<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">353629</id>
  <title nil="true"/>
  <common-name>4-hydroxy-7-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>22928</pubchem-id>
  <chemical-formula>C35H28N6O13S3</chemical-formula>
  <weight>836.8</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">2026-08-31T20:38:21Z</created-at>
  <updated-at type="dateTime">2026-08-31T20:38:21Z</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(=C1)S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6OC)S(=O)(=O)O)S(=O)(=O)O</moldb-smiles>
  <moldb-formula>C35H28N6O13S3</moldb-formula>
  <moldb-inchi>InChI=1S/C35H28N6O13S3/c1-18-13-23(55(45,46)47)9-12-26(18)38-40-31-29(56(48,49)50)16-19-14-21(7-10-24(19)33(31)42)36-35(44)37-22-8-11-25-20(15-22)17-30(57(51,52)53)32(34(25)43)41-39-27-5-3-4-6-28(27)54-2/h3-17,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)</moldb-inchi>
  <moldb-inchikey>RQOXTBNOVJMAHF-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">836.0876485</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4.4</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>CHEM349522</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-hydroxy-7-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-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>CED0303911</sync-id>
  <structure-inchikey>RQOXTBNOVJMAHF-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>20000000008000000000000000020000000000080081802000000000004000000000000000010000000200000000008000000000400000000000000000000000000000000000000080000020200000200000000001000010040000000000000000000100000008500000001000000000000010000004000000000000000000000000400000008000000000000000800000000001000000000000000000000000800000000008000400082801000021000000000000000880014000000080a0040000000000002000000000000800400000000000002004000200000000000000008000000001000040000000000400000000000020000600000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>7116c4608d33c678cdc45be583b8a2889a1016b28117a070a53d60d48b34ea5e6c6201501390044c8542492840c9200035600ba4408f763509ee7d3980f24094c7139c891a803603809052d01af322000854c58151611fb753145d6244225b17ecb8652f086cb230488c8480dddc004d70c692528109c5a6f1da2c5502711a17104518194efca20a0c170254c82c0288391dda124d469e8a73230ca166c2478443d7109711bac2b20a844d68037c3514cad10442a9490ac811b24ab0cce00252a68110a4d5db53331dc0a4a2771542990c610014236471428d7176882e600304913845341a890b2dd34c2483d916a08a0a50163491c2040fd3199a82da0b0e02</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������9���&gt;���€���`������@(������@(������@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� !h�!"h�"#h�#$h�$%h�"&amp; !' '((�() )*h�*+h�+,h�,-h�-.h�./ /0� 1�12��13��14��5�56��57��58���h��h���h�%�h�#�h�.)h�B���������������������������#$%��� !"#��*+,-.)����������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:51:24Z</structure-indexed-at>
</compound>
