Figure 2. Structures of the 11 protein kinase inhibitor fragments used for the SAMPL6 log P Blind Prediction Challenge.

These compounds are a subset of the SAMPL6 pK_a Challenge compound set [8] which were found to be tractable potentiometric measurements with sufficient solubility and pK_a values far from pH titration limits. Chemical identi1ers of these molecules are available in Table S2 and experimental log P values are published [9]. Molecular structures in the 1gure were generated using OEDepict Toolkit [53].