pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.4	IUPAC digitized pKa	0	-1	Oc1ncc2[nH]c(O)nc2n1	[O-]c1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)ncc2[nH]1,Oc1ncc2[n-]c(O)nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
7.45	IUPAC digitized pKa	0	-1	Oc1ncc2[nH]c(O)nc2n1	[O-]c1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)ncc2[nH]1,Oc1ncc2[n-]c(O)nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
7.44999980926514	QSARToolbox	0	-1	Oc1ncc2[nH]c(O)nc2n1	[O-]c1ncc2[nH]c(O)nc2n1,[O-]c1nc2nc(O)ncc2[nH]1,Oc1ncc2[n-]c(O)nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
0.5	IUPAC digitized pKa	1	0	Oc1ncc2[nH]c(O)[nH+]c2n1,Oc1nc2[nH+]c(O)ncc2[nH]1,Oc1nc2nc(O)[nH+]cc2[nH]1	Oc1ncc2[nH]c(O)nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
12.3	IUPAC digitized pKa	-2	-3	[O-]c1nc2nc(O)ncc2[n-]1,[O-]c1ncc2[n-]c(O)nc2n1,[O-]c1ncc2[nH]c([O-])nc2n1	[O-]c1ncc2[n-]c([O-])nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1
12.0	AttenGpKa training set	-2	-3	[O-]c1nc2nc(O)ncc2[n-]1,[O-]c1ncc2[n-]c(O)nc2n1,[O-]c1ncc2[nH]c([O-])nc2n1	[O-]c1ncc2[n-]c([O-])nc2n1	mol4871	Oc1ncc2[nH]c(O)nc2n1