pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.12	AttenGpKa training set	0	-1	CC(O)(O)n1ccnc1	CC([O-])([O-])n1cc[nH+]c1,CC([O-])(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
10.72	AttenGpKa training set	0	-1	CC(O)(O)n1ccnc1	CC([O-])([O-])n1cc[nH+]c1,CC([O-])(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
7.27	AttenGpKa training set	1	0	CC(O)(O)n1cc[nH+]c1	CC(O)(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
6.03	AttenGpKa training set	1	0	CC(O)(O)n1cc[nH+]c1	CC(O)(O)n1ccnc1	mol25868	CC(O)(O)n1ccnc1
15.63	AttenGpKa training set	-1	-2	CC([O-])([O-])n1cc[nH+]c1,CC([O-])(O)n1ccnc1	CC([O-])([O-])n1ccnc1	mol25868	CC(O)(O)n1ccnc1