pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
15.3	AttenGpKa training set	0	-1	COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21	COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([n-]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21	mol30028	COC(=O)[C@@H]1CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)[C@H]3C[C@@H]21