pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.52	AttenGpKa training set	0	-1	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1,Cc1ccc(S(=O)(=O)[NH2+]CC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)NCC(=O)[O-])cc1	mol14319	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
11.4	Datawarrior	-1	-2	Cc1ccc(S(=O)(=O)NCC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-]CC(=O)[O-])cc1	mol14319	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
11.3999996185303	QSARToolbox	-1	-2	Cc1ccc(S(=O)(=O)NCC(=O)[O-])cc1	Cc1ccc(S(=O)(=O)[N-]CC(=O)[O-])cc1	mol14319	Cc1ccc(S(=O)(=O)NCC(=O)O)cc1