pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.92	Datawarrior	0	-1	O=C(O)[C@H]1C=Cc2ccccc21	O=C([O-])[C@H]1C=Cc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
3.9200001	OCHEM	0	-1	O=C(O)[C@H]1C=Cc2ccccc21	O=C([O-])[C@H]1C=Cc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
3.92000007629395	QSARToolbox	0	-1	O=C(O)[C@H]1C=Cc2ccccc21	O=C([O-])[C@H]1C=Cc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
9.35	Datawarrior	-1	-2	O=C([O-])[C@H]1C=Cc2ccccc21	O=C([O-])[c-]1ccc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
11.2	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C=Cc2ccccc21	O=C([O-])[c-]1ccc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21
15.2	AttenGpKa training set	-1	-2	O=C([O-])[C@H]1C=Cc2ccccc21	O=C([O-])[c-]1ccc2ccccc21	mol12718	O=C(O)C1C=Cc2ccccc21