All reactions were atom-mapped and classified using the commercially available Filbert and HazELNut packages (v. 3.1.8) provided by NextMove software. These were subsequently processed using RDKit and RDChiral for template extraction, in conjunction with a custom reaction class developed by the authors to facilitate reaction processing. The reactions are parsed as reaction SMILES, along with the ID linking back to the data source, and classification code or textual classification obtained from the NameRxn software. The reaction SMILES are of the form: