The Pan-Canadian Chemical Library: Expanding Academic Chemistry for Chemical Space Exploration

Pan-Canadian Chemical Library: Cheap-and Drug-Like Enumerated Products, ZINC Building Blocks, and Reagent Definitions This Zenodo record contains the datasets underlying the of the Pan-Canadian Chemical Library (PCCL), a community-sourced, reaction-based virtual chemical library contributed by seven Canadian academic laboratories (Batey, Beauchemin, Le, Lundgren, Rousseaux, West, and Wood). Contents: Enumerated cheap-and-drug-like library: approximately 77 million compounds enumerated from ChemSpace in-stock building blocks priced at ≤$100 per 100 mg. Each compound is provided in SMILES format with its unique enumeration identifier, physicochemical descriptors (MW, HAC, cLogP, HBA, HBD, RotB, TPSA), Fsp³, QED, and the ChemSpace identifiers of its parent reagents. ZINC building-block sets for hit expansion: the full ZINC building-block pools collected for each reagent of every reaction, organised into one file per reagent. These are the reagent tables used by the PCCL hit-expansion workflow to retrieve analog reagents from the broader ~10¹⁷-compound chemical space accessible via the Rousseaux, Beauchemin, Lundgren, Batey, Wood, West, and Le reactions. Reagent-definition files: one text file per reagent position, containing the reagent-inclusion SMARTS, and the reagent-specific exclusion SMARTS applied during building-block curation.