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Chemical structural description of Sitaxentan and Sulfisoxazole. (a) The 166-bit molecular access system (MACCS) molecular fingerprints, where the different values are indicated in yellow; (b) The undirected graphs with atoms as nodes and bonds as edges; (c) The molecular structures of Sitaxentan and Sulfisoxazole, where the cyan regions are their common molecular fragment identified by CNN training; (d) Other chemical properties.
