pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.32	OCHEM	0	-1	O=C1NS(=O)(=O)c2ccccc21	O=C1[N-]S(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
3.1	Baltruschat ChEMBL	0	-1	O=C1NS(=O)(=O)c2ccccc21	O=C1[N-]S(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.76	Datawarrior	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.3	Baltruschat ChEMBL	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.30999994277954	QSARToolbox	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.57000005245209	QSARToolbox	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
1.60000002384186	QSARToolbox	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21
2.0	AttenGpKa training set	1	0	O=S1(=O)NC(=[OH+])c2ccccc21	O=C1NS(=O)(=O)c2ccccc21	mol10298	O=C1NS(=O)(=O)c2ccccc21