Figure 6. Molecules used in the SAMPL6 pKa challenge.
Experimental UV-metric pKa measurements were performed for these 24 molecules and discernable macroscopic pKas are reported. Uncertainties are expressed as the standard error of the mean (SEM) of three independent measurements. We depicted neutral states of the molecules as sites of protonation were not determined by UV-metric methods. 2D structures were created with OpenEye OEDepict Toolkit [59]. Canonical isomeric SMILES of molecules in this figure and pKa values measured in replicate experiments can be found in Table SI 1 and Table SI 3, respectively.