pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.12	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1	mol26019	CC(O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1
5.56	AttenGpKa training set	1	0	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1	C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1	mol26019	CC(O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1