pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.58	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1	mol26045	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1
5.43	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cc[nH+]c1	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1	mol26045	CC(O)(Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1ccnc1