pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.67	Datawarrior	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C([O-])c1ccc([N+](=O)[O-])c2cccnc12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12
4.6700001	OCHEM	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C([O-])c1ccc([N+](=O)[O-])c2cccnc12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12
4.67000007629395	QSARToolbox	0	-1	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C([O-])c1ccc([N+](=O)[O-])c2cccnc12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12
1.41	Datawarrior	1	0	O=C(O)c1ccc([N+](=O)[O-])c2ccc[nH+]c12	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12,O=C([O-])c1ccc([N+](=O)[O-])c2ccc[nH+]c12	mol14540	O=C(O)c1ccc([N+](=O)[O-])c2cccnc12