pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.93	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-]	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-]	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
2.95	IUPAC digitized pKa	1	0	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-]	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-]	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
1.93	IUPAC digitized pKa	2	1	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-]	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
1.92999994754791	QSARToolbox	2	1	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O,[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-]	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
8.72	IUPAC digitized pKa	-1	-2	[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-],N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-]	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]	mol5397	N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O