pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.54	IUPAC digitized pKa	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.36	IUPAC digitized pKa	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.39	Datawarrior	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.75	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.3899999	OCHEM	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.53999996185303	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
5.09999990463257	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.19999980926514	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
6.25	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
6.17999982833862	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
3.75	QSARToolbox	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
4.84	AttenGpKa training set	0	-1	O=C(O)Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[nH]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12
16.9	IUPAC digitized pKa	-1	-2	O=C([O-])Cc1c[nH]c2ccccc12	O=C([O-])Cc1c[n-]c2ccccc12	mol1901	O=C(O)Cc1c[nH]c2ccccc12