pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.629	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
3.61	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
3.68	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
4.05	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
3.95	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
3.92	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
3.87	IUPAC digitized pKa	0	-1	C=C(CC(=O)O)C(=O)O	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	mol9313	C=C(CC(=O)O)C(=O)O
4.998	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.08	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.14	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.4	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.54	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.73	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.82	IUPAC digitized pKa	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.84999990463257	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.44999980926514	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.5	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.95000004768372	QSARToolbox	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
5.505	AttenGpKa training set	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O
3.875	AttenGpKa training set	-1	-2	C=C(CC(=O)O)C(=O)[O-],C=C(CC(=O)[O-])C(=O)O	C=C(CC(=O)[O-])C(=O)[O-]	mol9313	C=C(CC(=O)O)C(=O)O