Index	SMILES	Probability	Label
Compound_1	Clc1ccc(cc1)N(=O)=O	0.52	1.0
Compound_2	Nc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_3	Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_4	Clc1ccc(cc1)S(=O)O	0.65	1.0
Compound_5	N#[N+]c1ccc(cc1)N(C)C	0.77	1.0
Compound_6	N#[N+]c1ccc(cc1)N(=O)=O	0.93	1.0
Compound_7	COc1ccc(cc1)C(=O)C	0.78	1.0
Compound_8	COc1ccc(cc1)C(=O)Cl	0.82	1.0
Compound_9	COc1ccc(cc1)C(=O)O	0.9	1.0
Compound_10	O=Cc1ccc(cc1)N(C)C	0.72	1.0
Compound_11	BrCc1ccc(cc1)N(=O)=O	0.79	1.0
Compound_12	CCc1ccc(cc1)N(=O)=O	0.84	1.0
Compound_13	ClCc1ccc(cc1)N(=O)=O	0.68	1.0
Compound_14	CNc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_15	NNc1ccc(cc1)N(=O)=O	0.84	1.0
Compound_16	COc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_17	CC(c1ccc(cc1)C(C)C)C	0.96	1.0
Compound_18	OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.23	0.0
Compound_19	ClC(=O)c1ccc(cc1)C(=O)Cl	0.87	1.0
Compound_20	OC(=O)c1ccc(cc1)C(=O)O	0.82	1.0
Compound_21	CN(c1ccc(cc1)N(C)C)C	0.73	1.0
Compound_22	CN(c1ccc(cc1)N(=O)=O)C	0.78	1.0
Compound_23	O=N(=O)c1ccc(cc1)N(=O)=O	0.93	1.0
Compound_24	OC(=O)c1ccc(cn1)C(=O)O	0.38	0.0
Compound_25	OCCc1ccc(cc1)N(=O)=O	0.53	1.0
Compound_26	O=C=Nc1ccc(cc1)N(=O)=O	0.76	1.0
Compound_27	CCOc1ccc(cc1)N(=O)=O	0.88	1.0
Compound_28	OC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)O	0.57	1.0
Compound_29	O=N(=O)c1ccc(cc1)SSc1ccc(cc1)N(=O)=O	0.85	1.0
Compound_30	NCCN(CC)CC	0.41	0.0
Compound_31	OCCN(CC)CC	0.46	0.0
Compound_32	BrCc1ccccc1	0.86	1.0
Compound_33	C=CC1CCC=CC1	0.9	1.0
Compound_34	CCc1ccccc1	0.97	1.0
Compound_35	C=Cc1ccccc1	0.97	1.0
Compound_36	C=Cc1ccncc1	0.86	1.0
Compound_37	ClCc1ccccc1	0.93	1.0
Compound_38	N#CC1CCC=CC1	0.8	1.0
Compound_39	NCc1ccccc1	0.61	1.0
Compound_40	N#Cc1ccccc1	0.86	1.0
Compound_41	N#Cc1ccncc1	0.81	1.0
Compound_42	OCC1CCCCC1	0.76	1.0
Compound_43	O=CC1CCC=CC1	0.86	1.0
Compound_44	OCc1ccccc1	0.41	0.0
Compound_45	O=Cc1ccccc1	0.89	1.0
Compound_46	SCc1ccccc1	0.73	1.0
Compound_47	N#Cc1cccnc1	0.82	1.0
Compound_48	OCc1cccnc1	0.52	1.0
Compound_49	Cl[Hg]c1ccccc1	0.91	1.0
Compound_50	O[Hg]c1ccccc1	0.81	1.0
Compound_51	Br[Mg]c1ccccc1	0.93	1.0
Compound_52	Cl[Mg]c1ccccc1	0.92	1.0
Compound_53	CNC1CCCCC1	0.32	0.0
Compound_54	CNc1ccccc1	0.93	1.0
Compound_55	NNc1ccccc1	0.9	1.0
Compound_56	ON=C1CCCCC1	0.49	0.0
Compound_57	ONc1ccccc1	0.69	1.0
Compound_58	COc1ccccc1	0.66	1.0
Compound_59	Oc1ccccc1	0.96	1.0
Compound_60	CSc1ccccc1	0.88	1.0
Compound_61	C=Cc1ccccn1	0.86	1.0
Compound_62	N#Cc1ccccn1	0.8	1.0
Compound_63	CCc1ccccn1	0.69	1.0
Compound_64	C1CC=COC1C=O	0.75	1.0
Compound_65	CCN1CCOCC1	0.27	0.0
Compound_66	O=NN1CCCCC1	0.4	0.0
Compound_67	C1CN2CCC1CC2	0.27	0.0
Compound_68	OCC1COC(O1)(C)C	0.62	1.0
Compound_69	C=Cc1cccc(c1)C	0.96	1.0
Compound_70	NCc1cccc(c1)C	0.5	0.0
Compound_71	NCc1cccc(c1)F	0.53	1.0
Compound_72	O=Cc1cccc(c1)O	0.97	1.0
Compound_73	COc1cccc(c1)C	0.63	1.0
Compound_74	C[N+](Cc1ccccc1)(C)C	0.12	0.0
Compound_75	CC(Cc1ccccc1)(O)C	0.71	1.0
Compound_76	OS(=O)(=O)Cc1ccccc1	0.5	0.0
Compound_77	OS(=O)(=O)NC1CCCCC1	0.29	0.0
Compound_78	CC(CC(OB1OC(C)CC(O1)(C)C)(C)C)OB1OC(C)CC(O1)(C)C	0.62	1.0
Compound_79	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1ccccc1	0.36	0.0
Compound_80	C[N+](Cc1ccccc1)(Cc1ccccc1)C	0.13	0.0
Compound_81	C1N2CN3CN1CN(C2)C3	0.33	0.0
Compound_82	CC(C[Al](CC(C)C)CC(C)C)C	0.79	1.0
Compound_83	C[SiH](O[Si](O[Si](O[SiH](C)C)(C)C)(C)C)C	0.44	0.0
Compound_84	O=CC(CC=C(C)C)(C)C	0.83	1.0
Compound_85	CCCC[Si](Cl)(C)C	0.77	1.0
Compound_86	CCCOS(=O)(=O)O	0.74	1.0
Compound_87	CCCCOS(=O)(=O)O	0.73	1.0
Compound_88	C[Si](N=C=N[Si](C)(C)C)(C)C	0.48	0.0
Compound_89	CC(C=NCCCCCCN=CC(C)(C)C)(C)C	0.52	1.0
Compound_90	NC(=O)NCO	0.21	0.0
Compound_91	NC(=S)NCO	0.4	0.0
Compound_92	CCOC(=N)C	0.7	1.0
Compound_93	CC(=CC(=C)C)C	0.74	1.0
Compound_94	CC(=C=C(C)C)C	0.72	1.0
Compound_95	CC(OC1=[S][Zn]2(=[S]1)=[S]C(=[S]2)OC(C)C)C	0.78	1.0
Compound_96	COc1cc(N=Nc2ccccc2)c(cc1N=Nc1ccc(cc1)O)OC	0.65	1.0
Compound_97	O=C(Oc1ccccc1)Oc1ccccc1	0.88	1.0
Compound_98	OC(=O)CNC(=O)c1ncc(cc1O)c1cccc(c1)Cl	0.09	0.0
Compound_99	CCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_100	CCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_101	CCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_102	OC(=O)CSC(C(SCC(=O)O)SCC(=O)O)SCC(=O)O	0.68	1.0
Compound_103	OS(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O	0.28	0.0
Compound_104	CCCN(c1ccc(cc1)c1nc(c(o1)c1ccccc1Cl)c1ccc(cc1)N(C)C)CCC	0.16	0.0
Compound_105	Cc1cc(=O)[nH]o1	0.47	0.0
Compound_106	NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)C(O)C)C(CC)C)CC(=O)N)Cc1nc[nH]c1)CCCCN)Cc1c[nH]c2c1cccc2)CC(=O)O)CC(=O)N)CCCCN)CCCCN)CCCCN)CCC(=O)N)C)CC(C)C)CC(C)C)Cc1c[nH]c2c1cccc2)CC(=O)N)C(C)C)Cc1ccccc1)CC(=O)O)CCC(=O)N)CCC(=O)N)Cc1nc[nH]c1)C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)C)CCC(=O)O)Cc1ccccc1)CO)CC(=O)O)Cc1ccc(cc1)O)CO)C)CCSC)CC(=O)O	0.01	0.0
