pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.22	Datawarrior	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1ccccc1	mol15479	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1
3.22000002861023	QSARToolbox	0	-1	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1	O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1ccccc1	mol15479	O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1