
Compound_525	CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC	0.8	1.0
Compound_526	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC(=C2)C(=O)C)C)C	0.91	1.0
Compound_527	C=CCCCCCC[Si](Cl)(C)C	0.94	1.0
Compound_528	CCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N(C)C	0.05	0.0
Compound_529	O=N(=O)c1cc(N(=O)=O)c(c(c1c1c(cc(c(c1N(=O)=O)N)N(=O)=O)N(=O)=O)N(=O)=O)N	0.85	1.0
Compound_530	CCC=CC=CO	0.86	1.0
Compound_531	CN(CCCN1c2ccccc2Oc2c(C1=O)cc(cc2)N(=O)=O)C	0.02	0.0
Compound_532	O=C(c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)C(=O)N)Nc1ccccc1	0.14	0.0
Compound_533	CCCCCCCCCCCCCCCC[Si](OC)(OC)OC	1.0	1.0
Compound_534	CC=C(CCl)Cl	0.82	1.0
Compound_535	C1CCC(CN1)Cc1ccccc1	0.41	0.0
Compound_536	CCCCCCS(=O)(=O)Cl	0.91	1.0
Compound_537	Cc1ccc(cc1C)CC([NH3+])C	0.11	0.0
Compound_538	COc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)C(=O)N	0.48	0.0
Compound_539	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O	0.1	0.0
Compound_540	O=C(c1ccc(cc1)OC(F)(F)F)C(C)C	0.95	1.0
Compound_541	O=N(=O)c1ccc(cc1)N=Nc1c(N)c2c(O)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.99	1.0
Compound_542	CCSP(=O)([O-])[O-]	0.87	1.0
Compound_543	NNCC(CN1CCOCC1)O	0.08	0.0
Compound_544	CCC(C1(CCCCCC1)C(=O)NC(CO)(C)C)C	0.07	0.0
Compound_545	CCNC(=O)C1CCCCCC1C(C)C	0.24	0.0
Compound_546	CCCCCCCCC1=NCCN1CCOCCC(=O)[O-]	0.06	0.0
Compound_547	CC(=O)OCC[Si](C)(C)C	0.91	1.0
Compound_548	C[SiH](O[Si](C)(C)C)O[SiH](O[Si](C)(C)C)C	0.39	0.0
Compound_549	COc1cc(C=CC(=O)Cl)cc(c1OC)OC	0.74	1.0
Compound_550	CCOC(=O)c1ccc2c(c1)C(=O)C(C2=O)c1nc2ccccc2cc1O	0.83	1.0
Compound_551	CCCCCCCCCCCCCCCCOc1ccc(cc1)c1[nH]c2c(c1NS(=O)(=O)c1cc(ccc1OC)N=Nc1c(O)c3c(ccc(c3cc1S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)cccc2	0.44	0.0
Compound_552	CC(OP(OC(C)C)C)C	0.98	1.0
Compound_553	O=C(C(Br)C)Nc1ccccc1C	0.96	1.0
Compound_554	BrCCC(CBr)O	0.9	1.0
Compound_555	CCCCCC=CCCC	0.74	1.0
Compound_556	O=CC(=CC(Cl)(Cl)Cl)Cl	0.9	1.0
Compound_557	Oc1ccc(c(c1N=Nc1ccccc1C(=O)[O-])O)N=Nc1cccc(c1)S(=O)(=O)[O-]	0.98	1.0
Compound_558	N#CC(c1ccc(cc1)CC(C)C)C	0.96	1.0
Compound_559	CC(=O)C1CC2CC1CC2	0.83	1.0
Compound_560	COc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O	0.08	0.0
Compound_561	Clc1cc(Cl)c(cc1N=Nc1c([nH]c2c1cccc2)c1ccccc1)Cl	0.51	1.0
Compound_562	OC(=O)C(N=C(O)C)Cc1cccc(c1)F	0.02	0.0
Compound_563	OC1CCC2C1C1CCC2C1	0.94	1.0
Compound_564	[O-]S(=O)(=O)Oc1c2c(ccc3c2nc2ccc4c5c2c3ccc5c(c2c4cccc2)OS(=O)(=O)[O-])c(c2c1cccc2)OS(=O)(=O)[O-]	0.94	1.0
Compound_565	C=CCC1(C=O)CCC(=CC1)CCC=C(C)C	0.57	1.0
Compound_566	CCC(c1c2cc(ccc2ccc1S(=O)(=O)[O-])Cc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)O)C	0.87	1.0
Compound_567	CCOC(=O)C(=NO)c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1	0.14	0.0
Compound_568	CC1(Cl)CCCCCCC1	1.0	1.0
Compound_569	OC(C(C)(C)C)C(n1ccnn1)Cc1ccc(cc1)Cl	0.95	1.0
Compound_570	CCCCCCCCCCOCC(CN(CCO)CCO)O	0.19	0.0
Compound_571	ClCCCC(OCC)(OCC)[SiH3]	0.97	1.0
Compound_572	CCCCCCCCCCCCC=CS(=O)(=O)[O-]	0.81	1.0
Compound_573	CO[Si](CCCOC(=O)C(=C)C)(OC)C	0.71	1.0
Compound_574	O=N(=O)c1c(ccc(c1C)C)N(=O)=O	0.96	1.0
Compound_575	COCC(C(C(F)(F)F)F)(F)F	0.97	1.0
Compound_576	CN1c2cc3n(C)c(=O)cc(c3cc2C(C1C)(C)C)C(F)(F)F	0.1	0.0
Compound_577	CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)CCCNC(=N)N	0.03	0.0
Compound_578	CCCCC(COC(=O)CS[Sn](SCC(=O)OCC(CCCC)CC)(C)C)CC	0.92	1.0
Compound_579	O=C(C1OCCNC1)O[n+]1ccccc1	0.07	0.0
Compound_580	O=C(NC(c1ccccc1)C(=O)O)OCc1ccccc1	0.02	0.0
Compound_581	OCCO[Si](OCCO)(OCCO)OCCO	0.78	1.0
Compound_582	O=C(c1ccncc1)c1ccccc1	0.98	1.0
Compound_583	OC(=O)CCC=CCCC=CCCC(=O)O	0.32	0.0
Compound_584	OC(=O)CCC=CCCC(=O)O	0.33	0.0
