pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.53	IUPAC digitized pKa	1	0	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	NC(=O)[C@@H](N)Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1
7.64	Datawarrior	1	0	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	NC(=O)[C@@H](N)Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1
7.6399999	OCHEM	1	0	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	NC(=O)[C@@H](N)Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1
5.78	Datawarrior	2	1	NC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH+]1	NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1,NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1	mol8543	NC(=O)C(N)Cc1c[nH]cn1