pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.17	IUPAC digitized pKa	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.23	IUPAC digitized pKa	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.23000001907349	QSARToolbox	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.15000009536743	QSARToolbox	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
2.17000007629395	QSARToolbox	0	-1	O=C(O)c1ccnc(C(=O)O)c1,O=C(O)c1cc[nH+]c(C(=O)[O-])c1	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
5.17	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
4.79	IUPAC digitized pKa	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
5.09000015258789	QSARToolbox	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1
4.78999996185303	QSARToolbox	-1	-2	O=C([O-])c1cc[nH+]c(C(=O)[O-])c1,O=C(O)c1ccnc(C(=O)[O-])c1,O=C([O-])c1ccnc(C(=O)O)c1	O=C([O-])c1ccnc(C(=O)[O-])c1	mol6417	O=C(O)c1ccnc(C(=O)O)c1