pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.41	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
4.61	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
4.45	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
4.29	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1
4.14	IUPAC digitized pKa	0	-1	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	O=C(CC[C-]([N+](=O)[O-])[N+](=O)[O-])c1ccccc1	mol11353	O=C(CCC([N+](=O)[O-])[N+](=O)[O-])c1ccccc1