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<compound>
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  <title nil="true"/>
  <common-name>4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]benzonitrile</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>4076845</pubchem-id>
  <chemical-formula>C17H10BrN3O2</chemical-formula>
  <weight>368.2</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-08-28T22:13:48Z</created-at>
  <updated-at type="dateTime">2026-08-28T22:13:48Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>C1=CC(=CC=C1C#N)C(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br</moldb-smiles>
  <moldb-formula>C17H10BrN3O2</moldb-formula>
  <moldb-inchi>InChI=1S/C17H10BrN3O2/c18-13-5-6-15-14(7-13)17(23)21(10-20-15)9-16(22)12-3-1-11(8-19)2-4-12/h1-7,10H,9H2</moldb-inchi>
  <moldb-inchikey>KMLCCNPHXSWWMJ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">366.99564</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>2.7</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM300593</chemdb-id>
  <dsstox-id nil="true"/>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]benzonitrile</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organic oxygen compounds</superklass>
  <klass>Organooxygen compounds</klass>
  <subklass>Carbonyl compounds</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0255828</sync-id>
  <structure-inchikey>KMLCCNPHXSWWMJ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>20000000000080000200000000000000000000000000000080000000000000000000402000002000000000200000000000000000000000000000008000000000000000000000000000000400002000002000000000000080000000020000020001000000000000000010000000040000090000004000000000800100000000000000000000400000000080000400000000000000000000100000000000000000800000000004000108c000000000000000090000000000000000000000000000000080000000200100000000000000044000000020000200000000000000000000000000000040000000000400000000200000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€��@h�������@h�������@(������@h�������@h�������@(�������(�������(�������(�������(�������`������@(������@h�������@(������@(������@(������@(�������(������@h�������@(������@h�������@h������#� �������h���h���h���h���h��� ��(��� �	(��
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����h��h��h���h���h���(���h���h���h���h������h���h���h�B����������������������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:13:39Z</structure-indexed-at>
</compound>
