{"chemistry_flags":["covalent-reactivity-review","stereochemistry-review"],"connectivity_smiles":"CS(=O)CCCCN=C=S","descriptors":{"heavy_atom_count":10,"hydrogen_bond_acceptor_count":4,"hydrogen_bond_donor_count":0,"rotatable_bond_count":5,"tpsa":80.7},"evidence_class":"chemical-identity","exact_mass":"177.02820632","formal_charge":0,"identity_resolution":{"attempt_state":"reused","expected_pubchem_cid":5350,"lookup_mode":"pinned-cid","lookup_value":5350,"source":"PubChem"},"identity_scope":"PubChem record without a defined sulfoxide stereocenter","identity_state":"resolved","inchi":"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3","inchikey":"SUVMJBTUFCVSAD-UHFFFAOYSA-N","known_interaction_refs":[],"known_target_ids":[],"molecular_class":"isothiocyanate","molecular_formula":"C6H11NOS2","molecular_weight":"177.3","molecule_id":"NP018","monoisotopic_mass":"177.02820632","name":"Sulforaphane (stereochemistry unspecified)","panel":"natural-product","preparation_state":"unprepared-source-record","pubchem_cid":5350,"pubchem_title":"Sulforaphane","query_name":"sulforaphane","screening_eligibility":"identity-resolved-needs-preparation","source_class":"natural-product-collection","source_refs":[{"claim":"chemical-identity","source":"PubChem","url":"https://pubchem.ncbi.nlm.nih.gov/compound/5350"}],"source_smiles":"CS(=O)CCCCN=C=S","source_snapshot":{"bytes":660,"sha256":"d48fe36490fe53551ddf0f9e13421de258452bf8bc81694be2e11c7636ba8c6e"}}