We employ a subset of 50,000 unique molecules from the ChEMBL database constructed to cover a large part of the drug-relevant chemical space. The subset is limited to neutral closed shell molecules with a maximum number of 24 rotatable bonds (median = 6.0, mean = 6.3) and 10 to 30 heavy atoms (median = 24.0, mean = 23.7). Using our recently introduced QM-based workflow, we detect nucleophilic and electrophilic atomic sites for each molecule and compute their corresponding methyl cation affinities (MCAs) and methyl anion affinities (MAAs) according to Eqs. 2 and 3. The only change to the original QM-based workflow is that for all reactants and products, we embed 20 conformers using RDKit 23 instead of min(1 + 3