<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">355320</id>
  <title nil="true"/>
  <common-name>2,5-bis[[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4h-pyrazol-4-yl]diazenyl]benzoyl]amino]benzenesulfonic acid</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>171948</pubchem-id>
  <chemical-formula>C40H32N10O13S3</chemical-formula>
  <weight>956.9</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">2026-08-31T23:47:06Z</created-at>
  <updated-at type="dateTime">2026-08-31T23:47:06Z</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=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)NC(=O)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C)S(=O)(=O)O)C7=CC=C(C=C7)S(=O)(=O)O</moldb-smiles>
  <moldb-formula>C40H32N10O13S3</moldb-formula>
  <moldb-inchi>InChI=1S/C40H32N10O13S3/c1-22-35(39(53)49(47-22)29-12-16-31(17-13-29)64(55,56)57)45-43-26-7-3-24(4-8-26)37(51)41-28-11-20-33(34(21-28)66(61,62)63)42-38(52)25-5-9-27(10-6-25)44-46-36-23(2)48-50(40(36)54)30-14-18-32(19-15-30)65(58,59)60/h3-21,35-36H,1-2H3,(H,41,51)(H,42,52)(H,55,56,57)(H,58,59,60)(H,61,62,63)</moldb-inchi>
  <moldb-inchikey>IIMIQYPVSCLNEB-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">956.1312446</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>3.2</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>CHEM351213</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>2,5-bis[[4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4h-pyrazol-4-yl]diazenyl]benzoyl]amino]benzenesulfonic 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>CED0305572</sync-id>
  <structure-inchikey>IIMIQYPVSCLNEB-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>4000000000000000000000000000000000000000000008100a00000005000000000000000000221000008020001002000800000000000000800000002000000000800008800000000008000000020000020000000000000001004000000000004000000010000000810000000100000000000001100100000000000000000100000000040000000000000000000000080000000000010000080000000000000000100000000000000000008084000000000000000000000088000000000000000000000000100000000000000000000400000004000002000000200000000001000008040000002800040000000000400000040400000200000001000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������B���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;%�*+,-.)�9:;&lt;=8����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:53:14Z</structure-indexed-at>
</compound>
