pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.413	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
10.064	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.719	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.405	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.124	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.68	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.75	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.61	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.46	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.15	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.736	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.65	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.62	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.59	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.44	IUPAC digitized pKa	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.74	OCHEM	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
11.6800003051758	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
11.6999998092651	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.61999988555908	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.71000003814697	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.69999980926514	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.22000026702881	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.59000015258789	QSARToolbox	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
9.67	AttenGpKa training set	0	-1	CC(C)[C@H]([NH3+])C(=O)[O-]	CC(C)[C@H](N)C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.32	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.297	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.286	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.292	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.31	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.26	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.17	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.24	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.35	IUPAC digitized pKa	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.29	OCHEM	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.28999996185303	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.3199999332428	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.38000011444092	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O
2.29999995231628	QSARToolbox	1	0	CC(C)[C@H]([NH3+])C(=O)O	CC(C)[C@H]([NH3+])C(=O)[O-]	mol754	CC(C)[C@H](N)C(=O)O