pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.4	IUPAC digitized pKa	0	-1	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
2.4000001	OCHEM	0	-1	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
2.40000009536743	QSARToolbox	0	-1	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
6.18	IUPAC digitized pKa	-1	-2	O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
6.17999982833862	QSARToolbox	-1	-2	O=C([O-])CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O
10.22	IUPAC digitized pKa	-2	-3	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1O,O=C([O-])C[NH+](CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	O=C([O-])CN(CC(=O)[O-])Cc1cc([N+](=O)[O-])ccc1[O-]	mol11590	O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])ccc1O