pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.7	AttenGpKa training set	0	-1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[n-]1	mol4527	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1
0.7	OCHEM	1	0	Cc1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	mol4527	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1
2.8	AttenGpKa training set	1	0	Cc1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH+]1	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	mol4527	Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1