We collated small molecule solubility data from an array of databases and literature. Some of these sources merely provided molecular names, lacking SMILES notation. We sourced the molecular SMILES and molecular weights from PubChem, DrugBank, https://www.wikiarabic.org/, and https://www.sigmaaldrich.com/US/en. In terms of data selection, Canonical SMILES was preferred over Isomeric SMILES in instances where both were available in different forms.