{"chemistry_flags":["electrophile-review"],"connectivity_smiles":"CC1=CC(=O)C(=CC1=O)C(C)C","descriptors":{"heavy_atom_count":12,"hydrogen_bond_acceptor_count":2,"hydrogen_bond_donor_count":0,"rotatable_bond_count":1,"tpsa":34.1},"evidence_class":"chemical-identity","exact_mass":"164.083729621","formal_charge":0,"identity_resolution":{"attempt_state":"reused","expected_pubchem_cid":10281,"lookup_mode":"pinned-cid","lookup_value":10281,"source":"PubChem"},"identity_state":"resolved","inchi":"InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3","inchikey":"KEQHJBNSCLWCAE-UHFFFAOYSA-N","known_interaction_refs":[],"known_target_ids":[],"molecular_class":"quinone","molecular_formula":"C10H12O2","molecular_weight":"164.20","molecule_id":"NP017","monoisotopic_mass":"164.083729621","name":"Thymoquinone","panel":"natural-product","preparation_state":"unprepared-source-record","pubchem_cid":10281,"pubchem_title":"Thymoquinone","query_name":"thymoquinone","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/10281"}],"source_smiles":"CC1=CC(=O)C(=CC1=O)C(C)C","source_snapshot":{"bytes":689,"sha256":"ac4f51e35a39e3efb2cbfaf692d115a5436952570bd210d068c12d11d7086796"}}
