Index SMILES Probability Label Compound_1 OS(=O)(=O)NC1CCCCC1 0.04 0.0 Compound_2 ON=C1CCCCC1 0.53 1.0 Compound_3 O=C1CCCO1 0.93 1.0 Compound_4 N#Cc1ccncc1 0.96 1.0 Compound_5 N#Cc1ccccn1 0.98 1.0 Compound_6 c1ccc2c(c1)Sc1c(O2)cccc1 0.9 1.0 Compound_7 c1ccc(cc1)Oc1ccccc1 0.99 1.0 Compound_8 Brc1ccc(cc1)Oc1ccccc1 1.0 1.0 Compound_9 NNc1ccccc1 0.96 1.0 Compound_10 OCc1ccccc1 0.07 0.0