Compound_107	OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C	0.6	1.0
Compound_108	CC(=C)C(=O)OCCN=C=O	0.36	0.0
Compound_109	COC(=O)c1cnoc1C	0.37	0.0
Compound_110	Cc1cccc2c1[nH]c1cc3c(cc1c2=O)[nH]c1c(c3=O)cccc1C	0.27	0.0
Compound_111	O=S(=O)(c1ccccc1)OCC1CCCO1	0.51	1.0
Compound_112	O[Si](=O)O	0.44	0.0
Compound_113	Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2	0.83	1.0
Compound_114	OC(=O)c1c(Cl)cccc1Cl	0.86	1.0
Compound_115	COc1c(Cl)ccc(c1C(=O)O)Cl	0.81	1.0
Compound_116	CCCCCCOCCO	0.99	1.0
Compound_117	C[N+](C12CC3CC(C2)CC(C1)C3)(C)C	0.25	0.0
Compound_118	Cc1ccc(nn1)c1ccc(cc1C(F)(F)F)C(F)(F)F	0.68	1.0
Compound_119	C=C[Sn](C=C)(C=C)Cl	0.86	1.0
Compound_120	OC(=O)[C@H](CCCCNC(=O)C(F)(F)F)N	0.06	0.0
Compound_121	CCOC=CC(=O)OCC	0.59	1.0
Compound_122	CCCCCCCCCC(=O)CCCCC	0.91	1.0
Compound_123	CC(=O)NCCN	0.17	0.0
Compound_124	SCCC#N	0.62	1.0
Compound_125	CCCCCC(Cl)C	0.95	1.0
Compound_126	OS(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O	0.28	0.0
Compound_127	CC1=NN(C(=O)C1N=Nc1ccccc1O)c1ccccc1	0.29	0.0
Compound_128	CCCCCCCCCC(C1OCC2N1C(OC2)C(CCCCCCCCC)C)C	0.45	0.0
Compound_129	CC(C1OCC2N1C(OC2)C(Cc1ccc(cc1)C(C)C)C)Cc1ccc(cc1)C(C)C	0.39	0.0
Compound_130	CCCCOC(=O)NC(=S)SCCCC	0.42	0.0
Compound_131	N#CC(NC(=O)OCc1ccccc1)(C)C	0.33	0.0
Compound_132	Fc1ccc(cn1)NC(=O)[C@]1(C)CCCN1c1nc(Nc2n[nH]c(c2)C2CC2)c2n(n1)ccc2	0.05	0.0
Compound_133	CCCCC(C(CC)N)O	0.23	0.0
Compound_134	Cc1cc(c2cc(cc(c2)C(C)(C)C)C(C)(C)C)c2c(c1)c1cc(ccc1[O]1[Zr]3(=[O]2)(=[CH3])(=[CH3])=[O]c2c(c4c([O]3CCC1)ccc(c4)C(C)(C)C)cc(cc2c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C)C(C)(C)C	0.7	1.0
Compound_135	CCC1CC(CC)C(=O)OC1=O	0.53	1.0
Compound_136	Cc1cc(nc(n1)C(C)C)OP(=S)(OC(C([2H])([2H])[2H])([2H])[2H])OC(C([2H])([2H])[2H])([2H])[2H]	0.39	0.0
Compound_137	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO	0.55	1.0
Compound_138	CC(N)(C)C	0.49	0.0
Compound_139	OCCN(CCO)CCO	0.46	0.0
Compound_140	O=C1c2cc(ccc2C(=O)c2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O	0.63	1.0
Compound_141	CN(CCOC(=O)C(=C)C)C	0.34	0.0
Compound_142	CC(COC(=O)CC1CO1)C	0.71	1.0
Compound_143	CC(C=NCCCCCCN=CC(C)C)C	0.57	1.0
Compound_144	OCCC#CCC	0.9	1.0
Compound_145	C=CCCC=CC=C	0.87	1.0
Compound_146	CCCC[SnH2]CCCC	0.94	1.0
Compound_147	NCCCCCCCC(=O)O	0.06	0.0
Compound_148	CCCCCCCCCC(=O)O	0.65	1.0
Compound_149	COCCOCCOCC	0.84	1.0
Compound_150	CCCCCCCCCCCl	0.98	1.0
Compound_151	CCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_152	CCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_153	CCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_154	CCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_155	CCCC=NCCCCCCN=CCCC	0.68	1.0
Compound_156	CCCCCCCCOCCO	0.99	1.0
Compound_157	OCOCCOCCOCCO	0.76	1.0
Compound_158	Nc1ccc(c(c1)N)C	0.93	1.0
Compound_159	CCCCCCCC[Si](OC)(OC)OC	0.73	1.0
Compound_160	[O-][Si](=O)O[Si](=O)[O-]	0.52	1.0
Compound_161	O	0.89	1.0
Compound_162	Oc1ccc(c(c1)S(=O)(=O)O)O	0.32	0.0
Compound_163	OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1[nH]cnc2=O	0.1	0.0
Compound_164	CCCCCCCC(OC)OC	0.77	1.0
Compound_165	ON(=O)=O	0.61	1.0
Compound_166	OS(=O)(=O)O	0.4	0.0
Compound_167	O[Cr](=O)(=O)O[Cr](=O)(=O)O	0.43	0.0
Compound_168	[O-][Os](=O)(=O)[O-]	0.63	1.0
Compound_169	ON(=O)=O	0.61	1.0
Compound_170	Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)O	0.06	0.0
Compound_171	OC(=O)c1ccc(cc1)/C(=C(/c1ccc(cc1)C(=O)O)\c1ccccc1)/c1ccccc1	0.57	1.0
Compound_172	OS(=O)(=O)O	0.4	0.0
Compound_173	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C	0.81	1.0
Compound_174	O=C(OC([C@H]1CCC(=CC1)C)(C)C)C=Cc1ccccc1	0.58	1.0
Compound_175	CCCCCCCCCCCC(=O)Oc1ccc(cc1)C	0.75	1.0
Compound_176	CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC	0.64	1.0
Compound_177	CCCCCCCC(=O)OC(CCC=C(C)C)(C=C)C	0.78	1.0
Compound_178	OC(=O)C(CC(=O)O)(CC(=O)O)O	0.1	0.0
Compound_179	CC(OC)CC(=O)O	0.65	1.0
Compound_180	C1CNCCO1	0.36	0.0
Compound_181	Cl[Nd](Cl)Cl	0.92	1.0
Compound_182	O=N#N	0.72	1.0
Compound_183	O[C@@H]1CNCC1	0.26	0.0
Compound_184	CCCCCCCC/C=C\CCCCCCCCOC(=O)CNC	0.4	0.0
Compound_185	[O-][Cl](=O)(=O)=O	0.67	1.0
Compound_186	Cl[Pt]Cl	0.93	1.0
Compound_187	ClSSCl	0.72	1.0
Compound_188	Cl[Se][Se]Cl	0.93	1.0
Compound_189	Cl[Sn]Cl	0.9	1.0
Compound_190	CCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C	0.18	0.0
Compound_191	Cl[Cr](Cl)Cl	0.92	1.0
Compound_192	Cl[Dy](Cl)Cl	0.92	1.0
Compound_193	Cl[Eu](Cl)Cl	0.92	1.0
Compound_194	OS(=O)(=O)O	0.4	0.0
Compound_195	Cl[SiH](Cl)Cl	0.86	1.0
Compound_196	Cl[In](Cl)Cl	0.92	1.0
Compound_197	Cl[Ir](Cl)Cl	0.92	1.0
Compound_198	ClN(Cl)Cl	0.76	1.0
Compound_199	ClP(=O)(Cl)Cl	0.8	1.0
Compound_200	Cl[Sb](Cl)Cl	0.92	1.0
Compound_201	Cl[Y](Cl)Cl	0.92	1.0
Compound_202	Cl[Ir](Cl)(Cl)Cl	0.91	1.0
Compound_203	Cl[Se](Cl)(Cl)Cl	0.91	1.0
Compound_204	Cl[Si](Cl)(Cl)Cl	0.85	1.0
Compound_205	Cl[Sn](Cl)(Cl)Cl	0.91	1.0
Compound_206	Cl[Te](Cl)(Cl)Cl	0.91	1.0
Compound_207	Cl[Th](Cl)(Cl)Cl	0.91	1.0
