pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.92	IUPAC digitized pKa	0	-1	Oc1ncnc2nccnc12	[O-]c1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12
7.8899998664856	QSARToolbox	0	-1	Oc1ncnc2nccnc12	[O-]c1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12
7.89	AttenGpKa training set	0	-1	Oc1ncnc2nccnc12	[O-]c1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12
1.0	QSARToolbox	1	0	Oc1ncnc2ncc[nH+]c12,Oc1nc[nH+]c2nccnc12,Oc1ncnc2[nH+]ccnc12,Oc1[nH+]cnc2nccnc12	Oc1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12
-0.17	AttenGpKa training set	1	0	Oc1ncnc2ncc[nH+]c12,Oc1nc[nH+]c2nccnc12,Oc1ncnc2[nH+]ccnc12,Oc1[nH+]cnc2nccnc12	Oc1ncnc2nccnc12	mol4812	Oc1ncnc2nccnc12