Index SMILES Probability Label Compound_1 O=C=Nc1ccc(cc1)Cl 0.36 0.0 Compound_2 Nc1ccc(cc1)N(=O)=O 0.96 1.0 Compound_3 Cl[Hg]c1ccc(cc1)C(=O)O 0.97 1.0