Index	SMILES	Probability	Label
Compound_1	C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2	0.1	0.0
Compound_2	OB(O[Hg]c1ccccc1)O	0.94	1.0
Compound_3	OB(O)O	0.77	1.0
Compound_4	CC(C[C@@H](B(O)O)NC(=O)[C@@H](NC(=O)c1cnccn1)Cc1ccccc1)C	0.1	0.0
Compound_5	[O-][Se](=O)[O-]	0.94	1.0
Compound_6	[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]	0.9	1.0
Compound_7	O[NH3+]	0.71	1.0
Compound_8	[O-]N(=O)=O	0.92	1.0
Compound_9	[O-]N(=O)=O	0.92	1.0
Compound_10	[O-]N(=O)=O	0.92	1.0
Compound_11	[O-]N(=O)=O	0.92	1.0
Compound_12	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_13	SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O	0.02	0.0
Compound_14	[Cl-]	0.91	1.0
Compound_15	[Cl-]	0.91	1.0
Compound_16	[C-]#N	0.07	0.0
Compound_17	[C-]#N	0.07	0.0
Compound_18	Cl[C@H]1[C@H]2O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl	0.13	0.0