pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.04999995231628	QSARToolbox	0	-1	O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1	O=C([O-])Cn1nnnc1-c1cccc([N+](=O)[O-])c1	mol26016	O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1
-4.4	AttenGpKa training set	2	1	O=C([O-])Cn1[nH+][nH+][nH+]c1-c1cccc([N+](=O)[O-])c1	O=C(O)Cn1n[nH+]nc1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1nn[nH+]c1-c1cccc([N+](=O)[O-])c1,O=C(O)Cn1[nH+]nnc1-c1cccc([N+](=O)[O-])c1	mol26016	O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1