EXHAUSTIVE GENERATION OF ORGANIC ISOMERS .4. ACYCLIC STEREOISOMERS WITH ONE OR MORE CHIRAL CARBON-ATOMS

A stereochemical computer assisted molecular generation and counting system, S-CAMGEC, based on graph theory has been created for the exhaustive and nonredundant generation of (R) and (S) carbon stereoisomers of acyclic compounds, which may contain heteroatoms of different valences and multiple bonds. The program takes constitutional N-tuples, searches and labels chiral centers, searches for symmetry, assigns priorities according to Cahn, Ingold, and Prelog rules, and generates stereoisomers in excellent agreement with results coming from reported enumeration procedures. For that a new molecular code was created which defines each stereoisomer in a single and unique way shown through several examples.