pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.17	AttenGpKa training set	-3	-4	[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O	[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C([CH2-])=C([O-])C2=O)=C(O)C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C([CH2-])=C(O)C2=O)=C(O)C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C(O)C(=O)C([CH2-])=C(O)C2=O)=C([O-])C1=O,[CH2-]C1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C([O-])C2=O)=C(O)C1=O	mol29823	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O
2.42	AttenGpKa training set	-1	-2	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O	CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O	mol29823	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O
6.79	AttenGpKa training set	-1	-2	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C([O-])C1=O,CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O	CC1=C([O-])C(=O)C(C2=C(O)C(=O)C(C)=C([O-])C2=O)=C(O)C1=O,CC1=C([O-])C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C(O)C1=O,CC1=C(O)C(=O)C(C2=C([O-])C(=O)C(C)=C(O)C2=O)=C([O-])C1=O	mol29823	CC1=C(O)C(=O)C(C2=C(O)C(=O)C(C)=C(O)C2=O)=C(O)C1=O