pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.93	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.95	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.1	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.02	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.94	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.86	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.09	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.03	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.97	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.91	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.76	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.78	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.84	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.88	IUPAC digitized pKa	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.85	Datawarrior	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.8500004	OCHEM	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.93000030517578	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.0	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.69036960601807	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.89999961853027	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.85999965667725	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.94999980926514	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.81999969482422	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
10.1000003814697	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.01000022888184	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.92000007629395	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.72999954223633	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.02000045776367	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.80000019073486	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
9.80000019073486	QSARToolbox	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O
8.9575	AttenGpKa training set	0	-1	CC(=O)CC(C)=O	[CH2-]C(=O)CC(C)=O,CC(=O)[CH-]C(C)=O	mol5558	CC(=O)CC(C)=O