Compound_585	O=CC(C(C1OC(C)OCC1O)O)O	0.33	0.0
Compound_586	CC(C1CCC(CC1)OCC1OC1)(C1CCC(CC1)OCC1OC1)C	0.73	1.0
Compound_587	N#CCC(=NC#N)N1CCCCC1	0.09	0.0
Compound_588	Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_589	Nc1ccc(c(c1N=Nc1ccc(cc1)S(=O)(=O)[O-])N)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.94	1.0
Compound_590	CC(c1ccc(cc1)C=NO)C	0.37	0.0
Compound_591	CCOC(=O)c1cn2nc(cc2nc1C)O	0.09	0.0
Compound_592	OC(=O)C=CC1C2CCC(C1(C)C)C2	0.1	0.0
Compound_593	CN([Si](N(C)C)(Cl)C)C	0.95	1.0
Compound_594	OCCN(CC(O)C)CC(O)C	0.32	0.0
Compound_595	OC1c2ccccc2C=Cc2c1cccc2	0.98	1.0
Compound_596	COC(=O)C(OC)C	0.71	1.0
Compound_597	N#CSCCC[Si](OC)(OC)OC	0.77	1.0
Compound_598	CC(=O)c1ccc2c(c1)CCN2	0.13	0.0
Compound_599	C=CCc1cccc(c1O)OCC(CNC(C)C)O	0.01	0.0
Compound_600	OCC1COC(O1)C=C	0.89	1.0
Compound_601	C=CC1OCC(CO1)O	0.92	1.0
Compound_602	NC1=NCCCC1	0.05	0.0
Compound_603	CCCCCCCCCCCC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)OC(=O)CCCCCCCCCCC	0.9	1.0
Compound_604	CCOc1ccccc1N=NC1C(=NN(C1=O)c1ccccc1)C	0.14	0.0
Compound_605	OCCCCCCC=CC#CCC	0.96	1.0
Compound_606	COc1cc(OC)c(cc1N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)C)S(=O)(=O)O	0.77	1.0
Compound_607	CC(C(C(C)C)NCCNC(C(C)C)C(C)C)C	0.17	0.0
Compound_608	CC(C(=O)O)SC	0.69	1.0
Compound_609	CCO[Si](CCC(S)C)(OCC)OCC	0.94	1.0
Compound_610	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC=CCC=CCC	0.88	1.0
Compound_611	OC(=O)C1OC(Oc2ccccc2)C(C(C1O)O)O	0.09	0.0
Compound_612	O=C(NC(C(=O)O)CCCN(C(=O)OCc1ccccc1)C(=N)NC(=O)OCc1ccccc1)OCc1ccccc1	0.01	0.0
Compound_613	N#CSc1cc(Cl)c(c(c1)Cl)O	0.79	1.0
Compound_614	COc1ccc2c(c1)c1cc3C(C)N(C)CCc3c(c1[nH]2)C	0.04	0.0
Compound_615	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-]	0.95	1.0
Compound_616	OCC(CS(=O)(=O)O)O	0.05	0.0
Compound_617	ClCCN1CCCC(C1)C	0.22	0.0
Compound_618	OC(=O)c1cncs1	0.5	0.0
Compound_619	C=CC1CN2CCC1CC2Cc1ccnc2c1cc(OC)cc2	0.14	0.0
Compound_620	O=C(C(F)(F)F)Cc1cccs1	0.94	1.0
Compound_621	O=C1ON=C(C1=Cc1c(O)onc1C)C	0.06	0.0
Compound_622	NNN=N#N	0.87	1.0
Compound_623	CCCCC(C(OC)OC)CC	0.89	1.0
Compound_624	OC(=O)Cn1[nH]nnc1=S	0.1	0.0
Compound_625	CCCCCCCCCCC(=O)CCCCC	0.96	1.0
Compound_626	CCCC1OC(=O)C=C1	0.93	1.0
Compound_627	CCCC[Sn](O[Si](O[Sn](OC(=O)C)(CCCC)CCCC)(O[Sn](OC(=O)C)(CCCC)CCCC)O[Sn](OC(=O)C)(CCCC)CCCC)(OC(=O)C)CCCC	0.96	1.0
Compound_628	O=C1NC(=O)C(C1C)(C)C	0.48	0.0
Compound_629	CCCCCCCCC1CCC(c2c1cccc2)C	0.85	1.0
Compound_630	Clc1cccc(c1)C(=O)Nc1ccc(c(c1)N)S(=O)(=O)[O-]	0.95	1.0
Compound_631	COc1ccc2c3c1OC1C43CCN(C(C2)C24CCC1(OC)C(C2)C(=O)C)C	0.09	0.0
Compound_632	OC(=O)C(c1cscc1)C1CCCCC1	0.17	0.0
Compound_633	OC(=O)C1CCC2C31CCC(C3)C(C2=C)(C)C	0.08	0.0
Compound_634	CC(C(=O)OC(COC(=O)C(C)C)COC(=O)C(C)C)C	0.33	0.0
Compound_635	C1CCC(CC1)c1ccccc1OP(Oc1ccccc1C1CCCCC1)Oc1ccccc1C1CCCCC1	0.97	1.0
Compound_636	COC1CCCO1	0.91	1.0
Compound_637	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.97	1.0
Compound_638	OCC1OC(OC2OC=C3C4C2C(=CC4OC3=O)COC(=O)C)C(C(C1O)O)O	0.42	0.0
Compound_639	N#CCC=COC(=O)C	0.98	1.0
Compound_640	Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1O)C(=O)[O-]	0.98	1.0
Compound_641	OCC(C(C(C(=O)CO)O)OC1OC(CO)C(C(C1O)O)O)O	0.05	0.0
Compound_642	COc1ccc(cc1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C	0.95	1.0
Compound_643	N#Cc1cccc(c1O)O	0.98	1.0
Compound_644	O=C1OCCCCCCCCCCO1	0.96	1.0
Compound_645	ClCC1CCC[NH+](C1)C	0.23	0.0
Compound_646	CCCCO[Sn](OCCCC)(Cl)Cl	0.95	1.0
Compound_647	ClCC(c1cc2c(o1)c(CC)cc(c2)Br)O	0.93	1.0
Compound_648	O=N(=O)C=C1CCCN1Cc1ccccc1	0.05	0.0
Compound_649	O=CNCCc1ccc(c(c1)OC)OC	0.04	0.0
