<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">355623</id>
  <title nil="true"/>
  <common-name>7-[(3-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>135570878</pubchem-id>
  <chemical-formula>C41H32N8O13S3</chemical-formula>
  <weight>940.9</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">2026-09-01T00:21:52Z</created-at>
  <updated-at type="dateTime">2026-09-01T00:21:52Z</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=CC(=C(C=C1N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=CC(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)OC)N=NC5=C(C=C6C=C(C=CC6=C5O)NC(=O)C7=CC(=CC=C7)N)S(=O)(=O)O</moldb-smiles>
  <moldb-formula>C41H32N8O13S3</moldb-formula>
  <moldb-inchi>InChI=1S/C41H32N8O13S3/c1-61-36-21-35(48-49-39-38(65(58,59)60)17-23-16-25(9-11-29(23)40(39)50)43-41(51)22-5-3-6-24(42)15-22)37(62-2)20-34(36)47-46-33-14-13-32(30-12-10-28(19-31(30)33)64(55,56)57)45-44-26-7-4-8-27(18-26)63(52,53)54/h3-21,50H,42H2,1-2H3,(H,43,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)</moldb-inchi>
  <moldb-inchikey>CGJXUXWVSFYAFW-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">940.1250966</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>5.7</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>CHEM351516</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>7-[(3-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic 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>CED0305874</sync-id>
  <structure-inchikey>CGJXUXWVSFYAFW-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>20000000000000000000000000020000000000000081802000000000004000100000000000010000000200000000008000000000000000000000820080000002000000000001000080000020200001200000200001000010040000000000000000000100000008500000001000800000000010000004020000000000000000010000400000028000000000000000800010000000000400000000000000000000000000000008000400000840000041000000000040000880014000000080a0040000000000002000000000000002400080000000000004000200000000201000008000020003000040000000000400000000000020204010000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������A���G���€���`�������(������@(������@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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�����������)*+01(�,-./0+�789:;6����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:53:32Z</structure-indexed-at>
</compound>
