pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.51	IUPAC digitized pKa	0	-1	Cc1c(C)c(O)c(C)c(C)c1O	Cc1c(C)c(O)c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.35	IUPAC digitized pKa	0	-1	Cc1c(C)c(O)c(C)c(C)c1O	Cc1c(C)c(O)c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.25	IUPAC digitized pKa	0	-1	Cc1c(C)c(O)c(C)c(C)c1O	Cc1c(C)c(O)c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.3	Datawarrior	0	-1	Cc1c(C)c(O)c(C)c(C)c1O	Cc1c(C)c(O)c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
13.2	IUPAC digitized pKa	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.9	IUPAC digitized pKa	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.7	IUPAC digitized pKa	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.79	Datawarrior	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.5	OCHEM	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.55	OCHEM	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.3500003814697	QSARToolbox	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
12.95	AttenGpKa training set	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O
11.68666667	AttenGpKa training set	-1	-2	Cc1c(C)c(O)c(C)c(C)c1[O-]	Cc1c(C)c([O-])c(C)c(C)c1[O-]	mol1903	Cc1c(C)c(O)c(C)c(C)c1O