Compound_208	Cl[U](Cl)(Cl)Cl	0.91	1.0
Compound_209	Cl[Zr](Cl)(Cl)Cl	0.91	1.0
Compound_210	Cl[Nb](Cl)(Cl)(Cl)Cl	0.91	1.0
Compound_211	ClP(Cl)(Cl)(Cl)Cl	0.87	1.0
Compound_212	F[Co]F	0.81	1.0
Compound_213	F[Co](F)F	0.73	1.0
Compound_214	OS(=O)(=O)O	0.4	0.0
Compound_215	O[Se](=O)O	0.47	0.0
Compound_216	OS(=O)(=O)O	0.4	0.0
Compound_217	OCC(N(C)C)(C)C	0.26	0.0
Compound_218	Cc1ccc(cc1)S(=O)(=O)O	0.43	0.0
Compound_219	C=CC(=O)OC1CC2CC1CC2	0.66	1.0
Compound_220	ClC(=O)CCCCCCC(=O)Cl	0.81	1.0
Compound_221	OC(=O)c1cccc(c1)C(=O)O	0.82	1.0
Compound_222	CNn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F	0.05	0.0
Compound_223	CCOC(=O)c1cn(N(C=O)C)c2c(c1=O)cc(c(c2F)F)F	0.17	0.0
Compound_224	[3H][3H]	0.96	1.0
Compound_225	F[Ni]F	0.81	1.0
Compound_226	OP(=O)(O)O	0.41	0.0
Compound_227	OS(=O)(=O)O	0.4	0.0
Compound_228	OC[C@@H]([C@H]1OC(=O)C(=C1O)OS(=O)(=O)O)O	0.42	0.0
Compound_229	OS(=O)(=O)O	0.4	0.0
Compound_230	OC(=O)c1ccc(cc1)C(=O)O	0.82	1.0
Compound_231	CB1OC([C@@H]2N1CCC2)(c1ccccc1)c1ccccc1	0.32	0.0
Compound_232	CCOC(=O)C(=C)CO	0.75	1.0
Compound_233	CC(Nc1ccc(cc1)Cc1ccc(cc1)N)C	0.9	1.0
Compound_234	O=C([C@@H]1N2C(=O)C([C@H]2S(=O)C1(C)C)(Br)Br)OC(c1ccccc1)c1ccccc1	0.35	0.0
Compound_235	Cc1cccn2c1ncc(c2=O)c1nnn[nH]1	0.1	0.0
Compound_236	NC1CCCC1	0.38	0.0
Compound_237	O=C1CSCC1	0.85	1.0
Compound_238	O=c1ccs[nH]1	0.68	1.0
Compound_239	Brc1cccs1	0.91	1.0
Compound_240	O=C1CCCS1	0.8	1.0
Compound_241	CCCC1CO1	0.88	1.0
Compound_242	CCC1(CC)CC1	0.89	1.0
Compound_243	O=Cc1ccc[nH]1	0.71	1.0
Compound_244	CCC1CCCO1	0.93	1.0
Compound_245	N#Cc1cccs1	0.88	1.0
Compound_246	CC1CSC(=N)S1	0.51	1.0
Compound_247	Cn1cnc(c1Br)Br	0.47	0.0
Compound_248	Cc1ncoc1C#N	0.69	1.0
Compound_249	Nc1ncc(s1)C=O	0.58	1.0
Compound_250	CC=C1CCCCC1	0.72	1.0
Compound_251	Cc1ccn(=O)cc1	0.67	1.0
Compound_252	Cc1ccc(=O)[nH]c1	0.73	1.0
Compound_253	Cc1cccn(=O)c1	0.67	1.0
Compound_254	CC1CC(S(=O)(=O)C1)C	0.55	1.0
Compound_255	CC1(C)OCC=CCO1	0.73	1.0
Compound_256	Fc1ccc(c(c1)Br)N	0.88	1.0
Compound_257	Fc1ccc(c(c1)N)Br	0.88	1.0
Compound_258	NCCC(=O)N[C@H](C(=O)O)Cc1cncn1C	0.09	0.0
Compound_259	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O	0.65	1.0
Compound_260	CCCCCC/C=C/CCCCCCCC(=O)O	0.43	0.0
Compound_261	OC[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O	0.3	0.0
Compound_262	O=C[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O	0.35	0.0
Compound_263	OC(=O)CCC(=O)O	0.21	0.0
Compound_264	[O-][Si]([O-])([O-])[O-]	0.62	1.0
Compound_265	CC1CCCCC1NC(=O)c1c(F)c(F)c(c(c1F)F)F	0.44	0.0
Compound_266	ClCC[C@H](c1ccccc1)O	0.69	1.0
Compound_267	O[As]=O	0.79	1.0
Compound_268	Br[Pb]Br	0.92	1.0
Compound_269	Br[Sn]Br	0.9	1.0
Compound_270	Br[Cr](Br)Br	0.9	1.0
Compound_271	Br[Fe](Br)Br	0.9	1.0
Compound_272	Br[Te](Br)(Br)Br	0.86	1.0
Compound_273	OP(=O)(O)O	0.41	0.0
Compound_274	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	0.98	1.0
Compound_275	[O-]N(=O)=O	0.66	1.0
Compound_276	[O-]N(=O)=O	0.66	1.0
Compound_277	OS(=O)(=O)O	0.4	0.0
Compound_278	CC(C(=O)OC(CCc1ccccc1)(C)C)C	0.77	1.0
Compound_279	CCOc1ccc(cc1)C=O	0.9	1.0
Compound_280	CCC(c1ccccc1)OC(=O)CCC	0.8	1.0
Compound_281	CCC(COC(=O)C)CC	0.87	1.0
Compound_282	CCCCC=C(C=O)CC	0.78	1.0
Compound_283	CCOC(=O)CCc1ccco1	0.83	1.0
Compound_284	CCCCCCC#CC(=O)OCC	0.89	1.0
Compound_285	CCOC(=O)CCCc1ccccc1	0.89	1.0
Compound_286	C=CCc1ccc(c(c1)OC)OC=O	0.64	1.0
Compound_287	C/C(=C\COC(=O)CC(=O)C)/CCC=C(C)C	0.68	1.0
Compound_288	CCCCCC(=O)OC/C=C(/CCC=C(C)C)\C	0.91	1.0
Compound_289	CCCCCCC(OC)OC	0.77	1.0
Compound_290	CCCCCCCOC(=O)C=Cc1ccccc1	0.83	1.0
Compound_291	CCC=CCCOC(=O)CC(C)C	0.85	1.0
Compound_292	CCCCCCOC(=O)CC(C)C	0.77	1.0
Compound_293	CCCCCCOC(=O)C(CC)C	0.78	1.0
Compound_294	CCCOc1ccc(c(c1F)F)C1=CCC(CC1)[C@@H]1CC[C@H](CC1)CCC	0.66	1.0
Compound_295	CCOC(=O)COc1ccc(c2c1sc1ccccc1c2=O)Cl	0.6	1.0
Compound_296	O=C(N1CCC(CC1)c1scc(n1)C1=NOC(C1)c1c(F)cccc1F)Cn1nc(cc1C)C(F)(F)F	0.11	0.0
Compound_297	SC1CC2CC(C1C)C2(C)C	0.67	1.0
Compound_298	CC1(S)CCC2CC1C2(C)C	0.59	1.0
Compound_299	OS(=O)(=O)O	0.4	0.0
Compound_300	O[Si](O)(O)O	0.4	0.0
Compound_301	O[Cl](=O)(=O)=O	0.62	1.0
Compound_302	O[Cr](=O)(=O)O	0.36	0.0
Compound_303	I	0.94	1.0
Compound_304	OS(=O)(=O)O	0.4	0.0
Compound_305	OS(=O)(=O)O	0.4	0.0
Compound_306	O[Si](O)(O)O	0.4	0.0
Compound_307	OS(=O)(=O)O	0.4	0.0
Compound_308	OS(=O)(=O)O	0.4	0.0
Compound_309	CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)NN)CC	0.1	0.0
Compound_310	Cc1ccc(c(c1)O)C	0.96	1.0
Compound_311	O=C([C@@H]1N2C(=O)C[C@H]2S(=O)C1(C)C)OC(c1ccccc1)c1ccccc1	0.2	0.0
Compound_312	Cl[Ca]Cl	0.93	1.0
Compound_313	ClC(N(=O)=O)(Cl)Cl	0.62	1.0
Compound_314	Br	0.95	1.0
Compound_315	CCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_316	FN(N(F)F)F	0.71	1.0
Compound_317	OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(n2)Cl)F	0.06	0.0
Compound_318	OCC(CN1CCCc2c1cccc2)O	0.04	0.0
Compound_319	Cl[Ge](Cl)(Cl)Cl	0.91	1.0
