pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.997	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.93	IUPAC digitized pKa	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.99	Datawarrior	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
4.0	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.89	OCHEM	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.91	OCHEM	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.9635	OCHEM	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.9300000667572	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.98000001907349	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.99699997901917	QSARToolbox	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1
3.925	AttenGpKa training set	0	-1	O=C(O)c1ccc(I)cc1	O=C([O-])c1ccc(I)cc1	mol5617	O=C(O)c1ccc(I)cc1