pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.666	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
11.244	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.804	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.406	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.036	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.81	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.96	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.62	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.5	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
11.04	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.77	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.85	IUPAC digitized pKa	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.76	Datawarrior	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.8	OCHEM	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.78	OCHEM	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.8000001907349	QSARToolbox	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.6400003433228	QSARToolbox	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.7200002670288	QSARToolbox	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
10.777	AttenGpKa training set	0	-1	[NH3+]CCCCCC(=O)[O-]	NCCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.42	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.387	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.373	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.384	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.41	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.37	IUPAC digitized pKa	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.43	Organic Oxygen Acids and Nitrogen Bases	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.3699999	OCHEM	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.42999982833862	QSARToolbox	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.36999988555908	QSARToolbox	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
1.75	QSARToolbox	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O
4.4	AttenGpKa training set	1	0	[NH3+]CCCCCC(=O)O	[NH3+]CCCCCC(=O)[O-]	mol5278	NCCCCCC(=O)O