Abstract
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.
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References
Dittmar, P.G.; Stobaugh, R.E.; Watson. C. E. ‘The Chemical Abstracts Service Chemical Registry System. I. General Design’. J. Chem. Inf. Comput. Sci., 1976, 16, 111–121.
Blackwood, J.E.; Elliot, P.M.; Stobaugh, R.E.; Watson. C. E. ‘The Chemical Abstracts Service Chemical Registry System. III. Stereochemistry’. J. Chem. Inf. Comput. Sci. 1977, 27, 3–8.
Blackwood, J.E.; Giles, P.M. Jr. ‘Chemical Abstracts Stereochemical Nomenclature of Organic Substances in the Ninth Collective Period (1972–1976)’. J. Chem. Inf. Comput. Sci. 1975, 15, 67–72.
Chemical Abstracts Index Guide, Appendix IV, 1989, pp. 1801–1991.
Cahn, R.S.; Ingold, C.; Prelog, V. ‘Specification of Molecular Chirality’. Angew. Chem. Int. Ed. Engl. 1966, 5, 385–551.
Petrarca, A.E.; Lynch, M.F.; Rush, J.E. ‘A Method for Generating Unique Computer Structural Representations of Stereoisomers’. J. Chem. Doc. 1967, 7, 154–165.
Wipke, W.T.; Dyott, T.M. ‘Stereochemically Unique Naming Algorithm’. J. Am. Chem. Soc. 1974, 96, 4834–4842.
Chemical Abstracts Index Guide, Appendix IV, 1989, pp. 1841–1871.
Detailed restrictions on the use of the various types of relative descriptors are given in Chemical Abstracts Index Guide, Appendix IV, 1989, pp. 1811–1831.
Vander Stouw, G.G.; Elliott, P.M.; Isenberg, A.C. ‘Automated Conversion of Chemical Substance Names to Atom-bond Connection Tables’ J. Chem. Doc., 1974,14, 185–93.
Brown, M.F.; Cook, B.R.; Sloan, T.E. ‘Stereochemical Notation in Co-ordination Chemistry. Mononuclear Complexes’. Inorg. Chem., 1975, 14, 1273 - 1278.
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© 1993 Springer-Verlag Berlin Heidelberg
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Blower, P.E., Lillie, D.H., Lipkus, A.H., Qian, C. (1993). Addition of Atom/Bond Stereochemistry to the CAS Registry File. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_11
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DOI: https://doi.org/10.1007/978-3-642-78027-1_11
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-78029-5
Online ISBN: 978-3-642-78027-1
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