pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.35000038146973	QSARToolbox	0	-1	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.69999980926514	QSARToolbox	0	-1	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
9.435	AttenGpKa training set	0	-1	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.73999977111816	QSARToolbox	1	0	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.90000009536743	QSARToolbox	1	0	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.88000011444092	QSARToolbox	1	0	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
6.805	AttenGpKa training set	1	0	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.76999998092651	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.63000011444092	QSARToolbox	3	2	[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
2.7	AttenGpKa training set	3	2	[NH3+]CCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	[NH3+]CCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O	mol29447	NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O