pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.82	IUPAC digitized pKa	0	-1	N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	mol8535	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
5.96	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	mol8535	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
5.8	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]	N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-],[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	mol8535	N[C@@H](Cc1cnc[nH]1)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-]	mol8535	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O