pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.2	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
8.24	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
8.14000034332275	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
6.79	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
6.77	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
6.76999998092651	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-],NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
2.66	IUPAC digitized pKa	2	1	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
2.60999989509583	QSARToolbox	2	1	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	mol5399	NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O