pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.3	IUPAC digitized pKa	0	-1	O=C(O)C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)O)CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
3.00999999046326	QSARToolbox	0	-1	O=C(O)C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)O)CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
3.155	AttenGpKa training set	0	-1	O=C(O)C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)O)CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
3.75	IUPAC digitized pKa	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.08	IUPAC digitized pKa	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
6.2	IUPAC digitized pKa	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
4.05	OCHEM	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.9	OCHEM	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.34000015258789	QSARToolbox	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1
5.77	AttenGpKa training set	-1	-2	O=C([O-])C1=C(C(=O)O)CCCC1	O=C([O-])C1=C(C(=O)[O-])CCCC1	mol10441	O=C(O)C1=C(C(=O)O)CCCC1