pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.72	IUPAC digitized pKa	0	-1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
2.79999995231628	QSARToolbox	0	-1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
2.72000002861023	QSARToolbox	0	-1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
1.1	IUPAC digitized pKa	1	0	O=C(O)c1c[nH+]cc(C(=O)O)c1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
1.10000002384186	QSARToolbox	1	0	O=C(O)c1c[nH+]cc(C(=O)O)c1	O=C([O-])c1c[nH+]cc(C(=O)O)c1,O=C(O)c1cncc(C(=O)O)c1	mol6420	O=C(O)c1cncc(C(=O)O)c1
4.62	IUPAC digitized pKa	-1	-2	O=C([O-])c1cncc(C(=O)O)c1,O=C([O-])c1c[nH+]cc(C(=O)[O-])c1	O=C([O-])c1cncc(C(=O)[O-])c1	mol6420	O=C(O)c1cncc(C(=O)O)c1