pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.53	AttenGpKa training set	0	-1	Nc1cc[nH+]c(C(=O)[O-])c1,[NH3+]c1ccnc(C(=O)[O-])c1	Nc1ccnc(C(=O)[O-])c1	mol22688	Nc1ccnc(C(=O)O)c1
0.98	AttenGpKa training set	1	0	Nc1cc[nH+]c(C(=O)O)c1,[NH3+]c1ccnc(C(=O)O)c1	Nc1cc[nH+]c(C(=O)[O-])c1,[NH3+]c1ccnc(C(=O)[O-])c1	mol22688	Nc1ccnc(C(=O)O)c1