Compound_650	Clc1nc(Nc2cc(cc3c2c(O)c(c(c3)S(=O)(=O)[O-])N=Nc2ccccc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)Cl)Cl	0.95	1.0
Compound_651	OCCNc1c(Cl)c(Cl)c(c(c1Cl)Cl)c1c(Cl)c(Cl)c(c(c1Cl)Cl)NCCO	0.15	0.0
Compound_652	CCCCCC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.19	0.0
Compound_653	c1ccc(cc1)c1ccc(cc1)C=Cc1ccc(cc1)c1nc2c(o1)cccc2	0.73	1.0
Compound_654	O=c1[nH]c2c(n1C1CCN(CC1)Cc1ccccc1)cccc2	0.01	0.0
Compound_655	CCOC(=O)C(c1ccccc1)N	0.3	0.0
Compound_656	CC(CN(C1CCCCC1)CC(O)C)O	0.08	0.0
Compound_657	COC(=O)C12CC3CC(C1)(C)CC(C2)(C3)Br	0.96	1.0
Compound_658	CC(=O)OCC(=O)C1(Br)C(C)CC2C1(C)CC1OC31C2CCC1=CC(=O)C=CC31C	0.79	1.0
Compound_659	OCCOC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_660	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCC(CC)(CC)Cl	0.92	1.0
Compound_661	NCCNS(=O)(=O)C(C(OC(C(OC(=C(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F	0.09	0.0
Compound_662	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C1=O)CCNCCNCCNCCN1C(=O)CC(C1=O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	0.16	0.0
Compound_663	CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CC)C	0.89	1.0
Compound_664	C=CC(OC(=O)C)(CCC1OC1(C)CC)C	0.95	1.0
Compound_665	OCCOC(=O)c1ccccc1C(=O)O	0.58	1.0
Compound_666	CCCCCCCCCC[Si](Cl)(Cl)C	1.0	1.0
Compound_667	OCC1OC(C(C1O)OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)n1cnc2c1c(N)ncn2	0.0	0.0
Compound_668	O=C1NCC2C1CCCC2	0.06	0.0
Compound_669	Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccccc1	0.99	1.0
Compound_670	CC(CCC=C(C)C)CCOC(=O)C=Cc1ccccc1	0.58	1.0
Compound_671	CCCCCCCCCCCCCCCCC(C(=O)O)CC	0.96	1.0
Compound_672	CCOC(=O)C(Cl)(Cl)C	0.93	1.0
Compound_673	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C1=O)CCNCCNCCNCCN1C(=O)CC(C1=O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	0.16	0.0
Compound_674	CCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C1=O)CCNCCNCCNCCN1C(=O)CC(C1=O)C=CCCCCCCCCCCCCCCCC	0.16	0.0
Compound_675	CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)N(C1=O)CCNCCNCCNCCN1C(=O)CC(C1=O)C=CCCCCCCCCCCCCCCCCCC	0.16	0.0
Compound_676	O=C(c1cc2ccccc2c(c1O)N=Nc1cc(ccc1Cl)C(=O)N)Nc1ccccc1	0.13	0.0
Compound_677	CC[N+]1=C(C)CCC1	0.12	0.0
Compound_678	Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])cccc2	0.98	1.0
Compound_679	CC(CC(C)(C)C)CCOC(=O)C(=C)C	0.72	1.0
Compound_680	CC(Cc1ccccc1)N=C=S	0.81	1.0
Compound_681	CCO[Si](N(C(=O)c1ccccc1)C)(N(C(=O)c1ccccc1)C)C	0.79	1.0
Compound_682	O=COC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2	0.29	0.0
Compound_683	Nc1cc(C)c(c(c1)C)O	0.96	1.0
Compound_684	CCCCCOC(OCC)C	0.96	1.0
Compound_685	CCN1CCCC(C1)O	0.26	0.0
Compound_686	CCC#CCC1CO1	0.93	1.0
Compound_687	c1ccc(cc1)C12OCC(O1)Cn1c2nc2c1cccc2	0.01	0.0
Compound_688	C[N+](CCC[N+](C)(C)C)(C)C	0.08	0.0
Compound_689	C=CCCC(=O)C1=CC(C)CC(C1)(C)C	0.91	1.0
Compound_690	CCC(C)(C)[O-]	0.93	1.0
Compound_691	CCCCCCC(CCCCCCCCCCC(=O)N(CCCC)CCCC)O	0.69	1.0
Compound_692	ON(S(=O)(=O)O)S(=O)(=O)O	0.12	0.0
Compound_693	CCCCCC(c1ccco1)O	0.87	1.0
Compound_694	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1)S(=O)(=O)NC(=O)C)CC	0.15	0.0
Compound_695	CCc1ccc(nc1)c1ccccc1	0.98	1.0
Compound_696	COC(=O)c1c(OC)cc(cc1OC)O	0.77	1.0
Compound_697	COC(=O)C1(CC[NH+](CC1)CCc1ccccc1)NC(=O)C(c1ccccc1)C	0.0	0.0
Compound_698	CCOC(=O)C=COC(=O)C	0.48	0.0
Compound_699	C=CC(CCC(C(=C)C)OC(=O)C)C	0.66	1.0
Compound_700	N#CC(c1cc(C)c(cc1Cl)N)c1ccc(cc1)Cl	0.97	1.0
Compound_701	CC(C(=O)NC(=CC(=O)N)C)C	0.25	0.0
Compound_702	CCCCOCCOC(=O)C(c1ccccc1)N1CCCCC1	0.14	0.0
Compound_703	C=CCCC(=O)C1=CC(CC(C1)C)(C)C	0.91	1.0
Compound_704	C=CC(CC(=O)C1=CCCC(C1)(C)C)C	0.9	1.0
Compound_705	CCCCCCCCCCCCCCN(CC(O)C)CC(O)C	0.33	0.0
