Addition of Atom/Bond Stereochemistry to the CAS Registry File

Abstract

CAS registers stereoisomers using text descriptors derived from the corresponding chem. names. This system works well for the unique registration of stereoisomers but it is difficult to relate the text descriptor to the atoms and bonds of the connection table. This limits its usefulness for substructure search or display of stereochem. in the structure diagram. CAS is currently prepg. to augment the Registry connection table with atom/bond specific stereodescriptors. This paper focuses on 2 aspects of this work, i.e., the representation of stereochem. and techniques for converting the Registry structure file to the stereo-augmented format. [on SciFinder (R)]