pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.633	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.5912	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.5557	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.5206	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.4876	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.4592	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.431	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.4042	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.3798	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.3567	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.3375	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.319	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.49	IUPAC digitized pKa	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.46	OCHEM	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.46000003814697	QSARToolbox	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.33999991416931	QSARToolbox	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.22000002861023	QSARToolbox	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.34999990463257	QSARToolbox	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O
2.4	AttenGpKa training set	0	-1	Nc1ccccc1S(=O)(=O)O	Nc1ccccc1S(=O)(=O)[O-]	mol5315	Nc1ccccc1S(=O)(=O)O