pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.6199999	OCHEM	0	-1	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	Oc1ccc(C=Nc2ncc3nc[n-]c3n2)cc1,[O-]c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32320	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
3.27	OCHEM	1	0	Oc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,Oc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,Oc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32320	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
3.26999998092651	QSARToolbox	1	0	Oc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,Oc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,Oc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,Oc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32320	Oc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1