Index SMILES Probability Label Compound_1 Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C 0.19 0.0 Compound_2 Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C 0.02 0.0 Compound_3 ONC(=O)C=CC(=CC(C(=O)c1ccc(cc1)N(C)C)C)C 0.75 1.0 Compound_4 ONC(=O)/C=C/C(=C/[C@H](C(=O)c1ccc(cc1)N(C)C)C)/C 0.55 1.0