pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.4361	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.3705	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.3059	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.2443	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.1854	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.1264	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.0708	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.0198	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
2.973	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
2.9256	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
2.8821	IUPAC digitized pKa	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N
3.12	OCHEM	0	-1	Cc1cc(S(=O)(=O)[O-])ccc1[NH3+],Cc1cc(S(=O)(=O)O)ccc1N	Cc1cc(S(=O)(=O)[O-])ccc1N	mol8488	Cc1cc(S(=O)(=O)O)ccc1N