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	0.14	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