pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.69	AttenGpKa training set	0	-1	CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O	CC(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O,CC(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O	mol29702	CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O
10.16	AttenGpKa training set	-1	-2	CC(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O,CC(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O	[CH2-]C(=O)C(=Cc1cc([O-])c(O)c([N+](=O)[O-])c1)C(C)=O,[CH2-]C(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C([CH2-])=O,[CH2-]C(=O)C(=Cc1cc(O)c([O-])c([N+](=O)[O-])c1)C(C)=O	mol29702	CC(=O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(C)=O