pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.22	IUPAC digitized pKa	0	-1	Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
6.59	IUPAC digitized pKa	0	-1	Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
6.5	IUPAC digitized pKa	0	-1	Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
7.9	OCHEM	0	-1	Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
6.59000015258789	QSARToolbox	0	-1	Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
6.245	AttenGpKa training set	0	-1	Nc1ccccc1S	Nc1ccccc1[S-]	mol444	Nc1ccccc1S
2.91	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1S	Nc1ccccc1S	mol444	Nc1ccccc1S
3.0	IUPAC digitized pKa	1	0	[NH3+]c1ccccc1S	Nc1ccccc1S	mol444	Nc1ccccc1S
2.95	AttenGpKa training set	1	0	[NH3+]c1ccccc1S	Nc1ccccc1S	mol444	Nc1ccccc1S