pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.17	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.32	IUPAC digitized pKa	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.15999984741211	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.63000011444092	QSARToolbox	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
8.28	AttenGpKa training set	0	-1	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.12	IUPAC digitized pKa	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
3.11999988555908	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
2.9300000667572	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
4.13000011444092	QSARToolbox	1	0	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5436	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O