Compound_706	CCC1Oc2c(C1)cc(cc2)CC(=O)O	0.72	1.0
Compound_707	ClC(=O)c1c(F)cccc1F	0.95	1.0
Compound_708	CC([Si](Cl)(Cl)Cl)[Si](Cl)(Cl)Cl	0.99	1.0
Compound_709	CC=C[Si](Cl)(Cl)Cl	0.97	1.0
Compound_710	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=Nc1ccc(cc1S(=O)(=O)[O-])c1ccc(cc1)N=Nc1c(C)nn(c1O)c1ccc(cc1)S(=O)(=O)[O-]	0.83	1.0
Compound_711	CCCCCCCCCCCCCCCCNC(=O)C=CC(=O)O	0.08	0.0
Compound_712	CCCCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C	0.06	0.0
Compound_713	CC(C(c1cccc(c1)C(F)(F)F)O)O	0.66	1.0
Compound_714	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O	0.8	1.0
Compound_715	Sc1ccnc2c1ccc(c2)C(F)(F)F	0.92	1.0
Compound_716	CC(=O)OCC(C1CCC2(C(C1)O2)C)C	0.82	1.0
Compound_717	COC1N(C)C(=O)N(C1OC)C	0.5	0.0
Compound_718	Cc1c(CCO)sc[n+]1C	0.33	0.0
Compound_719	COC(=S)SCC(=O)O	0.53	1.0
Compound_720	CCCCCCCCCCCCCCCCS(=O)(=O)NN=C(c1ccccc1Cl)N1CCCCC1	0.11	0.0
Compound_721	COc1ccc(cc1)C(C(=O)O)O	0.37	0.0
Compound_722	CCN1CCSC1=CC=C1SC(=S)N(C1=O)CC	0.12	0.0
Compound_723	Cc1cc[n+](o1)C(C)(C)C	0.42	0.0
Compound_724	C=CC[Si](c1ccccc1)(c1ccccc1)CC=C	0.87	1.0
Compound_725	CCCCCCCCCCCCC(C(=O)O)Br	0.92	1.0
Compound_726	CC=CCCCl	0.88	1.0
Compound_727	CCCCCCNc1[nH]cnc2c1ncn2	0.19	0.0
Compound_728	CCCCCCC=CCCCCCCCCO	0.97	1.0
Compound_729	CCCCOC(=O)OOC(=O)OCCCC	0.74	1.0
Compound_730	CCCCCCCCCCCCCCCCCCOCC1CO1	0.97	1.0
Compound_731	CC(CC1OCCC(O1)C)CCC=C(C)C	0.4	0.0
Compound_732	CC(C1CC(=O)OC1=O)C=C(CC(CC(C)C)C)C	0.12	0.0
Compound_733	CCC=CO	0.92	1.0
Compound_734	BrCc1ccc(cc1)N=Nc1ccccc1	0.97	1.0
Compound_735	O=C(c1cc(N=Nc2ccccc2)c2c(c1O)cccc2)Nc1ccc(cc1)Oc1ccc(cc1)C(C)(C)C	0.53	1.0
Compound_736	C=Cc1ccccc1C(Cl)(Cl)Cl	0.99	1.0
Compound_737	COc1ccc(cc1)NNC(=O)c1ccc(cc1)Cl	0.28	0.0
Compound_738	[NH3+]C1CCSc2c1cccc2	0.2	0.0
Compound_739	Clc1cccc[n+]1C	0.91	1.0
Compound_740	C#CC1(CCC2C1(C)CCC1C2CCC2C1(C)CC=CC2)OC(=O)C	0.68	1.0
Compound_741	COc1ccc(cc1OC)CCN(CCCC1(c2ccc(c(c2)OC)OC)S(=O)(=O)CCCS1(=O)=O)C	0.05	0.0
Compound_742	CCC#CCC1CCCC1=O	0.93	1.0
Compound_743	CC(C=O)CSC	0.97	1.0
Compound_744	CC(=O)OC1N=C(c2c(NC1=O)ccc(n2)Cl)c1ccccc1Cl	0.01	0.0
Compound_745	[O-]C(=O)c1ccc2c(c1)C(=O)C(C2=O)c1ccc2c(n1)ccc(c2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-]	0.98	1.0
Compound_746	CC1(C)SC2N(C1C(=O)O)C(=O)C2NC(=O)C(c1ccccc1)NCNC(=O)C1=C(O)C(N(C)C)C2C(C1=O)(O)C(=C1C(C2)C(C)(O)c2c(C1=O)c(O)ccc2)O	0.01	0.0
Compound_747	OC(=O)C(c1cccc(c1)Cl)O	0.54	1.0
Compound_748	COCC=Cc1ccccc1	0.94	1.0
Compound_749	Oc1cc(ccc1N=Nc1c(N)ccc2c1cccc2)N(=O)=O	0.89	1.0
Compound_750	NCc1ccc(c(c1)O)O	0.34	0.0
Compound_751	c1ccc2c(c1)C1Cc3c(C1C2)cccc3	0.96	1.0
Compound_752	CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=O)C(n1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1cc(OC)ccc1OC	0.02	0.0
Compound_753	CCCCCCCCCCCCc1ccccc1C[S+](C)C	0.82	1.0
Compound_754	COC(=O)c1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(cc1)NC(=O)C)C(=O)Nc1cccc(c1Cl)Cl	0.3	0.0
Compound_755	Clc1cc(ccc1N=Nc1ccc(c2c1cccc2S(=O)(=O)[O-])Nc1ccccc1)N(=O)=O	1.0	1.0
Compound_756	OCCN(c1ccc(cc1)C1=[N+](C)c2c3c1cccc3c(cc2)Br)CC	0.15	0.0
Compound_757	CC(CC)CC=O	0.97	1.0
Compound_758	CC(CCCCCC(=O)Cl)C	0.99	1.0
Compound_759	O=N(=O)c1cc(cc(c1OCC(N(=O)=O)(N(=O)=O)F)N(=O)=O)N(=O)=O	0.75	1.0
Compound_760	ClCCO[Si](OCCCl)(C)C	0.97	1.0
Compound_761	ClCC(C[Si](Cl)(Cl)Cl)C	0.99	1.0
Compound_762	ClCC(C[Si](Cl)(C)C)C	0.99	1.0
Compound_763	COC(=O)CC[Si](Cl)(Cl)Cl	0.97	1.0
Compound_764	CC(=C)C(=O)OCCC[Si](O[Si](C)(C)C)(C)C	0.67	1.0
Compound_765	CCO[SiH2]OCC	0.98	1.0
Compound_766	ClCCC[Si](OC)(C)C	0.83	1.0
Compound_767	CC([Si](Cl)(Cl)Cl)(C)C	0.99	1.0
Compound_768	OCC(C(CO)(C)C)O	0.32	0.0
