pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.19	Datawarrior	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
5.1900001	OCHEM	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
5.19000005722046	QSARToolbox	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1
4.97	AttenGpKa training set	0	-1	O=C(C[N+](=O)[O-])c1ccccc1	O=C([CH-][N+](=O)[O-])c1ccccc1	mol12700	O=C(C[N+](=O)[O-])c1ccccc1