pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.5	AttenGpKa training set	0	-1	Cc1[nH+]cc(CO)c(C(=O)[O-])c1O,Cc1ncc(CO)c(C(=O)O)c1O	Cc1ncc(CO)c(C(=O)[O-])c1O	mol29554	Cc1ncc(CO)c(C(=O)O)c1O
0.5	AttenGpKa training set	1	0	Cc1[nH+]cc(CO)c(C(=O)O)c1O,Cc1ncc(C[OH2+])c(C(=O)O)c1O,Cc1ncc(CO)c(C(O)=[OH+])c1O	Cc1[nH+]cc(CO)c(C(=O)[O-])c1O,Cc1ncc(CO)c(C(=O)O)c1O	mol29554	Cc1ncc(CO)c(C(=O)O)c1O
9.75	AttenGpKa training set	-1	-2	Cc1ncc(CO)c(C(=O)[O-])c1O	Cc1ncc(CO)c(C(=O)[O-])c1[O-]	mol29554	Cc1ncc(CO)c(C(=O)O)c1O