pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.19	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.14	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
2.91	IUPAC digitized pKa	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.34	Datawarrior	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.41	Datawarrior	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.3399999	OCHEM	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.4	OCHEM	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.41000008583069	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.36999988555908	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.39000010490417	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.19000005722046	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.20000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
3.45000004768372	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
0.769999980926514	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
1.46000003814697	QSARToolbox	0	-1	O=C(O)[C@H](O)c1ccccc1	O=C([O-])[C@H](O)c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
16.39	IUPAC digitized pKa	-1	-2	O=C([O-])[C@H](O)c1ccccc1	O=C([O-])[C@H]([O-])c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1
16.4	OCHEM	-1	-2	O=C([O-])[C@H](O)c1ccccc1	O=C([O-])[C@H]([O-])c1ccccc1	mol10400	O=C(O)C(O)c1ccccc1