pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.87	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.006	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.74	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.615	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.494	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.378	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.586	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.225	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.866	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.548	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.256	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.75	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.51	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.0	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.86	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.916	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.614	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.326	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.57	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.57	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.3	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.04	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.78	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.48	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.01	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.77	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.41	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.9	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
10.29	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.89	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.51	IUPAC digitized pKa	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.64000034332275	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.77999973297119	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.67000007629395	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
12.0200004577637	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.72000026702881	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.52000045776367	QSARToolbox	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
9.72	AttenGpKa training set	0	-1	C[C@H]([NH3+])C(=O)[O-]	C[C@H](N)C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.345	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.35	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.34	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.332	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.327	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.324	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.322	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.426	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.383	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.348	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.33	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.4	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.27	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.29	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.19	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.24	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.43	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.39	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.37	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.36	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.47	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.44	IUPAC digitized pKa	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.35999989509583	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.39000010490417	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.48000001907349	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.33999991416931	QSARToolbox	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O
2.61	AttenGpKa training set	1	0	C[C@H]([NH3+])C(=O)O	C[C@H]([NH3+])C(=O)[O-]	mol749	C[C@H](N)C(=O)O