pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.8	Datawarrior	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.8	Datawarrior	1	0	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
5.6	Datawarrior	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
5.59999990463257	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-],[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.25	Datawarrior	3	2	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	mol15396	N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O