pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.18	AttenGpKa training set	1	0	C[C@H]1C[NH+]2CC[N+]1([O-])CC2,C[C@H]1CN2CC[N+]1(O)CC2	C[C@H]1CN2CC[N+]1([O-])CC2	mol24531	CC1CN2CC[N+]1(O)CC2