pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.766	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.75	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.4	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.94	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.91	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.71	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.66	IUPAC digitized pKa	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.78	Datawarrior	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
9.76	OCHEM	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.76	OCHEM	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.7700004577637	QSARToolbox	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.9399995803833	QSARToolbox	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
10.77	AttenGpKa training set	0	-1	[NH3+]CCCCC(=O)[O-]	NCCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.27	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.15	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.02	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.26	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.25	IUPAC digitized pKa	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.2	OCHEM	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.2600002	OCHEM	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.235	OCHEM	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.19999980926514	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.26999998092651	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
1.69000005722046	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
1.76600003242493	QSARToolbox	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O
4.28	AttenGpKa training set	1	0	[NH3+]CCCCC(=O)O	[NH3+]CCCCC(=O)[O-]	mol5299	NCCCCC(=O)O