Compound_320	FC(CNCc1ccc(nc1)Cl)F	0.4	0.0
Compound_321	CC(CC(=NCCCN1CCOCC1)C)C	0.25	0.0
Compound_322	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O	0.45	0.0
Compound_323	OP(=O)(O)O	0.41	0.0
Compound_324	CCCCCCCC[Sn](OC(=O)C=CC(=O)OCC(CCCC)CC)(OC(=O)C=CC(=O)OCC(CCCC)CC)CCCCCCCC	0.8	1.0
Compound_325	OS(=O)(=O)O	0.4	0.0
Compound_326	OP=O	0.78	1.0
Compound_327	CC(N1CCOCC1)C	0.42	0.0
Compound_328	CCCCC1CCCO1	0.9	1.0
Compound_329	CN1BN(C)BN(B1)C	0.39	0.0
Compound_330	Nc1cc(N)nc(n1)N	0.64	1.0
Compound_331	Nc1cc(N)[nH]c(=S)n1	0.34	0.0
Compound_332	Nc1cc(=O)[nH]c(=S)[nH]1	0.38	0.0
Compound_333	COc1c(C)cccc1C	0.74	1.0
Compound_334	Nc1[nH]c(N)c(c(=O)n1)N	0.21	0.0
Compound_335	Sc1nc(N)c(c(n1)O)N	0.15	0.0
Compound_336	CC(C1CCCCC1=O)C	0.36	0.0
Compound_337	C=C[C@@H]1CCCC[C@@H]1C=C	0.86	1.0
Compound_338	OS(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)O	0.15	0.0
Compound_339	O=Cc1ccc(cc1)n1cncc1	0.38	0.0
Compound_340	Br	0.95	1.0
Compound_341	Cl	0.98	1.0
Compound_342	O=N(=O)c1ccccc1	0.89	1.0
Compound_343	O1CCN(CC1)SSN1CCOCC1	0.24	0.0
Compound_344	O1CCN(CC1)SSN1CCOCC1	0.24	0.0
Compound_345	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O	0.3	0.0
Compound_346	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O	0.3	0.0
Compound_347	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O	0.3	0.0
Compound_348	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O	0.3	0.0
Compound_349	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O	0.3	0.0
Compound_350	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O	0.3	0.0
Compound_351	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O	0.3	0.0
Compound_352	NCCC[Si](OCC)(OCC)OCC	0.41	0.0
Compound_353	NCCC[Si](OCC)(OCC)OCC	0.41	0.0
Compound_354	CO[Si](CCCOC(=O)C(=C)C)(OC)OC	0.69	1.0
Compound_355	CO[Si](CCCOC(=O)C(=C)C)(OC)OC	0.69	1.0
Compound_356	CCO[Si](C)(C)C	0.57	1.0
Compound_357	CO[Si](CCCOCC1CO1)(OC)OC	0.63	1.0
Compound_358	CO[Si](CCCOCC1CO1)(OC)OC	0.63	1.0
Compound_359	CO[Si](CCCOCC1CO1)(OC)OC	0.63	1.0
Compound_360	CC(c1cc(C(C)C)c(c(c1N)C(C)C)N)C	0.82	1.0
Compound_361	COc1ccc(cc1)C=C	0.49	0.0
Compound_362	Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O	0.26	0.0
Compound_363	Oc1ccc(cc1)n1cncc1	0.44	0.0
Compound_364	CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC	0.57	1.0
Compound_365	OCCNc1ccc(cc1N(=O)=O)C	0.22	0.0
Compound_366	CCCCCC(CCC)CO	0.93	1.0
Compound_367	CCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_368	CCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_369	CCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_370	ON(=O)=O	0.61	1.0
Compound_371	OC(=O)CN(CC(=O)O)CC(=O)O	0.14	0.0
Compound_372	Cl[Tb](Cl)Cl	0.92	1.0
Compound_373	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_374	C[N+](C1CCCCC1)(C)C	0.33	0.0
Compound_375	OS(=O)(=O)O	0.4	0.0
Compound_376	OS(=O)(=O)O	0.4	0.0
Compound_377	[BH2]#N	0.79	1.0
Compound_378	OC(=O)C(=O)O	0.23	0.0
Compound_379	ON(=O)=O	0.61	1.0
Compound_380	OB(O)O	0.46	0.0
Compound_381	Cl[Ca]Cl	0.93	1.0
Compound_382	OS(=O)(=O)O	0.4	0.0
Compound_383	OP(=O)(O)O	0.41	0.0
Compound_384	OP=O	0.78	1.0
Compound_385	NP(=O)(O)N	0.39	0.0
Compound_386	[Rn]	0.96	1.0
Compound_387	O=C(N[C@@H](Cc1ccccc1)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(Cc1csc(n1)C(C)C)C)CCN1CCOCC1)OCc1cncs1	0.02	0.0
Compound_388	SC1CC2CC(C1C)C2(C)C	0.67	1.0
Compound_389	CC1(S)CCC2CC1C2(C)C	0.59	1.0
Compound_390	SC1CC2CC(C1C)C2(C)C	0.67	1.0
Compound_391	CC1(S)CCC2CC1C2(C)C	0.59	1.0
Compound_392	SC1CC2CC(C1C)C2(C)C	0.67	1.0
Compound_393	CC1(S)CCC2CC1C2(C)C	0.59	1.0
Compound_394	CN(CC(O)(C)C)CCC(c1ccccc1)c1ccccc1	0.09	0.0
Compound_395	N1CCNCCNCCNCC1	0.2	0.0
Compound_396	CCn1c(=O)[nH]c2c1cccc2	0.18	0.0
Compound_397	OP(=O)(O)O	0.41	0.0
Compound_398	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_399	OS(=O)(=O)O	0.4	0.0
Compound_400	ON(=O)=O	0.61	1.0
Compound_401	ON(=O)=O	0.61	1.0
Compound_402	CCCC(C(C(=O)OCC)(C#N)CC)C	0.66	1.0
Compound_403	OS(=O)(=O)O	0.4	0.0
Compound_404	CCCC[Mg]CCCC	0.89	1.0
Compound_405	CCCCOC(=O)CS	0.84	1.0
Compound_406	CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCC(=O)N1)CC(C)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)Cc1ccc(cc1)O	0.08	0.0
Compound_407	COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3	0.41	0.0
Compound_408	O[As](=O)(O)O	0.4	0.0
Compound_409	OP(=O)(O)O	0.41	0.0
Compound_410	[I-][Hg](=[I])(=[I])[I-]	0.59	1.0
Compound_411	O/N=C(/c1cccc2c1cccc2)\C	0.67	1.0
Compound_412	O=C=NCCCCCCN=C=O	0.42	0.0
Compound_413	COc1cc(ccc1OC)c1c(nc(n1n1c(nc(c1c1ccccc1)c1ccccc1)c1ccccc1Cl)c1ccccc1Cl)c1ccccc1Cl	0.57	1.0
Compound_414	CC(COC(=O)C=C)O	0.69	1.0
Compound_415	OP(=O)(O)O	0.41	0.0
Compound_416	Cl[Cr]Cl	0.93	1.0
Compound_417	Cl[Ti]Cl	0.93	1.0
Compound_418	Cl[Rh](Cl)Cl	0.92	1.0
Compound_419	Cl[Ru](Cl)Cl	0.91	1.0
Compound_420	F[Cr]F	0.81	1.0
Compound_421	F[V](F)F	0.73	1.0
Compound_422	F[U](F)(F)F	0.65	1.0
Compound_423	F[V](F)(F)F	0.65	1.0
