pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.23	IUPAC digitized pKa	1	0	CC(=O)N1CCNc2nc[nH+]c(C)c21,CC(=O)N1CC[NH2+]c2ncnc(C)c21,CC(=O)N1CCNc2[nH+]cnc(C)c21	CC(=O)N1CCNc2ncnc(C)c21	mol4706	CC(=O)N1CCNc2ncnc(C)c21
5.26	Datawarrior	1	0	CC(=O)N1CCNc2nc[nH+]c(C)c21,CC(=O)N1CC[NH2+]c2ncnc(C)c21,CC(=O)N1CCNc2[nH+]cnc(C)c21	CC(=O)N1CCNc2ncnc(C)c21	mol4706	CC(=O)N1CCNc2ncnc(C)c21
5.2600002	OCHEM	1	0	CC(=O)N1CCNc2nc[nH+]c(C)c21,CC(=O)N1CC[NH2+]c2ncnc(C)c21,CC(=O)N1CCNc2[nH+]cnc(C)c21	CC(=O)N1CCNc2ncnc(C)c21	mol4706	CC(=O)N1CCNc2ncnc(C)c21
5.26000022888184	QSARToolbox	1	0	CC(=O)N1CCNc2nc[nH+]c(C)c21,CC(=O)N1CC[NH2+]c2ncnc(C)c21,CC(=O)N1CCNc2[nH+]cnc(C)c21	CC(=O)N1CCNc2ncnc(C)c21	mol4706	CC(=O)N1CCNc2ncnc(C)c21