pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.99000000953674	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O,[NH3+][C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-]	[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-]	mol37296	NC(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O
1.25999999046326	QSARToolbox	0	-1	[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)O,[NH3+][C@H](Cc1ccc(NS(=O)(=O)O)cc1)C(=O)[O-],[NH3+][C@H](Cc1ccc([NH2+]S(=O)(=O)[O-])cc1)C(=O)[O-]	[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-]	mol37296	NC(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O
8.64000034332275	QSARToolbox	-1	-2	[NH3+][C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-]	N[C@H](Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)[O-]	mol37296	NC(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)O