pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.12	Datawarrior	0	-1	O=C1CC(=O)C[S+]([O-])C1	O=C1[CH-]C(=O)C[S+]([O-])C1,O=C1[CH-][S+]([O-])CC(=O)C1	mol13579	O=C1CC(=O)C[S+]([O-])C1
3.1199999	OCHEM	0	-1	O=C1CC(=O)C[S+]([O-])C1	O=C1[CH-]C(=O)C[S+]([O-])C1,O=C1[CH-][S+]([O-])CC(=O)C1	mol13579	O=C1CC(=O)C[S+]([O-])C1
3.26	AttenGpKa training set	0	-1	O=C1CC(=O)C[S+]([O-])C1	O=C1[CH-]C(=O)C[S+]([O-])C1,O=C1[CH-][S+]([O-])CC(=O)C1	mol13579	O=C1CC(=O)C[S+]([O-])C1