for PAINS and toxicophore substructures (as provided by the vendor). Furthermore, we obtained the compounds with a pChEMBL value of 5 or more and a standard relation annotation "=" that have been tested against human dopamine receptor D2 (DRD2) from ChEMBL v33 in order to benchmark SCINS against Ward's clustering in grouping together compounds of similar bioactivity. The averaged pChEMBL value was used for compounds with multiple values. This resulted in a set of 5,699 compounds.