pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0754	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
4.0018	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.9319	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.8647	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.7987	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.7381	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.6794	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.6217	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.5671	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.5147	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.4635	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.612	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.69	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.75	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.738	IUPAC digitized pKa	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.74	OCHEM	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.744	OCHEM	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.65000009536743	QSARToolbox	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.74000000953674	QSARToolbox	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.79999995231628	QSARToolbox	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.73799991607666	QSARToolbox	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.46000003814697	QSARToolbox	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.71000003814697	QSARToolbox	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1
3.61999988555908	QSARToolbox	0	-1	[NH3+]c1cccc(S(=O)(=O)[O-])c1	Nc1cccc(S(=O)(=O)[O-])c1	mol5316	Nc1cccc(S(=O)(=O)O)c1