pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.7	AttenGpKa training set	0	-1	O=C(O)[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1,O=C([O-])[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)[NH2+]1	O=C([O-])[C@H]1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1	mol29387	O=C(O)C1CSC(c2cccc([N+](=O)[O-])c2)N1