pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.13	IUPAC digitized pKa	0	-1	[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
9.85	IUPAC digitized pKa	0	-1	[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.02	Datawarrior	0	-1	[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.46	OCHEM	0	-1	[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.03	OCHEM	0	-1	[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
10.0	OCHEM	0	-1	[NH3+]C1(C(=O)[O-])CCCCC1	NC1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.41	IUPAC digitized pKa	1	0	[NH3+]C1(C(=O)O)CCCCC1	[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.27	IUPAC digitized pKa	1	0	[NH3+]C1(C(=O)O)CCCCC1	[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.66	Datawarrior	1	0	[NH3+]C1(C(=O)O)CCCCC1	[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.65	OCHEM	1	0	[NH3+]C1(C(=O)O)CCCCC1	[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.6600001	OCHEM	1	0	[NH3+]C1(C(=O)O)CCCCC1	[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
3.97000002861023	QSARToolbox	1	0	[NH3+]C1(C(=O)O)CCCCC1	[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.66000008583069	QSARToolbox	1	0	[NH3+]C1(C(=O)O)CCCCC1	[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
1.29999995231628	QSARToolbox	1	0	[NH3+]C1(C(=O)O)CCCCC1	[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1
2.62	AttenGpKa training set	1	0	[NH3+]C1(C(=O)O)CCCCC1	[NH3+]C1(C(=O)[O-])CCCCC1	mol2336	NC1(C(=O)O)CCCCC1