Compound_769	CCN(C(=O)C(C(=O)C)Cl)CC	0.84	1.0
Compound_770	CCC(=Cc1oc2c([n+]1C)cc(cc2)OC)C=c1sc2c(n1CCCS(=O)(=O)[O-])cccc2	0.39	0.0
Compound_771	CC[n+]1c(C=CC=c2n(CC)c3c(n2CCCCS(=O)(=O)[O-])cc(cc3)C(F)(F)F)oc2c1cc(cc2)c1ccccc1	0.08	0.0
Compound_772	CC(=CCOC(OCC=C(CCC=C(C)C)C)(OCC=C(CCC=C(C)C)C)[SiH3])CCC=C(C)C	0.79	1.0
Compound_773	CCCCCCCCCCCC(=O)OCC(C(C(C(CO)O)OC1OC(CO)C(C(C1O)O)O)O)O	0.7	1.0
Compound_774	CN(c1ccccc1)N=CC1=[N+](C)c2c(C1(C)C)cccc2	0.38	0.0
Compound_775	CN1C(=O)N(C)C(=O)C(=c2[nH]c3c4c2cccc4c(cc3)C(=O)c2ccccc2)C1=O	0.02	0.0
Compound_776	c1ccc(cc1)CN1c2ccccc2Sc2c1cccc2	0.27	0.0
Compound_777	N#Cc1cc(F)ccc1Br	0.96	1.0
Compound_778	O=C(OC(C)(C)C)NC(C1=CCC=CC1)C(=O)O	0.09	0.0
Compound_779	O=C(c1ccc(cc1)Cl)NC(C(=O)O)CCC(=O)O	0.05	0.0
Compound_780	NN=C(c1ccccc1)C	0.55	1.0
Compound_781	CCN(c1ccccc1)CC[n+]1ccccc1	0.45	0.0
Compound_782	COc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N(c1nc(Cl)nc(n1)Nc1cccc(c1)S(=O)(=O)O)C	0.97	1.0
Compound_783	ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl	0.61	1.0
Compound_784	O=C=NCCC[Si](Cl)(C)C	0.67	1.0
Compound_785	CCCCC(COC(=O)CCSCCC(=O)OCC(CCCC)CC)CC	0.74	1.0
Compound_786	CCC1CCC(CC1)C(CC(O)C)(C)C	0.79	1.0
Compound_787	CC(CC(C1CCC(CC1)C(C)C)(C)C)O	0.56	1.0
Compound_788	CCCC(c1ccc(cc1)OCC)[NH+](CC)CC	0.16	0.0
Compound_789	C=CC1C(OC=C2C1=CCOC2=O)OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.54	1.0
Compound_790	CCOC(=O)c1[nH]c2c(c1O)cccc2	0.26	0.0
Compound_791	CC(C(C(C)C)(C#N)C)C	0.97	1.0
Compound_792	CC1=NN(C(=O)C1N=Nc1ccc(cc1Cl)N(=O)=O)c1ccccc1	0.68	1.0
Compound_793	Cc1cc(ccc1N=Nc1ccccc1C)N=Nc1c(O)ccc2c1cccc2	0.63	1.0
Compound_794	CC1=NN(C(=O)C1N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2)c1c(C)cccc1Cl	0.9	1.0
Compound_795	O=CN1CCc2c(C1)cccc2OCC1OC1	0.28	0.0
Compound_796	CCCCCC#CCC=CCCCOC(OCC)C	0.91	1.0
Compound_797	OC(=O)C(c1ccc(cc1)O)C(=O)O	0.06	0.0
Compound_798	CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCC	0.63	1.0
Compound_799	CCN(c1ccc(cc1)N=Nc1ccc(cc1)N=Nc1ccccc1)Cc1cccc(c1)S(=O)(=O)[O-]	0.9	1.0
Compound_800	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)Cl)Cl	0.21	0.0
Compound_801	CN1C=N[NH+](C1)c1cc2c(oc1=O)ccc1c2cccc1	0.01	0.0
Compound_802	OCC(C(C(C1SCC(N1)C(=O)O)O)O)O	0.03	0.0
Compound_803	CCOC(=O)C=Cc1ccc(cc1)C=CC(=O)OCC	0.75	1.0
Compound_804	Nc1c2c(cc(c1N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-]	0.89	1.0
Compound_805	CC(=C)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	0.86	1.0
Compound_806	CC(=O)OCC1OC(C2C1OC(O2)(C)C)n1cnc2c1ncnc2N	0.09	0.0
Compound_807	CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCCCCCCCCCC	0.03	0.0
Compound_808	CCCCCCCCCCCC(=O)NC(C(=O)O)CO	0.03	0.0
Compound_809	CCCCCCCCCCC(S)C	0.83	1.0
Compound_810	C1CCC(=CC1)C1CCCCC21OCCO2	0.66	1.0
Compound_811	CCCCCCCC1=NC(CO1)(CC)CO	0.24	0.0
Compound_812	CC(CC(Nc1ccc(cc1)Nc1ccc(cc1)C)C)C	0.91	1.0
Compound_813	CCOC(=O)C1CCCCN1	0.15	0.0
Compound_814	CCCOC(=O)CC1CCCCC1	0.98	1.0
Compound_815	COc1ccc2c(c1)ccc(c2)Cl	0.99	1.0
Compound_816	CCc1c(Cl)cc(cc1N=Nc1c(O)ccc2c1cccc2)S(=O)(=O)[O-]	0.95	1.0
Compound_817	CCCCCCCCCCCCCCCCOc1ccc(cc1NC(=O)C(C(=O)C(C)(C)C)n1cncc1C(=O)OC)S(=O)(=O)NC	0.08	0.0
Compound_818	OCC(C(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)N	0.01	0.0
Compound_819	O=C(c1ccccc1C(=O)O)c1ccc2c(c1)[nH]c(=O)o2	0.08	0.0
Compound_820	CCCCCCCCCCCCCCCCCCCCCC1=NCCN1CCN	0.11	0.0
Compound_821	CCC(C(C(=O)Oc1ccc(cc1)N(=O)=O)NC(=O)OC(C)(C)C)C	0.87	1.0
Compound_822	O=C=C(C1=C(O)C(C(=CC1=O)OC)(C)C)Cc1ccccc1	0.43	0.0
Compound_823	CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CC	0.98	1.0
Compound_824	CC1C=CCC1C	0.35	0.0
Compound_825	CC(c1ccc(cc1)Br)(C1CC1)O	0.95	1.0
