pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.02	Datawarrior	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
2.2	OCHEM	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
2.20000004768372	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
2.01999998092651	QSARToolbox	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl
2.04	AttenGpKa training set	0	-1	O=C(O)c1cccc([N+](=O)[O-])c1Cl	O=C([O-])c1cccc([N+](=O)[O-])c1Cl	mol1020	O=C(O)c1cccc([N+](=O)[O-])c1Cl