pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.61	IUPAC digitized pKa	0	-1	Oc1cnc2c(O)nc(O)nc2n1	[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1cnc2c(O)nc(O)nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
3.43	IUPAC digitized pKa	0	-1	Oc1cnc2c(O)nc(O)nc2n1	[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1cnc2c(O)nc(O)nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
3.41000008583069	QSARToolbox	0	-1	Oc1cnc2c(O)nc(O)nc2n1	[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1cnc2c(O)nc(O)nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
3.47000002861023	QSARToolbox	0	-1	Oc1cnc2c(O)nc(O)nc2n1	[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1cnc2c(O)nc(O)nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
9.8	IUPAC digitized pKa	-1	-2	[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1cnc2c(O)nc(O)nc2n1	[O-]c1cnc2c([O-])nc(O)nc2n1,[O-]c1nc([O-])c2ncc(O)nc2n1,[O-]c1cnc2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1
9.85000038146973	QSARToolbox	-1	-2	[O-]c1nc(O)c2ncc(O)nc2n1,[O-]c1nc(O)nc2nc(O)cnc12,[O-]c1cnc2c(O)nc(O)nc2n1	[O-]c1cnc2c([O-])nc(O)nc2n1,[O-]c1nc([O-])c2ncc(O)nc2n1,[O-]c1cnc2c(O)nc([O-])nc2n1	mol8235	Oc1cnc2c(O)nc(O)nc2n1