pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.8599999	OCHEM	1	0	COc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,COc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32615	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
3.85999989509583	QSARToolbox	1	0	COc1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1,COc1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,COc1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32615	COc1ccc(C=Nc2ncc3nc[nH]c3n2)cc1