pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.95	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.87	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.8	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.74	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.7	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
11.06	IUPAC digitized pKa	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.79	Datawarrior	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.8000001907349	QSARToolbox	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.6999998092651	QSARToolbox	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.8199996948242	QSARToolbox	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O
10.205	AttenGpKa training set	0	-1	CC(=O)C(C)C(C)=O	CC(=O)[C-](C)C(C)=O	mol9576	CC(=O)C(C)C(C)=O