pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-5.22	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C(O)Cn1[nH+]nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc([N+](=O)[O-])cc2)[nH+][nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)[nH+]1	O=C(O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)[nH+]1,O=C(O)Cn1nc(-c2ccc([N+](=O)[O-])cc2)n[nH+]1,O=C(O)Cn1n[nH+]c(-c2ccc([N+](=O)[O-])cc2)n1	mol26015	O=C(O)Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1