pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.06	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.03999996185303	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
8.04	AttenGpKa training set	0	-1	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
4.59999990463257	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
3.14000010490417	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	mol5477	NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O