pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.2600002	OCHEM	1	0	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,C[NH+](C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,CN(C)c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32822	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1
3.8199999332428	QSARToolbox	1	0	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3[nH+]2)cc1,C[NH+](C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2ncc3[nH+]c[nH]c3n2)cc1,CN(C)c1ccc(C=[NH+]c2ncc3nc[nH]c3n2)cc1,CN(C)c1ccc(C=Nc2nc3[nH]cnc3c[nH+]2)cc1	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1	mol32822	CN(C)c1ccc(C=Nc2ncc3nc[nH]c3n2)cc1