pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.58	AttenGpKa training set	0	-1	CO[C@@](O)(c1ccccc1)n1ccnc1	CO[C@@]([O-])(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
10.18	AttenGpKa training set	0	-1	CO[C@@](O)(c1ccccc1)n1ccnc1	CO[C@@]([O-])(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
6.91	AttenGpKa training set	1	0	CO[C@@](O)(c1ccccc1)n1cc[nH+]c1	CO[C@@](O)(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1
5.66	AttenGpKa training set	1	0	CO[C@@](O)(c1ccccc1)n1cc[nH+]c1	CO[C@@](O)(c1ccccc1)n1ccnc1	mol25961	COC(O)(c1ccccc1)n1ccnc1