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Table 1 Property space of the dataset, listing amino acid sequence, calculated physicochemical properties pKa, logD, molecular weight in g/mol and topological polar surface area TPSA in Å2, and numbers of conformers generated by conformer generators

From: Ensemble completeness in conformer sampling: the case of small macrocycles

cpd sequence pKa Molec. weight logD TPSA # conf
BEST
# conf
PMM
# conf
CONF
1 Leu-Ala-Phe-C6 7.44 444.61 2.36 99.32 198 187 167
2 (D)-Leu-Ala-Phe-C6 7.44 444.61 2.36 99.32 198 197 162
3 Leu-Ala-Phe(NMe)-C6 6.70 458.64 2.68 90.54 199 198 155
4 Leu-Ala-Phe-C6(NMe) 7.24 458.64 2.50 90.54 200 197 163
5 Leu(NMe)-Ala-Phe-C6 7.33 458.64 2.43 90.54 200 200 136
6 Leu-Ala(NMe)-Phe-C6 7.19 458.64 2.27 90.54 200 195 196
7 Leu-Ala-Phe-C2 6.39 388.50 1.89 99.33 200 60 181