pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.81	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
3.51	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
4.44	AttenGpKa training set	-3	-4	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1,O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1
2.38	OCHEM	-1	-2	O=C(O)c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1	O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)O)c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1,O=C(O)c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)O)c1,O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])c(C(=O)O)c1	mol23117	O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)O)c1