Compound_424	F[Re](F)(F)(F)(F)F	0.65	1.0
Compound_425	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_426	OP(=O)(O)O	0.41	0.0
Compound_427	O[Te](=O)O	0.47	0.0
Compound_428	Br[Ir](Br)Br	0.9	1.0
Compound_429	OCCN(CCO)CCO	0.46	0.0
Compound_430	OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C	0.32	0.0
Compound_431	NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F	0.01	0.0
Compound_432	CCOC(=O)c1cn(c2ccc(cc2F)F)c2c(c1=O)cc(c(n2)Cl)F	0.02	0.0
Compound_433	O=C(OCc1ccccc1)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	0.38	0.0
Compound_434	NNC(=N)c1ccccn1	0.21	0.0
Compound_435	C[n+]1cccc(c1)C(=O)N	0.41	0.0
Compound_436	OC(=O)c1ccc(cc1)I	0.92	1.0
Compound_437	ClP(c1ccc(cc1)C)Cl	0.86	1.0
Compound_438	Oc1ccc(cc1)[S+](C)C	0.61	1.0
Compound_439	CSc1nc(N)cc(n1)N	0.32	0.0
Compound_440	ClC(=S)Oc1ccccc1	0.79	1.0
Compound_441	C=COc1ccc(cc1)N	0.91	1.0
Compound_442	CCCCN1CCOCC1	0.21	0.0
Compound_443	COP1OCC(CO1)(C)C	0.63	1.0
Compound_444	CCOC(=O)C(=CNc1ccc(c(c1F)F)F)C(=O)OCC	0.44	0.0
Compound_445	CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F	0.17	0.0
Compound_446	Brc1cc2OCOc2cc1C1Nc2ccccc2C2C1CC=C2	0.54	1.0
Compound_447	CCCCCC(=O)O	0.63	1.0
Compound_448	CCCCCCC(=O)O	0.65	1.0
Compound_449	CCCCCCCCCCC(C1C=CC2C(N1Nc1ccc(cc1)N(=O)=O)C(=O)N(C2=O)c1ccccc1)O	0.09	0.0
Compound_450	CC[N+](CC)(CC)C	0.57	1.0
Compound_451	CCOC(=O)C1=CC=C(CC1(C)C)C	0.59	1.0
Compound_452	OC(=O)c1cccc(c1)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)NS(=O)(=O)C	0.28	0.0
Compound_453	CCCCCCCCCCCCCCOP(=O)(O)O	0.82	1.0
Compound_454	CCCCCCC(CCCCCCCCCCC(=O)O)O	0.57	1.0
Compound_455	CCCCCCCCCCN(=O)(CCCCCCCCCC)C	0.55	1.0
Compound_456	CCCCCCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.72	1.0
Compound_457	CCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.72	1.0
Compound_458	CCCCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.72	1.0
Compound_459	CCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.65	1.0
Compound_460	CCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.61	1.0
Compound_461	CCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.62	1.0
Compound_462	CCCCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.62	1.0
Compound_463	C=CS(=O)(=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)C=C)S(=O)(=O)O	0.89	1.0
Compound_464	CCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.6	1.0
Compound_465	OOS(=O)(=O)O	0.43	0.0
Compound_466	OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.08	0.0
Compound_467	O=COC(Cc1ccccc1)(C)C	0.85	1.0
Compound_468	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_469	CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC	0.75	1.0
Compound_470	[O-]N(=O)=O	0.66	1.0
Compound_471	O(CC1OC1)CCOCC1OC1	0.75	1.0
Compound_472	Cn1cnc2c1[nH]cnc2=S	0.23	0.0
Compound_473	O=Nc1c(N)nc(nc1N)N	0.18	0.0
Compound_474	COC1CCc2c1cccc2	0.6	1.0
Compound_475	CCc1cccc(c1O)CC	0.86	1.0
Compound_476	Clc1ccc2c(c1)nc(s2)C	0.72	1.0
Compound_477	O[Cr](=O)(=O)O	0.36	0.0
Compound_478	F[Ce](F)(F)F	0.65	1.0
Compound_479	Cl[Ge]Cl	0.9	1.0
Compound_480	OS(=O)(=O)O	0.4	0.0
Compound_481	[NH4+]	0.72	1.0
Compound_482	OC(=O)C(CC(=O)O)(CC(=O)O)O	0.1	0.0
Compound_483	ClC/C=C\Cl	0.89	1.0
Compound_484	ClC/C=C/Cl	0.89	1.0
Compound_485	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)n1cnc2c1ncnc2N	0.09	0.0
Compound_486	CCNCCCNCC	0.51	1.0
Compound_487	OB(c1c2ccccc2cc2c1cccc2)O	0.7	1.0
Compound_488	Brc1ccc(cc1)Cc1nc2c([nH]1)cccc2	0.37	0.0
Compound_489	CC[C@@H]1CC[C@H](CC1)c1ccc(c(c1)F)B(O)O	0.65	1.0
Compound_490	ClC[C@H](c1ccc(c(c1)F)F)O	0.62	1.0
Compound_491	NC(=O)[C@@H]1C[C@H]1c1ccc(c(c1)F)F	0.46	0.0
Compound_492	[O-]N(=O)=O	0.66	1.0
Compound_493	Clc1ccc2c(c1)CCc1c(C2=C2CCNCC2)nccc1	0.06	0.0
Compound_494	CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.8	1.0
Compound_495	CCOC(=O)[C@@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.8	1.0
Compound_496	Clc1cc2[nH]c(nc2cc1Oc1cccc(c1Cl)Cl)S(=O)C	0.38	0.0
Compound_497	OCCN(CCO)CCO	0.46	0.0
Compound_498	CCCC(CC(S)C)O	0.65	1.0
Compound_499	c1ccc(cc1)C1(CC1C1=NCCN1)c1ccccc1	0.06	0.0
Compound_500	CCCC[N+](CCCC)(CCCC)CCCC	0.74	1.0
Compound_501	C1CNCCO1	0.36	0.0
Compound_502	OC(=O)CC1C[C@H]2C[C@@H]1CC2	0.51	1.0
Compound_503	OC(=O)c1ccc(c(c1)Br)F	0.77	1.0
Compound_504	CCC(=O)Cc1ccccc1	0.87	1.0
Compound_505	N[C@H](C(=O)O)Cc1cnc[nH]1	0.16	0.0
Compound_506	CCOP1OCC(CO1)(C)C	0.75	1.0
Compound_507	O=c1ccc(=O)[nH][nH]1	0.53	1.0
Compound_508	O=[13C]1N[13C](=O)N([13CH2]1)N=Cc1ccccc1N(=O)=O	0.07	0.0
Compound_509	Brc1ccc2c(c1)cc[nH]2	0.92	1.0
Compound_510	COc1ccc(c2c1cccc2)OC	0.78	1.0
Compound_511	c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1	0.95	1.0
Compound_512	CCCCCOC(OCCCCC)(C)C	0.73	1.0
Compound_513	CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.8	1.0
Compound_514	OCCN1CCN(CC1)CCCN1c2ccccc2S(=O)c2c1cc(Cl)cc2	0.04	0.0
Compound_515	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl	0.33	0.0
