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. Author manuscript; available in PMC: 2019 Oct 1.
Published in final edited form as: J Comput Aided Mol Des. 2018 Aug 6;32(10):1203–1216. doi: 10.1007/s10822-018-0138-6

Fig. 1.

Fig. 1

Chemical structures of the SAMPL6 data set. SM20 is the only compound that contains a single titratable proton; all other compounds contain multiple titratable protons and, in some cases, tautomers.