Schrödinger has made available the set of 239 molecules used for Absolute Solvation Free Energy calculations from the following publication:

Shivakumar, D.; Williams, J.; Wu, Y.; Damm, W.; Shelley, J.; Sherman, W., "Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field," J. Chem. Theory Comput., 2010, 6, 1509–1519

Note: The downloaded file contains the set of 239 molecules in Maestro, SMILES and SMARTS format along with the experimental and calculated absolute solvation free energies.

[Download]