The inferred transformations were applied to known substrates, and reaction product molecules were inferred with given canonical SMILES strings. By comparing these predicted reaction products with existing molecules in KEGG and Reaxys datasets, it is shown that 7,827 molecules were not found in either. We know that the molecule datasets that we compiled from KEGG and Reaxys are not comprehensive in the coverage of all known molecular space. Some of these molecules could be found in other knowledge bases, such as