<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">356202</id>
  <title nil="true"/>
  <common-name>3-[[4-[[3-[[3-[[4-[(3-carboxy-2-hydroxy-5-sulfophenyl)carbamoyl]phenyl]diazenyl]-2-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]benzoyl]amino]-2-hydroxy-5-sulfobenzoic acid</common-name>
  <description>3-[[4-[[3-[[3-[[4-[(3-carboxy-2-hydroxy-5-sulfophenyl)carbamoyl]phenyl]diazenyl]-2-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]benzoyl]amino]-2-hydroxy-5-sulfobenzoic acid has the chemical formula C43H34N8O15S2. With an average molecular weight of 966.90 g/mol, 3-[[4-[[3-[[3-[[4-[(3-carboxy-2-hydroxy-5-sulfophenyl)carbamoyl]phenyl]diazenyl]-2-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]benzoyl]amino]-2-hydroxy-5-sulfobenzoic acid is a heavy molecule.</description>
  <cas nil="true"/>
  <pubchem-id>135993858</pubchem-id>
  <chemical-formula>C43H34N8O15S2</chemical-formula>
  <weight>966.9</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">2026-09-01T01:27:40Z</created-at>
  <updated-at type="dateTime">2026-09-01T01:27:40Z</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=C(C=CC=C1N=NC2=CC=C(C=C2)C(=O)NC3=CC(=CC(=C3O)C(=O)O)S(=O)(=O)O)NC(=O)NC4=C(C(=CC=C4)N=NC5=CC=C(C=C5)C(=O)NC6=CC(=CC(=C6O)C(=O)O)S(=O)(=O)O)C</moldb-smiles>
  <moldb-formula>C43H34N8O15S2</moldb-formula>
  <moldb-inchi>InChI=1S/C43H34N8O15S2/c1-21-31(5-3-7-33(21)50-48-25-13-9-23(10-14-25)39(54)44-35-19-27(67(61,62)63)17-29(37(35)52)41(56)57)46-43(60)47-32-6-4-8-34(22(32)2)51-49-26-15-11-24(12-16-26)40(55)45-36-20-28(68(64,65)66)18-30(38(36)53)42(58)59/h3-20,52-53H,1-2H3,(H,44,54)(H,45,55)(H,56,57)(H,58,59)(H2,46,47,60)(H,61,62,63)(H,64,65,66)</moldb-inchi>
  <moldb-inchikey>SKWACOFPLKDSPM-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">966.1585048</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.4</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>CHEM352095</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>3-[[4-[[3-[[3-[[4-[(3-carboxy-2-hydroxy-5-sulfophenyl)carbamoyl]phenyl]diazenyl]-2-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]benzoyl]amino]-2-hydroxy-5-sulfobenzoic 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>Benzene and substituted derivatives</klass>
  <subklass>Anilides</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0306452</sync-id>
  <structure-inchikey>SKWACOFPLKDSPM-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>200000000080000000000000000000000000000000000020000000000008000060000000000100000002000000000400002000000000008000000200000000000000000000040000800000002000002000000000000002000400000000000000000001000000002000000010000000000000100010000000000000000000000101004000000080000000000000008000000000000000008000000000000000000000000000200000000028400000000000000000000008800100000000000000000000010000200000000000000440008000c000002000000200000000001000008000000002000040000000008400000000000080000500000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������D���I���€���`������@(������@(������@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��� ��(��	 	
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���	��������%&amp;'()$�-./01,�6789:5����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:54:01Z</structure-indexed-at>
</compound>
