pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.94	IUPAC digitized pKa	0	-1	Oc1nc(O)c2nccnc2n1	[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
7.95	IUPAC digitized pKa	0	-1	Oc1nc(O)c2nccnc2n1	[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
7.91	IUPAC digitized pKa	0	-1	Oc1nc(O)c2nccnc2n1	[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
7.94999980926514	QSARToolbox	0	-1	Oc1nc(O)c2nccnc2n1	[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
7.90999984741211	QSARToolbox	0	-1	Oc1nc(O)c2nccnc2n1	[O-]c1nc(O)c2nccnc2n1,[O-]c1nc(O)nc2nccnc12	mol4794	Oc1nc(O)c2nccnc2n1
1.0	AttenGpKa training set	1	0	Oc1nc(O)c2nccnc2[nH+]1,Oc1nc(O)c2ncc[nH+]c2n1,Oc1nc2nccnc2c(O)[nH+]1,Oc1nc(O)c2[nH+]ccnc2n1	Oc1nc(O)c2nccnc2n1	mol4794	Oc1nc(O)c2nccnc2n1