pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.49	IUPAC digitized pKa	1	0	CC(=O)c1nccnc1[NH+]=CN,CC(=O)c1[nH+]ccnc1N=CN,CC(=O)c1ncc[nH+]c1N=CN	CC(=O)c1nccnc1N=CN	mol3971	CC(=O)c1nccnc1N=CN
5.48999977111816	QSARToolbox	1	0	CC(=O)c1nccnc1[NH+]=CN,CC(=O)c1[nH+]ccnc1N=CN,CC(=O)c1ncc[nH+]c1N=CN	CC(=O)c1nccnc1N=CN	mol3971	CC(=O)c1nccnc1N=CN
5.51	AttenGpKa training set	1	0	CC(=O)c1nccnc1[NH+]=CN,CC(=O)c1[nH+]ccnc1N=CN,CC(=O)c1ncc[nH+]c1N=CN	CC(=O)c1nccnc1N=CN	mol3971	CC(=O)c1nccnc1N=CN