pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.82	IUPAC digitized pKa	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
1.86	IUPAC digitized pKa	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.15	IUPAC digitized pKa	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.04	OCHEM	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.355	OCHEM	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.0699999332428	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.04999995231628	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.03999996185303	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.40000009536743	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.70000004768372	QSARToolbox	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
2.07	AttenGpKa training set	0	-1	CCCC(CCC)(C(=O)O)C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)O	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.15	IUPAC digitized pKa	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.18	IUPAC digitized pKa	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.34	IUPAC digitized pKa	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.51000022888184	QSARToolbox	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O
7.51	AttenGpKa training set	-1	-2	CCCC(CCC)(C(=O)[O-])C(=O)O	CCCC(CCC)(C(=O)[O-])C(=O)[O-]	mol10931	CCCC(CCC)(C(=O)O)C(=O)O