Compound_826	CCCCCCCC[Sn](OC(=O)CCCCCCCCCCC)(OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	0.97	1.0
Compound_827	CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCO	0.8	1.0
Compound_828	OCC1OC(OC2C(C)OC(C(C2O)O)OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)C(C(C1O)O)O	0.13	0.0
Compound_829	CCC=CCCC(O)(C)C	0.34	0.0
Compound_830	CCC=CCCC(O)C	0.57	1.0
Compound_831	CCCC[Sn]1(CCCC)SCC(=O)OCCOC(=O)CS1	0.95	1.0
Compound_832	CCN(c1ccc(cc1)N=Nc1ncc(s1)N(=O)=O)CC[n+]1ccccc1	0.53	1.0
Compound_833	CSCCC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N	0.01	0.0
Compound_834	COc1ccc(cc1C(=O)NCC1CCCN1C)S(=O)(=O)N	0.06	0.0
Compound_835	Cc1ccc(c(c1)C(Cl)C)C	0.99	1.0
Compound_836	ClC(=O)OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.78	1.0
Compound_837	CN=C(NC#N)NCCS	0.09	0.0
Compound_838	CCCCCCCC(OP(=O)([O-])[O-])CC(C)C	1.0	1.0
Compound_839	CNCc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.51	1.0
Compound_840	OCCN(C(=O)CC(=O)N(CCO)CCO)CCO	0.04	0.0
Compound_841	CCc1c(Cl)cc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)[O-])S(=O)(=O)[O-]	0.92	1.0
Compound_842	CCCCCCCCCCCCCCC=CS(=O)(=O)[O-]	0.81	1.0
Compound_843	CCCCCCCCC1OC1CCCCCCCC(=O)OCCCCCC(C)C	0.94	1.0
Compound_844	CC1=NN(C(=O)C1=Cc1c(C)[nH]n(c1=O)c1ccccc1)c1ccccc1	0.17	0.0
Compound_845	OCC(C(C(C(C1SCC(N1)C(=O)O)O)O)O)O	0.03	0.0
Compound_846	CCCCCCOC(=O)C=CCCC	0.92	1.0
Compound_847	Cc1c(Cl)cc(cc1N=Nc1c(O)ccc2c1cccc2)S(=O)(=O)[O-]	0.96	1.0
Compound_848	CCCCCCCCCCCCCC(NC(=O)Nc1cccc(c1C)NC(=O)NC(CCCCCCCCCCCCC)C)C	0.15	0.0
Compound_849	C=CC(=O)OCCOCCOCCOCCOCCOCC1CCCO1	0.94	1.0
Compound_850	CC1CCC2C(C1)C1CCC2C1(C)C	0.92	1.0
Compound_851	CCOC(=O)c1ccc(cc1)N=CCC(CCCC(O)(C)C)C	0.21	0.0
Compound_852	CCCCC1(C)OCCC(O1)C	0.94	1.0
Compound_853	COC(=O)CC1CC(C1(C)C)C(=O)C	0.56	1.0
Compound_854	COC1=CCC2=C(C1)CCC1C2CCC2(C1CCC2(O)C#N)C	0.06	0.0
Compound_855	CCCCCCCCC=CCCCCCCCC(=O)NCCOCCOC(=O)C=CC(=O)O	0.17	0.0
Compound_856	O=C(c1ccccc1)Nc1cc(c2nnc(o2)c2cc(NC(=O)c3ccccc3)c3c(c2N)C(=O)c2c(C3=O)cccc2)c(c2c1C(=O)c1c(C2=O)cccc1)N	0.09	0.0
Compound_857	OC(=O)CCCCCN(S(=O)(=O)c1cccc(c1)N(=O)=O)C	0.04	0.0
Compound_858	ClCCC[Si](CCCCl)(Cl)Cl	0.98	1.0
Compound_859	CC(c1ccccc1)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(c1ccccc1)C)Oc1ccc(cc1)C(c1ccccc1)C	0.99	1.0
Compound_860	CC(C=C1OC(=O)c2c1cccc2)C	0.87	1.0
Compound_861	O=C(C(C(=O)C)N=Nc1cc(Cl)ccc1Cl)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.1	0.0
Compound_862	CCCCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-]	0.82	1.0
Compound_863	CCCCCCCCCC[SiH](C)C	0.99	1.0
Compound_864	N#CNN=Nc1cccc(c1)Cl	0.93	1.0
Compound_865	C=CC(=C)CC(C=C(C)C)O	0.13	0.0
Compound_866	CCOC(=O)C(=O)CC(=O)C(C)C	0.62	1.0
Compound_867	Clc1ccc(c(c1)Cl)ON=C(c1ccc(cc1Cl)Cl)Cn1cncc1	0.09	0.0
Compound_868	S=C=Nc1ccccc1Br	0.83	1.0
Compound_869	COc1cc2c(cc1OC)CCN(C2Cc1ccc(c(c1)OC)OC)CCC(=O)OCCCCCOC(=O)CCN1CCc2c(C1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC	0.03	0.0
Compound_870	OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1cc(ccc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Cl)O)N)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O	0.97	1.0
Compound_871	CCCCCCC(CC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC(CCCCCC)O)C)O	0.36	0.0
Compound_872	OC(=O)CC(C(=O)O)Cc1ccc(cc1)N(=O)=O	0.32	0.0
Compound_873	O=C(c1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cccc(c1C)Cl)Nc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cccc(c1C)Cl	0.32	0.0
Compound_874	CCCCC(=O)OC(C1CCC(=CC1)C)(C)C	0.56	1.0
Compound_875	CSCCC(C(=O)NCC(=O)O)N	0.02	0.0
Compound_876	CC(Cc1cc(CC(C)C)cc(c1)O)C	0.93	1.0
