pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-8.5	IUPAC digitized pKa	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6014	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
-7.83	AttenGpKa training set	1	0	N#CCC[NH2+]c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	mol6014	N#CCCNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]