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<compound>
  <id type="integer">345975</id>
  <title nil="true"/>
  <common-name>8-hydroxy-7-[[2-hydroxy-4-[[2-methoxy-5-(pyrimidin-4-ylamino)-3-sulfophenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>172891</pubchem-id>
  <chemical-formula>C27H21N7O15S4</chemical-formula>
  <weight>811.8</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">2026-08-31T09:09:59Z</created-at>
  <updated-at type="dateTime">2026-08-31T09:09:59Z</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>COC1=C(C=C(C=C1S(=O)(=O)O)NC2=NC=NC=C2)N=NC3=CC(=C(C=C3)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O</moldb-smiles>
  <moldb-formula>C27H21N7O15S4</moldb-formula>
  <moldb-inchi>InChI=1S/C27H21N7O15S4/c1-49-27-18(8-15(10-22(27)53(46,47)48)30-23-4-5-28-12-29-23)33-31-14-2-3-17(19(35)9-14)32-34-25-21(52(43,44)45)7-13-6-16(50(37,38)39)11-20(51(40,41)42)24(13)26(25)36/h2-12,35-36H,1H3,(H,28,29,30)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)</moldb-inchi>
  <moldb-inchikey>AEFJMMDYZVFCSJ-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">810.9978477</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>1.1</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>CHEM341868</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>8-hydroxy-7-[[2-hydroxy-4-[[2-methoxy-5-(pyrimidin-4-ylamino)-3-sulfophenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid</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>Benzenoids</superklass>
  <klass>Naphthalenes</klass>
  <subklass>Naphthalene sulfonic acids and derivatives</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0296329</sync-id>
  <structure-inchikey>AEFJMMDYZVFCSJ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>c02000000000000000000000000006000000000000004180201000000000000000200000000005000400020000002000800000000000000000000000500000000800000000000000008000002020000020000020000100000004000004400000000000010000000840000000100000000000001000000c00000000000000008000000040000000001000000000000180000000020000800008000000000000000000000000000800000000080000080000000000080000088001000000000080040000000000013100000000000000400080000002000000000200000000800000000000000003002040000000000000000000100000008000000000040000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������5���9���€���`�������(������@(������@(������@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�� h� !h�!"h�"#h�#$h�$%h�%&amp;h�&amp;'�'(��')��'*�"+�+,��+-��+.� /�/0��/1��/2��3 �4 ��h��h���h�&amp;�h�$�h�B���������������������������$%&amp;�� !"#$�����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:44:51Z</structure-indexed-at>
</compound>
