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    • Ambiguous name warnings in Name-To-Structure

    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 3 min
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  • Name-to-Structure in ChemDraw version 12 now indicates ambiguity in chemical structures.

    ChemDraw adds a warning message, "This name appears to be ambiguous" whenever you use an ambiguous name in Name-to-Structure. For example:

    • Entering "chlorophenol" is ambiguous; it could mean any of three different structures.
    • ChemDraw issues a warning and resolves the ambiguity by rendering 2-chlorophenol.
    • Entering "3-chlorophenol" is unambiguous; ChemDraw issues no warning.
    • Entering "para chlorophenol" is also unambiguous; ChemDraw issues no warning.
    • Entering "3-chloro bromophenol" is ambiguous for the bromo substituent even though the chloro substituent is unambiguous.
    • Entering "2-chloro 4 bromophenol" is unambiguous on all substituents and hence ChemDraw issues no warning.
    • ChemDraw corrects unambiguous but non-standard names, via Struct-To-Name, for example correcting "2-chloro 4 bromophenol" to be "4-bromo-2-chlorophenol"; rearranging the substituents alphabetically, and standardizing the spacing and hyphenation per IUPAC recommendations.

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