Compound_877	COC(=O)C=Cc1c[nH]cn1	0.71	1.0
Compound_878	CCOC(=O)C1(CCCN(C1)C)c1ccccc1	0.04	0.0
Compound_879	Clc1ccc2c(c1)C(=NC(C(=O)N2C)O)c1ccccc1F	0.01	0.0
Compound_880	CCCCCCCCCCCCOC(=O)CC(=O)C	0.66	1.0
Compound_881	CC(OC(=O)CC#N)CC	0.93	1.0
Compound_882	CCCCCCCCC=CCCCCCCCCOP(=O)(OCCCCCCCCC=CCCCCCCCC)O	0.95	1.0
Compound_883	C1=CC=C2C(=Cc3c2cc2c(c3)cccc2)C1	0.97	1.0
Compound_884	CC(CN(CCN(CC(O)C)CC(O)C)CCN(CC(O)C)CC(O)C)O	0.14	0.0
Compound_885	ON=CC(=O)Nc1ccc(cc1)Cl	0.1	0.0
Compound_886	Fc1ccc(cc1)CCCC(=O)c1ccc(cc1)F	0.88	1.0
Compound_887	C=CC(=O)OCCCCC(COC(=O)C=C)O	0.76	1.0
Compound_888	CCC#CC(C(C(=O)OCC)C#N)C	0.9	1.0
Compound_889	CCCCCCCCCCCC(=O)N(=O)CCCN(C)C	0.82	1.0
Compound_890	CC(CCC(C(=O)C)C)CCC=C(C)C	0.61	1.0
Compound_891	CCOC(=O)C(=O)C(C(=O)CC)C	0.6	1.0
Compound_892	CCCCCCCCCCCCCCCCCC(=O)OCCNC(=O)C[n+]1ccccc1	0.13	0.0
Compound_893	COc1cc(OC)cc(c1)C(=O)Cl	0.96	1.0
Compound_894	CC(=O)C1CCc2c(C1=O)cccc2	0.87	1.0
Compound_895	[O-]CCN(C)C	0.07	0.0
Compound_896	C=CCOC(=O)c1c(C(=O)O)c(C(=O)OCC=C)c(c(c1C(=O)O)C(=O)OCC=C)C(=O)O	0.7	1.0
Compound_897	C=CC(C1CCC=CC1C=O)C(C)C	0.92	1.0
Compound_898	CCCC(C(COC(=O)C(=C)C)CC)OC(=O)C(=C)C	0.92	1.0
Compound_899	OCC(C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)C	0.35	0.0
Compound_900	CCC(C1OCCO1)C	0.9	1.0
Compound_901	O=P(OCc1ccccc1)OCc1ccccc1	0.98	1.0
Compound_902	O=C(Oc1cc(Cl)c(cc1Cl)Cl)OC(C)(C)C	0.95	1.0
Compound_903	OC(=O)C(NSc1ccccc1N(=O)=O)COC(C)(C)C	0.29	0.0
Compound_904	OCC(N(=O)=O)(N(=O)=O)F	0.66	1.0
Compound_905	FC(N(=O)=O)(N(=O)=O)COCOCC(N(=O)=O)(N(=O)=O)F	0.89	1.0
Compound_906	CCCCC1CCC(CC1)c1ccc(cc1)C#N	0.91	1.0
Compound_907	CCCO[Si](OCCC)(OCCC)CCCCl	0.97	1.0
Compound_908	C=CCNc1cccc(c1)C(F)(F)F	0.67	1.0
Compound_909	C=CCN(C(=O)C(Cl)Cl)c1cccc(c1)C(F)(F)F	0.8	1.0
Compound_910	CCC1(CC)NC(=O)C2(O1)CC(C)(C)NC(C2)(C)C	0.01	0.0
Compound_911	CCCCCCCCC1CC(C(=O)O1)Cl	0.95	1.0
Compound_912	CCCCCCCCCCCCCCCCCCc1cc(O)c(cc1O)C(CS(=O)(=O)[O-])(C)C	0.8	1.0
Compound_913	CCN([Si](N(CC)CC)(N(CC)CC)N(CC)CC)CC	0.83	1.0
Compound_914	CN(C=C(C(=O)c1ccccc1)c1ccccc1)C	0.29	0.0
Compound_915	OCc1ccc(cc1F)F	0.43	0.0
Compound_916	CC(NC(=O)C1(CCCC1C)C(C)C)C	0.18	0.0
Compound_917	CCNC(=O)C1(CCCC1C)C(C)C	0.22	0.0
Compound_918	CCOC(=O)CNC(=O)C1(CCCCCC1)C(C)C	0.1	0.0
Compound_919	CCNC(=O)C1(CCCCCC1)C(CC)C	0.21	0.0
Compound_920	CNC(=O)C1(CCCCCC1C)C(C)C	0.26	0.0
Compound_921	Brc1c(Br)c(Br)c2c(c1Br)ccc(c2Br)Br	1.0	1.0
Compound_922	CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(CO)O)OC1OC(CO)C(C(C1O)O)O)O)O	0.7	1.0
Compound_923	O=C(NC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc(cc1)N(=O)=O)C(C)C)C)C)CCC(=O)O	0.29	0.0
Compound_924	COc1ccc(cc1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(cc1OC)OC	0.38	0.0
Compound_925	COc1ccc(c(c1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccccc1CC)OC	0.35	0.0
Compound_926	Oc1c(Cl)cc(cc1Cl)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Cl)c(c(c1)Cl)O	0.95	1.0
Compound_927	CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1C)N=Nc1ccc(cc1)O	0.43	0.0
Compound_928	CCCCCCCCCCCCC=CC1CC(=O)N(C1=O)CCO	0.11	0.0
Compound_929	C=CCC(C=CCC)(C=O)CC	0.88	1.0
Compound_930	CCCCCCCCCCCCCCCCCC(=O)NCCCO	0.54	1.0
Compound_931	SCCC(=O)OCC(C(=O)O)(COC(=O)CCS)C	0.09	0.0
Compound_932	COC(=O)CC(C(=O)OC)C=O	0.43	0.0
Compound_933	CCCCCCCC(=O)OC1C(OC(C(C1O)O)CO)OC1(CO)OC(C(C1OC(=O)CCCCCCC)O)CO	0.34	0.0
Compound_934	COCC[Si](Cl)(Cl)C	0.89	1.0
Compound_935	CCO[Si](OCC)(OCC)CCCN1C=NCC1	0.21	0.0
Compound_936	OCCON(=O)=O	0.53	1.0
Compound_937	CCO[Si](OCC)(OCC)CC[Si](OCC)(OCC)OCC	0.96	1.0
Compound_938	O=C(C(=C)C)NCCCCCCNC(=O)C(=C)C	0.08	0.0
Compound_939	CCN1C(=S)SC(=c2sc(=S)n(n2C)c2cccc(c2)S(=O)(=O)[O-])C1=O	0.65	1.0
