<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">330389</id>
  <title nil="true"/>
  <common-name>[4-bromo-2-[(e)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>9637511</pubchem-id>
  <chemical-formula>C22H19BrN2O5S</chemical-formula>
  <weight>503.4</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">2026-08-30T10:56:02Z</created-at>
  <updated-at type="dateTime">2026-08-30T10:56:02Z</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>CC1=CC=C(C=C1)S(=O)(=O)NN=CC2=C(C=CC(=C2)Br)OC(=O)C3=CC=C(C=C3)OC</moldb-smiles>
  <moldb-formula>C22H19BrN2O5S</moldb-formula>
  <moldb-inchi>InChI=1S/C22H19BrN2O5S/c1-15-3-10-20(11-4-15)31(27,28)25-24-14-17-13-18(23)7-12-21(17)30-22(26)16-5-8-19(29-2)9-6-16/h3-14,25H,1-2H3/b24-14+</moldb-inchi>
  <moldb-inchikey>HIJSKYITEZHEOR-ZVHZXABRSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">502.01981</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5</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>CHEM326282</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-bromo-2-[(e)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate</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>Phenylpropanoids and polyketides</superklass>
  <klass>Depsides and depsidones</klass>
  <subklass nil="true"/>
  <paper-count type="integer">1</paper-count>
  <sync-id>CED0065055</sync-id>
  <structure-inchikey>HIJSKYITEZHEOR-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>200000000000040000000000000400800001000000000000000000201200000020000000000000000000000000000000000000200000000000000000000000002000000000020400000000300001204804000000200040000010000210040000080101000000400000000000040400000000000000000002040000000000000000000000084000000000000000000000000000000000000000000000000000000084000000000000000000000080000000000000080000000000000000000000100000000000000004000002040000200000000000000000100000000001040000000000480104000000020000000000000000000</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��������(�������`�����������h���h���h���h���h���������	���
�
� ��(�� �h���h���h���h���h������ �� ��(��� ��h���h���h���h���h��� �����h��h���h�B����������������������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:32:56Z</structure-indexed-at>
</compound>