Compound_516	COC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C	0.29	0.0
Compound_517	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C([2H])([2H])[2H])ccc1OC([2H])([2H])[2H]	0.13	0.0
Compound_518	O=C(N1CCC[C@H]1c1ncc([nH]1)Br)OC(C)(C)C	0.18	0.0
Compound_519	COc1ccc(cc1N)S(=O)(=O)CCOS(=O)(=O)O	0.48	0.0
Compound_520	O=Cc1ccccc1S(=O)(=O)O	0.46	0.0
Compound_521	c1ccc(cc1)c1cccnc1	0.89	1.0
Compound_522	c1ccc(cc1)c1ccccn1	0.9	1.0
Compound_523	[O-]c1c(cc(cc1c1ccccc1)[n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	0.47	0.0
Compound_524	CC(c1ccccc1)(c1ccc(cc1)Nc1ccc(cc1)C(c1ccccc1)(C)C)C	0.76	1.0
Compound_525	OC(=O)C1NCCN(C1)CCCP(=O)(O)O	0.12	0.0
Compound_526	Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O	0.97	1.0
Compound_527	CCCCCCCCCc1ccc(cc1)O	0.91	1.0
Compound_528	CCCCCCCCCc1ccc(cc1)O	0.91	1.0
Compound_529	OC(=O)c1ccc(cc1)C(C)(C)C	0.91	1.0
Compound_530	CCCCCCC(C(=O)O)(C)C	0.67	1.0
Compound_531	N[13c]1[13cH][13cH][13cH][13cH][13cH]1	0.94	1.0
Compound_532	C(=C(\[13C](=O)O)/[2H])(\[2H])/[13C](=O)O	0.31	0.0
Compound_533	CC(=O)O	0.8	1.0
Compound_534	CCOC(=O)C1CC(C(=O)C1=O)C(=O)OCC	0.46	0.0
Compound_535	OCCN(C(=O)c1cc2ccccc2cc1O)CCO	0.13	0.0
Compound_536	CCCC(=O)c1ccc(cc1)O	0.98	1.0
Compound_537	CCCCC(=O)c1ccccc1	0.76	1.0
Compound_538	CC(=O)Nc1ccc(cc1Br)F	0.81	1.0
Compound_539	COc1cc(ccc1Cl)N(=O)=O	0.81	1.0
Compound_540	CC(=O)c1ccc(cc1)C(=O)C	0.71	1.0
Compound_541	O=CC(Cc1ccccc1)(C)C	0.97	1.0
Compound_542	C[Si]1(C)N[Si](C)(C)N[Si](N1)(C)C	0.52	1.0
Compound_543	NC(=NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](CCCN=C(N)N)N)N	0.09	0.0
Compound_544	C1CN[C@@H](C1)c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1	0.15	0.0
Compound_545	CCCCCCCCCCC(C#C)(O)C	0.56	1.0
Compound_546	C1=CC2C(C1)C1C=CC2C1	0.86	1.0
Compound_547	CC(=C)C1=NCCO1	0.35	0.0
Compound_548	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1)C)N	0.12	0.0
Compound_549	O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O	0.04	0.0
Compound_550	NC(=NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccccc1)N)N	0.13	0.0
Compound_551	O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O	0.41	0.0
Compound_552	CCCC(=O)OC(Cc1ccccc1)(C)C	0.69	1.0
Compound_553	CCOC(=O)CCC1CCCCC1	0.89	1.0
Compound_554	CCCC=CCOC(=O)C	0.87	1.0
Compound_555	CCC=CCCOC(=O)C(CC)C	0.83	1.0
Compound_556	CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C\CCCCCCCC	0.33	0.0
Compound_557	OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O	0.06	0.0
Compound_558	NCC(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCN=C(N)N	0.06	0.0
Compound_559	OCCCCCCOC(=O)C=C	0.36	0.0
Compound_560	CCC(C(=O)O)(CO)CO	0.6	1.0
Compound_561	CN(C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)N(C)C)C	0.54	1.0
Compound_562	O=[Si]	0.81	1.0
Compound_563	NCCCC[C@@H](C(=O)O)N	0.08	0.0
Compound_564	OCC1OC2SC(=NCC)NC2C(C1O)O	0.15	0.0
Compound_565	CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C	0.01	0.0
Compound_566	OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3F)F	0.19	0.0
Compound_567	N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccccc1	0.03	0.0
Compound_568	OCCc1ccc(cc1)C(C)C	0.68	1.0
Compound_569	Cl[La](Cl)Cl	0.92	1.0
Compound_570	ON(=O)=O	0.61	1.0
Compound_571	OS(=O)(=O)O	0.4	0.0
Compound_572	Cl[Lu](Cl)Cl	0.92	1.0
Compound_573	ON(=O)=O	0.61	1.0
Compound_574	CC(OC(=O)/C=C\C(=O)OC(C)C)C	0.39	0.0
Compound_575	CCCCCOC(=O)/C=C\C(=O)OCCCCC	0.61	1.0
Compound_576	CC(COC(=O)/C=C\C(=O)O)O	0.55	1.0
Compound_577	ON(=O)=O	0.61	1.0
Compound_578	O[Si](=O)O	0.44	0.0
Compound_579	O	0.89	1.0
Compound_580	OC[C@H]1NC[C@H]([C@@H]1O)O	0.12	0.0
Compound_581	O[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@@H](Cc1ccccc1)N	0.06	0.0
Compound_582	CC1OB2OC(CN(C1)CC(O2)C)C	0.35	0.0
Compound_583	c1ccc(cc1)NC(=Nc1ccccc1)Nc1ccccc1	0.64	1.0
Compound_584	c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1	0.92	1.0
Compound_585	Clc1nc(nc(n1)Cl)Nc1ccccc1Cl	0.66	1.0
Compound_586	OCCN(Cc1ccccc1)Cc1ccccc1	0.15	0.0
Compound_587	OCCN(CC(CCCC)CC)CC(CCCC)CC	0.54	1.0
Compound_588	Nc1cccc(c1)NC(=O)C(=O)O	0.12	0.0
Compound_589	OC(=O)C(Oc1cccc(c1)Cl)C	0.82	1.0
Compound_590	CCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)O	0.51	1.0
Compound_591	Nc1cccc(c1)NC(=O)c1cccc(c1)N	0.66	1.0
Compound_592	Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N	0.95	1.0
Compound_593	O=C1C=CC(=Nc2ccc(c(c2)C)N)C=C1	0.72	1.0
Compound_594	COc1cccc(c1)Nc1ccccc1	0.83	1.0
Compound_595	Oc1cccc(c1)Nc1ccccc1	0.66	1.0
Compound_596	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl	0.74	1.0
Compound_597	N#CC(=CS(=O)(=O)c1ccccc1)Cl	0.6	1.0
Compound_598	O=C(c1cccc(c1)N(=O)=O)Nc1cccc(c1)N(=O)=O	0.74	1.0
Compound_599	O=NN1CN2CN(C1)CN(C2)N=O	0.44	0.0
Compound_600	C[n+]1cccc(c1)OC(=O)N(C)C	0.14	0.0
Compound_601	ClCC#CCOC(=O)Nc1cccc(c1)Cl	0.53	1.0
Compound_602	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	0.0	0.0
