pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-0.5	OCHEM	1	0	NC(=O)c1cncc[nH+]1,NC(=O)c1c[nH+]ccn1	NC(=O)c1cnccn1	mol3979	NC(=O)c1cnccn1
0.5	AttenGpKa training set	1	0	NC(=O)c1cncc[nH+]1,NC(=O)c1c[nH+]ccn1	NC(=O)c1cnccn1	mol3979	NC(=O)c1cnccn1