Compound_940	CCOC(=O)Nc1ccc(nc1N)NC(c1ccccc1)Cc1ccccc1	0.03	0.0
Compound_941	CO[Si](CCCNCCNCc1ccc(cc1)C=C)(OC)OC	0.22	0.0
Compound_942	OCC1OC(O)C(C(C1OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)O)O	0.28	0.0
Compound_943	OCC#CCOCC(CS(=O)(=O)[O-])O	0.07	0.0
Compound_944	CC=CCCC(=O)O	0.32	0.0
Compound_945	Cc1ccccc1[Si](Cl)(C)C	0.95	1.0
Compound_946	OCc1cocc1CO	0.38	0.0
Compound_947	CCC12CCC3=C(C2=CCC1O)CCc1c3ccc(c1)OC	0.55	1.0
Compound_948	CCCCCCCCC=CCCCCCCCC(=O)NCCCCC(C(=O)O)N(C)C	0.08	0.0
Compound_949	CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)CCCCN(C)C	0.04	0.0
Compound_950	OCCN1CCOC1(C)CC	0.6	1.0
Compound_951	CCCCCCCCC=CCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCC=CCCCCCCCC	0.8	1.0
Compound_952	CS(=O)(=O)c1ccc(cc1)OCC1OC1	0.75	1.0
Compound_953	CCCC[Sn]1(SCCC(=O)O[Sn]2(CCCC)SCCC(=O)O2)SCCC(=O)O1	0.86	1.0
Compound_954	CC(=O)c1ccc(cc1)S(=O)(=O)[O-]	0.21	0.0
Compound_955	Oc1ccc(cc1N=Nc1ccccc1)C(c1ccccc1)(C)C	0.69	1.0
Compound_956	CC(CC(CCOC(=O)C)(C)C)C	0.78	1.0
Compound_957	C=CCCC=CCCC=C	0.89	1.0
Compound_958	CC1CC(C)(C)C=CC1=O	0.96	1.0
Compound_959	C1CCC2PC(C1)CC2	0.64	1.0
Compound_960	CCCCCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)O	0.91	1.0
Compound_961	C[Si](C1SCCCS1)(C)C	0.6	1.0
Compound_962	COCCn1c(=CC(=Cc2oc3c([n+]2CCOC)cc(cc3)c2ccccc2)CC)oc2c1cc(cc2)c1ccccc1	0.25	0.0
Compound_963	O(CC1OC1)CC=CCOCC1OC1	0.74	1.0
Compound_964	CCC(CC(CC)N)C	0.07	0.0
Compound_965	CCCCCCCCC(C(=O)OCC(COC(=O)C(CCCCCCCC)CCCCCC)(COC(=O)C(CCCCCCCC)CCCCCC)COC(=O)C(CCCCCCCC)CCCCCC)CCCCCC	0.6	1.0
Compound_966	SCCOC(=O)CCC(=O)OCCS	0.88	1.0
Compound_967	O=C([n+]1ccccc1)C1OCCNC1	0.01	0.0
Compound_968	Cc1cc(C)c2c(c1)cccc2C	1.0	1.0
Compound_969	C=CC1(O)CC2CC1C1C2CCC1	0.76	1.0
Compound_970	CC(=O)Nc1ccc(cc1)N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2NS(=O)(=O)c1ccccc1)S(=O)(=O)[O-]	0.43	0.0
Compound_971	CCC(c1cccc(c1)C(F)(F)F)(c1ccccc1)O	0.82	1.0
Compound_972	CCC(c1cc(C)ccc1C)(c1ccccc1)O	0.9	1.0
Compound_973	CCCCCCCCCCCCCCCC(=O)OCC(C(C(C(CO)O)OC1OC(CO)C(C(C1O)O)O)O)O	0.7	1.0
Compound_974	OCc1c(F)cccc1Cl	0.33	0.0
Compound_975	OCC(=O)C1(Br)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.08	0.0
Compound_976	CCCCCCCCC=CCCCCCCCCNCCCNCCCNCCCN	0.65	1.0
Compound_977	O=CN(c1ccccn1)C	0.2	0.0
Compound_978	COCC(CN(c1ccc(cc1)N=Nc1sc2c([n+]1C)ccc(c2)OC)CC)OC	0.2	0.0
Compound_979	Cc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccc(cc1C)Cl)C(=O)C	0.94	1.0
Compound_980	N#CCCOCC=C(CCC=C(C)C)C	0.29	0.0
Compound_981	CCCCc1ccccc1C(=O)[O-]	0.41	0.0
Compound_982	CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)Cl)C	0.99	1.0
Compound_983	COCC(=Cc1cc(OC)c(c(c1)OC)Br)C#N	0.46	0.0
Compound_984	ClCCC1CCCN1C	0.42	0.0
Compound_985	CCCC[Sn](OC(=O)C=CC(=O)OCCCCCCCCCCCC)(OC(=O)C=CC(=O)OCCCCCCCCCCCC)CCCC	0.94	1.0
Compound_986	CCCCC=CCO	0.96	1.0
Compound_987	CCCCCCCCOP(=O)[O-]	0.99	1.0
Compound_988	OC(=O)C(NC(=O)c1ccccc1)Cc1ccc(c(c1)O)O	0.03	0.0
Compound_989	CCC(=O)C(C(C(CC(C1OC(=O)CC2(O)CC=C(C(O2)C(=CCCCC(C=CC(CC1C)C)OC1OC(C)C(C(C1)OC(=O)N)O)C)C)C)C)O)C	0.06	0.0
Compound_990	CCCCC(Nc1cc(ccc1OC)NC(=O)C)C	0.14	0.0
Compound_991	CC(C1CCCCCC1C(=O)NC(C)(C)C)C	0.23	0.0
Compound_992	CCOC(=O)CNC(=O)C1CCCCCC1C(C)C	0.14	0.0
Compound_993	CCNC(=O)C1(CCCCCC1C)C(C)C	0.27	0.0
Compound_994	CCOC(=O)CNC(=O)C1(CCCCCC1C)C(C)C	0.18	0.0
Compound_995	C[Si](I)(C)C	0.98	1.0
Compound_996	C=C[Si](O[Si](C=C)(C=C)C)(C=C)C	0.49	0.0
Compound_997	OC(=O)C(C(C(F)(F)F)C(F)(F)F)N	0.02	0.0
Compound_998	NCCC[Si](O)(O)O	0.32	0.0
Compound_999	COC(C(c1ccccc1)O)c1ccccc1	0.56	1.0
Compound_1000	CCCCCCCCCCCCCCCCOc1ccc(cc1NC(=O)C(C(=O)C(C)(C)C)Cl)S(=O)(=O)NC	0.25	0.0