pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.001	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.831	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.525	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.238	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.963	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.84	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.26	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.39	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.25	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
11.05	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.582	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.295	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.029	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.78	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.333	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.016	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.694	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.06	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.44	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.16	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.8	IUPAC digitized pKa	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.22	Datawarrior	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.23	OCHEM	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.2	OCHEM	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.24	OCHEM	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.3999996185303	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.84000015258789	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.1899995803833	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.3599996566772	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.2399997711182	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.1000003814697	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.78999996185303	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.5100002288818	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
9.96000003814697	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.210000038147	QSARToolbox	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
10.33	AttenGpKa training set	0	-1	[NH3+]CCC(=O)[O-]	NCCC(=O)[O-]	mol189	NCCC(=O)O
3.656	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.627	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.583	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.551	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.524	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.517	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.52	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.57	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.54	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.65	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.53	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.68	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.66	IUPAC digitized pKa	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.59	Datawarrior	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.55	OCHEM	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.5899999	OCHEM	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.58	OCHEM	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.88000011444092	QSARToolbox	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.54999995231628	QSARToolbox	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.59999990463257	QSARToolbox	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.51999998092651	QSARToolbox	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.55999994277954	QSARToolbox	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.70000004768372	QSARToolbox	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.94000005722046	QSARToolbox	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.53999996185303	QSARToolbox	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O
3.50999999046326	QSARToolbox	1	0	[NH3+]CCC(=O)O	[NH3+]CCC(=O)[O-]	mol189	NCCC(=O)O