pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.18	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.24	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.34	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.15	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.02	IUPAC digitized pKa	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.31	OCHEM	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.08	OCHEM	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
8.89000034332275	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.47999954223633	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
8.94999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.22999954223633	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.21000003814697	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.09000015258789	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.05000019073486	QSARToolbox	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
9.355	AttenGpKa training set	0	-1	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	N[C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.58	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.01	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.16	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.02	IUPAC digitized pKa	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.2	OCHEM	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
4.32000017166138	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
1.91999995708466	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
4.38000011444092	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.26999998092651	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
3.71000003814697	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
3.8199999332428	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
1.83000004291534	QSARToolbox	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O
2.225	AttenGpKa training set	1	0	[NH3+][C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]	mol5427	N[C@@H](Cc1ccccc1)C(=O)O