pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.74	IUPAC digitized pKa	0	-1	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
5.47	IUPAC digitized pKa	0	-1	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
11.83	IUPAC digitized pKa	-3	-4	Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]	Cc1cc(C2(c3cc(C)c([O-])c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
11.85	IUPAC digitized pKa	-3	-4	Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]	Cc1cc(C2(c3cc(C)c([O-])c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1[O-]	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
1.83	IUPAC digitized pKa	-1	-2	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O
2.23	IUPAC digitized pKa	-1	-2	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	Cc1cc(C2(c3cc(C)c(O)c(C(=O)[O-])c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O	mol12305	Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O