Index SMILES Probability Label Compound_1 Cl[C@@H]1[C@@]2(C)C(Cl)(Cl)[C@@]3([C@@]4([C@@]2([C@@]1(Cl)C(Cl)(Cl)[C@@]4([C@H]3Cl)Cl)Cl)Cl)Cl 0.98 1.0