pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.79	Baltruschat ChEMBL	1	0	Cc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=[OH+])cc1,Cc1ccc(NC(=O)[C@@H]2CN(C)C(=[OH+])C2=O)cc1,Cc1ccc(NC(=[OH+])[C@@H]2CN(C)C(=O)C2=O)cc1	Cc1ccc(NC(=O)[C@@H]2CN(C)C(=O)C2=O)cc1	mol17002	Cc1ccc(NC(=O)C2CN(C)C(=O)C2=O)cc1