pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.16	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.1	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.24	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.09	IUPAC digitized pKa	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
2.16000008583069	QSARToolbox	0	-1	O=C(O)c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)O)[nH+]1	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.76	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.68	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.67	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.53	IUPAC digitized pKa	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1
4.76000022888184	QSARToolbox	-1	-2	O=C([O-])c1cccc(C(=O)O)n1,O=C([O-])c1cccc(C(=O)[O-])[nH+]1	O=C([O-])c1cccc(C(=O)[O-])n1	mol6418	O=C(O)c1cccc(C(=O)O)n1