Abstract
A new method for modeling the processes involved in the transformation of the ring of heterocyclic systems by means of recyclization graphs, the vertexes and ribs of which correspond only to the atoms and skeletal bonds that enter into the starting or final heteroring, is proposed. An analysis of the structures of such graphs and the use of various types of labels for the ribs and vertexes make it possible for the first time to construct a convenient and flexible hierarchy of recyclizations from the principle of the structural similarity in their recyclization graphs. The effectiveness of the approach is illustrated by examples of the classification of known interconversions of azoles and azines and by the prediction of new recyclizations.
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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 6, pp. 808–828, June, 1992.
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Babaev, E.V., Zefirov, N.S. Molecular design of heterocycles. I. Recyclization graphs and structural hierarchy of the transformations of heterocycles. Chem Heterocycl Compd 28, 671–689 (1992). https://doi.org/10.1007/BF00529337
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DOI: https://doi.org/10.1007/BF00529337