pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.49	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.41	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.53	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.42	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.31	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.22	IUPAC digitized pKa	0	-1	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	NC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9220	NC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]