folder, which contains a script for end-users to perform SMILES-based searches of the database and extract descriptor data from the Excel file; and (ii) the database generation folder, which includes scripts and files for developers to further extend the existing data points, including scripts to filter Reaxys query search, generate substituted heteroaryls, perform high-throughput calculations, analyse the results, and extract descriptors. Additionally, a copy of the code, an Excel file, and the Cartesian coordinates of all optimized geometries (provided as XYZ files) are available on FigShare. Finally, we provide a simple website (hard.pengliugroup.com) to search for the descriptors by SMILES strings or via a graphical interface.