Compound_603	CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC	0.27	0.0
Compound_604	C=CCOc1nc(OCC=C)nc(n1)OCC=C	0.5	0.0
Compound_605	ClN=C1C=C(Cl)C(=O)C(=C1)Cl	0.63	1.0
Compound_606	O=CC(=Cc1ccccc1)C	0.85	1.0
Compound_607	COC(=O)Cc1ccccc1	0.85	1.0
Compound_608	CN(C(=O)Nc1ccccc1)C	0.83	1.0
Compound_609	O=C(C(=C)C)OC1CCCCC1	0.72	1.0
Compound_610	COC(Cc1ccccc1)OC	0.8	1.0
Compound_611	C1COC(O1)Cc1ccccc1	0.79	1.0
Compound_612	Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O	0.84	1.0
Compound_613	Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O	0.14	0.0
Compound_614	COc1cc(N=Nc2ccc(cc2)N(=O)=O)ccc1N	0.76	1.0
Compound_615	Oc1ccc(cc1)Cc1ccccc1	0.58	1.0
Compound_616	Nc1ccc(cc1)Nc1ccccc1	1.0	1.0
Compound_617	Brc1ccc(cc1)Oc1ccccc1	0.98	1.0
Compound_618	N#[N+]c1ccc(cc1)Nc1ccccc1	0.93	1.0
Compound_619	OS(=O)(=O)c1ccc(cc1)Nc1ccccc1	0.65	1.0
Compound_620	CC(c1ccc(cc1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C	0.91	1.0
Compound_621	Nc1ccc(cc1)Sc1ccc(cc1)N(=O)=O	0.8	1.0
Compound_622	C1=CC2=NC1=Cc1ccc([nH]1)C=C1C=CC(=N1)C=c1[nH]c(=C2)cc1	0.76	1.0
Compound_623	CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C	0.69	1.0
Compound_624	O=N(=O)c1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_625	COc1ccc(cc1)Nc1ccc(cc1)N	0.96	1.0
Compound_626	O=C(Oc1ccccc1)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Oc1ccccc1	0.44	0.0
Compound_627	CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC	0.6	1.0
Compound_628	O=C=Nc1ccc(cc1)Cc1ccc(cc1)N=C=O	0.65	1.0
Compound_629	COc1ccc(cc1)Nc1ccc(cc1)[N+]#N	0.95	1.0
Compound_630	COc1ccc(cc1)Nc1ccc(cc1)OC	0.97	1.0
Compound_631	CC(Nc1ccc(cc1)Nc1ccccc1)C	0.92	1.0
Compound_632	CC(Oc1ccc(cc1)Nc1ccccc1)C	0.98	1.0
Compound_633	Oc1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1	0.94	1.0
Compound_634	c1ccc(cc1)N=Nc1ccc(cc1)Nc1ccccc1	0.86	1.0
Compound_635	Clc1ccc(cc1)Cc1ccc(cc1)Cl	0.66	1.0
Compound_636	Nc1ccc(cc1)Cc1ccc(cc1)N	0.98	1.0
Compound_637	Nc1ccc(cc1)Oc1ccc(cc1)Cl	0.97	1.0
Compound_638	Nc1ccc(cc1)Oc1ccc(cc1)N	1.0	1.0
Compound_639	c1ccc(cc1)Cc1ccccc1	0.75	1.0
Compound_640	c1ccc(cc1)Cc1ccccn1	0.69	1.0
Compound_641	C1CCC(CC1)NC1CCCCC1	0.34	0.0
Compound_642	c1ccc(cc1)Oc1ccccc1	0.8	1.0
Compound_643	CCCCCC(=Cc1ccccc1)CO	0.65	1.0
Compound_644	CCCCCCC(=Cc1ccccc1)C=O	0.74	1.0
Compound_645	C1CCC(CC1)Nc1ccc(cc1)Nc1ccccc1	0.46	0.0
Compound_646	N#[N+]c1ccc(cc1C)N=Nc1ccccc1C	0.76	1.0
Compound_647	O1CC1COc1cccc(c1)OCC1OC1	0.65	1.0
Compound_648	CCCC(=O)Nc1ccc(cc1)O	0.33	0.0
Compound_649	O=C(Nc1ccc(cc1)Cl)CC(=O)C	0.83	1.0
Compound_650	O=C(Cc1ccccc1)Oc1ccc(cc1)C	0.72	1.0
Compound_651	CCC(Nc1ccc(cc1)NC(CC)C)C	0.32	0.0
Compound_652	CCOC(=O)Cc1ccccc1	0.88	1.0
Compound_653	OCCN(Cc1ccccc1)C	0.26	0.0
Compound_654	CCOC(=O)Nc1ccccc1	0.71	1.0
Compound_655	CC[N+](c1ccccc1)(CC)CC	0.66	1.0
Compound_656	OC(=O)CC(c1ccccc1)(C)C	0.7	1.0
Compound_657	OC(=O)Cn1c(C)ncc1N(=O)=O	0.28	0.0
Compound_658	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F	0.89	1.0
Compound_659	O[Si](=O)O	0.44	0.0
Compound_660	O[Cr](=O)(=O)O[Cr](=O)(=O)O	0.43	0.0
Compound_661	O[Mn](=O)(=O)=O	0.59	1.0
Compound_662	O[Si](O)(O)O	0.4	0.0
Compound_663	OS(=O)(=O)O	0.4	0.0
Compound_664	OP(=O)(O)O	0.41	0.0
Compound_665	O	0.89	1.0
Compound_666	OP(=O)(O)O	0.41	0.0
Compound_667	I[Pb]I	0.91	1.0
Compound_668	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_669	OS(=O)(=O)O	0.4	0.0
Compound_670	O[Te](=O)(=O)O	0.34	0.0
Compound_671	OS(=O)(=O)SSS(=O)(=O)O	0.54	1.0
Compound_672	OP(=O)(S)O	0.44	0.0
Compound_673	OP(=O)(O)O	0.41	0.0
Compound_674	OS(=O)(=O)O	0.4	0.0
Compound_675	O[Se](=O)O	0.47	0.0
Compound_676	OS(=O)(=O)O	0.4	0.0
Compound_677	OS(=O)(=O)O	0.4	0.0
Compound_678	OC(=O)C(COC(=O)C(=C)C)C	0.53	1.0
Compound_679	OCC(CO)(C)C	0.73	1.0
Compound_680	ON(=O)=O	0.61	1.0
Compound_681	O=N(=O)O[U](=O)(=O)ON(=O)=O	0.6	1.0
Compound_682	ON(=O)=O	0.61	1.0
Compound_683	CC(CC(CC(C)(C)C)(C)C)CC(C)(C)C	0.74	1.0
Compound_684	OS(=O)(=O)S	0.43	0.0
Compound_685	O[Se](=O)O	0.47	0.0
Compound_686	O[Te](=O)O	0.47	0.0
Compound_687	O[Se](=O)(=O)O	0.34	0.0
Compound_688	O[Si](=O)O	0.44	0.0
Compound_689	OS(=O)(=O)O	0.4	0.0
Compound_690	Cl[Ca]Cl	0.93	1.0
Compound_691	ON(=O)=O	0.61	1.0
Compound_692	O[As](=O)(O)O	0.4	0.0
Compound_693	O[As](=O)(O)O	0.4	0.0
Compound_694	O[As](=O)(O)O	0.4	0.0
Compound_695	O[As](=O)=O	0.69	1.0
Compound_696	I[Ca]I	0.91	1.0
Compound_697	OS(=O)(=O)O	0.4	0.0
Compound_698	O[Br](=O)=O	0.7	1.0
Compound_699	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_700	CCCCCCCC/C=C\CCCCCCCC(=O)O	0.43	0.0
Compound_701	OS(=O)(=O)S	0.43	0.0
Compound_702	OP(=O)(O)O	0.41	0.0
Compound_703	ON(=O)=O	0.61	1.0
Compound_704	OP(=O)(O)O	0.41	0.0
Compound_705	O[As](=O)(O)O	0.4	0.0
Compound_706	O[As](=O)(O)O	0.4	0.0
Compound_707	OCC[N]1(CCO)CC[O]=[Zr]2341(=[O]CC[N]4(CCO)CCO)(=[O]CC[N]3(CCO)CCO)=[O]CC[N]2(CCO)CCO	0.14	0.0
Compound_708	CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)\C)C)Cc1ccccc1	0.19	0.0
Compound_709	O=Cc1ccc(c(c1)F)C#N	0.75	1.0
Compound_710	NN=c1[nH]c(=NN)[nH]c(=NN)[nH]1	0.35	0.0
Compound_711	O=C1CN([C@@H](N1C)C(C)(C)C)C(=O)c1ccccc1	0.31	0.0
Compound_712	CC(=C)C(=O)OCC[N+](C)(C)C	0.22	0.0
Compound_713	CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)\C)C)Cc1ccccc1	0.12	0.0
Compound_714	OCCOCCOC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C	0.4	0.0
Compound_715	CCCCCCCCCCCC(=O)OCCCO	0.59	1.0
Compound_716	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O	0.38	0.0
Compound_717	CCCCNC1CCCCC1	0.24	0.0
Compound_718	CCC(N1C(=O)c2c(C1=O)cccc2)C	0.26	0.0
Compound_719	Cl[Cd]Cl	0.92	1.0
Compound_720	ON(=O)=O	0.61	1.0
Compound_721	CCC(=O)OCC(OC(=O)CC)C	0.46	0.0
Compound_722	OC(=O)c1cc(Nc2ccccc2)c(cc1Nc1ccccc1)C(=O)O	0.17	0.0
Compound_723	O=C1CCCCC1=C1CCCCC1	0.63	1.0
Compound_724	Fc1ccccc1N1CCNCC1	0.06	0.0
Compound_725	OCCc1ccc2c(n1)cccc2	0.43	0.0
Compound_726	COC(=O)c1ccc2c(c1)cc[nH]2	0.6	1.0
Compound_727	O=N(=O)c1ccc(c(c1)N(=O)=O)O	0.97	1.0
Compound_728	NCC(c1ccc(c(c1)OC)O)O	0.1	0.0
Compound_729	c1ccc(cc1)[SnH2]c1ccccc1	0.87	1.0
Compound_730	CCCCOC(=O)CCn1c(=O)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2	0.05	0.0
Compound_731	N#CCCOCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.17	0.0
Compound_732	O=Cc1ncc[nH]1	0.49	0.0
Compound_733	Cl[Hg][Hg]Cl	0.92	1.0
Compound_734	O[Se](=O)(=O)O	0.34	0.0
Compound_735	CC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)OC(=O)C	0.7	1.0
Compound_736	COc1ccccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O)S(=O)(=O)O	0.59	1.0
Compound_737	Oc1c(N=Nc2ccc(cc2)N(=O)=O)c(=O)n(c2c1cccc2)C	0.18	0.0
Compound_738	Cc1ccc2c(c1S(=O)(=O)O)sc(n2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.57	1.0
Compound_739	Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N	0.61	1.0
Compound_740	COc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)O)C	0.53	1.0
Compound_741	COc1cc(ccc1NC(=O)Nc1ccc(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O)N=Nc1cccc(c1)S(=O)(=O)O	0.55	1.0
Compound_742	OC(=O)c1cc(N=Nc2ccc3c(c2)cccc3S(=O)(=O)O)ccc1O	0.58	1.0
Compound_743	OC(=O)c1cc(N=Nc2ccc3c(c2)c(ccc3)S(=O)(=O)O)ccc1O	0.58	1.0
Compound_744	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O	0.96	1.0
Compound_745	Nc1ccc(c(c1)N)N=Nc1ccc(c2c1cccc2)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O	0.79	1.0
Compound_746	O=C1OC(=O)c2c1cc(cc2)c1ccc2c(c1)C(=O)OC2=O	0.58	1.0
Compound_747	O=CCC(CCOC(=O)C)C	0.76	1.0
Compound_748	COc1ccc(cc1N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O	0.44	0.0
Compound_749	O=C(c1ccccc1)Nc1cccc2c1C(=O)c1cccc3c1c2ns3	0.39	0.0
Compound_750	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCC1(C)CC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC(C1)(C)C	0.1	0.0
Compound_751	OS(=O)O	0.47	0.0
Compound_752	O[Mn](=O)(=O)=O	0.59	1.0
Compound_753	FC(=C(OC(C(C(=C(F)F)F)(F)F)(F)F)F)F	0.67	1.0
Compound_754	O[Zr]Cl	0.79	1.0
Compound_755	CCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_756	NC(C(=O)O)CCc1ccccc1	0.05	0.0
Compound_757	CC(c1ccc(cc1)C(C)(C)C)(C)C	0.98	1.0
Compound_758	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C	0.72	1.0
Compound_759	C=CS(=O)(=O)CCOCCNc1nc(Cl)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)C=C)S(=O)(=O)O	0.48	0.0
Compound_760	COc1cc(ccc1N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)O)N=Nc1ccc(cc1C(=O)O)N(=O)=O)N)c1ccc(c(c1)OC)N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O	0.79	1.0
Compound_761	CC(C12CCC(C=C1)(C(C2)(C)C(=O)C)C)C	0.74	1.0
Compound_762	Clc1cccc(c1)CCCc1ccccn1	0.7	1.0
Compound_763	CCON=C(C1=C(O)CC(CC1=O)C1CCCSC1)CCC	0.47	0.0
Compound_764	NCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C	0.03	0.0
Compound_765	CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)cc(c2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.26	0.0
Compound_766	CC/C(=C\C)/C(=O)OC	0.68	1.0
Compound_767	ClCC(C[N+](CC(C[N+](CC(CCl)O)(C)C)O)(C)C)O	0.22	0.0
Compound_768	CC(c1ccc(cc1)OCC1OC1)(c1ccc(cc1)OCC1OC1)C	0.84	1.0
Compound_769	O=C(OC(C)(C)C)N[C@@H](/C=C(/C(=O)O)\C)Cc1ccc(cc1)c1ccccc1	0.33	0.0
Compound_770	C[C@@H](C(=O)O)C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C	0.25	0.0
Compound_771	CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C1)(C)C	0.27	0.0
Compound_772	OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O	0.0	0.0
Compound_773	OP(=O)(O)O	0.41	0.0
Compound_774	OS(=O)(=O)O	0.4	0.0
Compound_775	ON(=O)=O	0.61	1.0
Compound_776	OS(=O)(=O)S	0.43	0.0
Compound_777	OS(=O)(=O)O	0.4	0.0
Compound_778	N[Hg]Cl	0.8	1.0
Compound_779	OS(=O)(=O)O	0.4	0.0
Compound_780	O[AsH](=O)O	0.47	0.0
Compound_781	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_782	OS(=O)(=O)S	0.43	0.0
Compound_783	OP(=O)(O)O	0.41	0.0
Compound_784	OP1(=O)OP(=O)(O)OP(=O)(O)OP(=O)(OP(=O)(OP(=O)(O1)O)O)O	0.38	0.0
Compound_785	CCCCCCCCCCCC(=O)O	0.65	1.0
Compound_786	CCCCCCCCNC(=O)C=C	0.35	0.0