pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.67	Datawarrior	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
7.82	Datawarrior	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
7.8200002	OCHEM	0	-1	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
5.8	Datawarrior	1	0	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
6.23000001907349	QSARToolbox	1	0	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-],N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
2.4	Datawarrior	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
2.4000001	OCHEM	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
2.40000009536743	QSARToolbox	2	1	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)O	[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)[O-]	mol14300	NC(Cc1c[nH]cn1)C(=O)NCC(=O)O