pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.11	AttenGpKa training set	0	-1	O=C(NC1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1	O=C([N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CCCCC1	mol28744	O=C(NC1CCCCC1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1