The molecular structures in the original dataset were provided as two large ChemDraw files. To automatically extract SMILES strings, the ChemDraw files were first converted to structure-sata files (.sdf), which could then be converted into a pandas dataframe by RDKit's Chem.PandasTools module. However, the labels corresponding to each structure could not be maintained during the conversion. As a result, structures were manually cross-referenced to the ChemDraw files and against the literature. Through this process, we found many identical structures with different labels, and different structures with the same labels.