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Addition of Atom/Bond Stereochemistry to the CAS Registry File

  • Paul E. BlowerJr.
  • Dwight H. Lillie
  • Alan H. Lipkus
  • Cheng Qian
Conference paper

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.

Keywords

Registry File Chemical Abstract Parity Descriptor Chemical Abstract Service Connection Table 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 1.
    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.CrossRefGoogle Scholar
  2. 2.
    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.Google Scholar
  3. 3.
    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.CrossRefGoogle Scholar
  4. 4.
    Chemical Abstracts Index Guide, Appendix IV, 1989, pp. 1801–1991.Google Scholar
  5. 5.
    Cahn, R.S.; Ingold, C.; Prelog, V. ‘Specification of Molecular Chirality’. Angew. Chem. Int. Ed. Engl. 1966, 5, 385–551.CrossRefGoogle Scholar
  6. 6.
    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.CrossRefGoogle Scholar
  7. 7.
    Wipke, W.T.; Dyott, T.M. ‘Stereochemically Unique Naming Algorithm’. J. Am. Chem. Soc. 1974, 96, 4834–4842.CrossRefGoogle Scholar
  8. 8.
    Chemical Abstracts Index Guide, Appendix IV, 1989, pp. 1841–1871.Google Scholar
  9. 9.
    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.Google Scholar
  10. 10.
    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.CrossRefGoogle Scholar
  11. 11.
    Brown, M.F.; Cook, B.R.; Sloan, T.E. ‘Stereochemical Notation in Co-ordination Chemistry. Mononuclear Complexes’. Inorg. Chem., 1975, 14, 1273 - 1278.CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1993

Authors and Affiliations

  • Paul E. BlowerJr.
    • 1
  • Dwight H. Lillie
    • 1
  • Alan H. Lipkus
    • 1
  • Cheng Qian
    • 1
  1. 1.Chemical Abstracts ServiceColumbusUSA

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