pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9099998	OCHEM	0	-1	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O	COc1cc(C=Nc2ncc3nc[n-]c3n2)ccc1O,COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1[O-]	mol32322	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O
2.79	OCHEM	1	0	COc1cc(C=Nc2ncc3nc[nH]c3[nH+]2)ccc1O,COc1cc(C=Nc2nc3[nH]cnc3c[nH+]2)ccc1O,COc1cc(C=Nc2ncc3[nH+]c[nH]c3n2)ccc1O,COc1cc(C=[NH+]c2ncc3nc[nH]c3n2)ccc1O	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O	mol32322	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O
2.78999996185303	QSARToolbox	1	0	COc1cc(C=Nc2ncc3nc[nH]c3[nH+]2)ccc1O,COc1cc(C=Nc2nc3[nH]cnc3c[nH+]2)ccc1O,COc1cc(C=Nc2ncc3[nH+]c[nH]c3n2)ccc1O,COc1cc(C=[NH+]c2ncc3nc[nH]c3n2)ccc1O	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O	mol32322	COc1cc(C=Nc2ncc3nc[nH]c3n2)ccc1O