pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.96	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.58	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.205	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
9.872	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
9.561	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.02	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.25	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.1	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.08	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.22	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.24	IUPAC digitized pKa	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.15	Datawarrior	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.2	OCHEM	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
9.5600004196167	QSARToolbox	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.210000038147	QSARToolbox	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
10.21	AttenGpKa training set	0	-1	CC(C)([NH3+])C(=O)[O-]	CC(C)(N)C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.419	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.38	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.357	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.351	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.356	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.35	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.48	IUPAC digitized pKa	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.39	Datawarrior	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.36	OCHEM	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.3900001	OCHEM	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.3685	OCHEM	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.35999989509583	QSARToolbox	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O
2.48000001907349	QSARToolbox	1	0	CC(C)([NH3+])C(=O)O	CC(C)([NH3+])C(=O)[O-]	mol5279	CC(C)(N)C(=O)O