... representation formatsare SMILES strings (Simplified Molecular InputLine Entry System (Weininger, 1988)) and In- ChIs2. For example, a SMILES string such asCC(OH)CCC unambiguously describes a chain offive ... Proceedingsof the Sixth International Workshop on ConstraintModelling and Reformulation (ModRef’07), Provi-dence, Rhode Island, USA.David Weininger, Arthur Weininger, and Joseph L.Weininger. ... structural information necessary to fullyspecify one compound, even though except for this, their names are built according to system- atic naming rules. Pentanol, for instance, is miss-ing the...