Addition of Atom/Bond Stereochemistry to the CAS Registry File
CAS registers stereoisomers using text descriptors derived from the corresponding chemical 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 stereochemistry in the structure diagram. CAS is currently preparing to augment the Registry connection table with atom/bond specific stereodescriptors. This paper focuses on two aspects of this work: the representation of stereochemistry and techniques for converting the Registry structure file to the stereo-augmented format.
KeywordsRegistry File Chemical Abstract Parity Descriptor Chemical Abstract Service Connection Table
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