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Identification of discrepant data in aggregated databases is a key step in data curation and remediation. We have applied the ALATIS approach, which is based on the international chemical shift identifier (InChI) model, to the full PubChem Compound database to generate unique and reproducible compound and atom identifiers for all entries for which three-dimensional structures were available. This exercise also served to identify entries with discrepancies between structures and chemicaldoi:10.1038/sdata.2019.23 pmid:30778259 pmcid:PMC6380220 fatcat:3gysuhgzsbbwdlq2jp6s3nlb3y