pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.1	Datawarrior	1	0	NNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	NNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	mol15101	NNC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1
6.0999999	OCHEM	1	0	NNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	NNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1	mol15101	NNC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1
2.5	Datawarrior	2	1	[NH3+]NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	NNC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	mol15101	NNC(=O)C(Cc1c[nH]cn1)NC(=O)OCc1ccccc1