pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.02	Datawarrior	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
10.0200004577637	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
10.4	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1
9.86	AttenGpKa training set	0	-1	CC(=O)Nc1ccc(S(N)(=O)=O)cc1	CC(=O)Nc1ccc(S([NH-])(=O)=O)cc1	mol3313	CC(=O)Nc1ccc(S(N)(=O)=O)cc1