pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.6	OCHEM	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol30739	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O
3.59999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol30739	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O
3.02	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1[O-]	mol30739	O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1O