pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.6	AttenGpKa training set	0	-1	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC(O)=C(C(N)=O)C(=O)[C@H]1O	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O	mol30005	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1CC(O)=C(C(N)=O)C(=O)C1O
8.1	AttenGpKa training set	-1	-2	Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O	Cc1c2c(c([O-])c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C-]1O,Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C(O)=C(C(N)=O)C(=O)[C@H]1[O-],Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[CH-]C([O-])=C(C(N)=O)C(=O)[C@H]1O,Cc1c2c(c(O)c3c([O-])cccc13)C(=O)O[C@H]2[C@@H]1CC([O-])=C(C(N)=O)C(=O)[C@H]1O	mol30005	Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1CC(O)=C(C(N)=O)C(=O)C1O