pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.4	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.24	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.36999988555908	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.22000026702881	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
8.21	AttenGpKa training set	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
2.98	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
3.00999999046326	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.35	IUPAC digitized pKa	-1	-2	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
10.3100004196167	QSARToolbox	-1	-2	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
9.98	AttenGpKa training set	-1	-2	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]	mol5483	NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O