pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.4	Baltruschat ChEMBL	1	0	COc1ccc(CNC(=O)N2[C@H](C)C[NH+](CCC(C)C)c3cnccc3[C@@H]2C)cc1,COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3c[nH+]ccc3[C@@H]2C)cc1	COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3cnccc3[C@@H]2C)cc1	mol18540	COc1ccc(CNC(=O)N2[C@H](C)CN(CCC(C)C)c3cnccc3[C@@H]2C)cc1