pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	IUPAC digitized pKa	0	-1	Cn1cnc2ncnc(O)c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
9.4	IUPAC digitized pKa	0	-1	Cn1cnc2ncnc(O)c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
8.8	Datawarrior	0	-1	Cn1cnc2ncnc(O)c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
8.8000002	OCHEM	0	-1	Cn1cnc2ncnc(O)c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
8.80000019073486	QSARToolbox	0	-1	Cn1cnc2ncnc(O)c21	Cn1cnc2ncnc([O-])c21	mol8309	Cn1cnc2ncnc(O)c21
2.12	IUPAC digitized pKa	1	0	Cn1cnc2nc[nH+]c(O)c21,Cn1c[nH+]c2ncnc(O)c21,Cn1cnc2[nH+]cnc(O)c21	Cn1cnc2ncnc(O)c21	mol8309	Cn1cnc2ncnc(O)c21