pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.1	Datawarrior	0	-1	O=C([O-])C[NH+](CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O
2.0999999	OCHEM	0	-1	O=C([O-])C[NH+](CC[NH2+]S(=O)(=O)c1ccccc1)CC(=O)[O-],O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O
7.82	Datawarrior	-1	-2	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O
7.82000017166138	QSARToolbox	-1	-2	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O,O=C([O-])C[NH+](CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]	O=C([O-])CN(CCNS(=O)(=O)c1ccccc1)CC(=O)[O-]	mol15416	O=C(O)CN(CCNS(=O)(=O)c1ccccc1)CC(=O)O