<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">98152</id>
  <title nil="true"/>
  <common-name>2-[[(4-Methoxyphenyl)methylhydrazono]methyl]-1,3,3-trimethyl-5-nitro-3H-indolium methyl sulphate</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id nil="true"/>
  <chemical-formula>C20H24N4O3</chemical-formula>
  <weight nil="true"/>
  <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">2026-04-05T05:52:50Z</created-at>
  <updated-at type="dateTime">2026-04-05T05:52:50Z</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>COS(O)(=O)=O.COC1=CC=C(CN=NC=C2N(C)C3=C(C=C(C=C3)N(=O)=O)C2(C)C)C=C1</moldb-smiles>
  <moldb-formula>C20H24N4O3</moldb-formula>
  <moldb-inchi>InChI=1/C20H22N4O3.CH4O4S/c1-20(2)17-11-15(24(25)26)7-10-18(17)23(3)19(20)13-22-21-12-14-5-8-16(27-4)9-6-14;1-5-6(2,3)4/h5-11,13H,12H2,1-4H3;1H3,(H,2,3,4)</moldb-inchi>
  <moldb-inchikey>WVKDWRJKWRIBER-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">478.52</moldb-average-mass>
  <moldb-mono-mass type="decimal">368.1848406</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp nil="true"/>
  <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>CHEM094045</chemdb-id>
  <dsstox-id>DTXSID901004232</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00060631</susdat-id>
  <iupac nil="true"/>
  <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>Organoheterocyclic compounds</superklass>
  <klass>Indoles and derivatives</klass>
  <subklass>Indoles</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0120704</sync-id>
  <structure-inchikey>WVKDWRJKWRIBER-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>800000000000000080000000000000000000000000000000000000000200200000020002080010000000000000004000000000000000000000000000000000008000000000000020000000000300001204000000400000040000010000010240000000100000041000000100000200000110000000008000400048000020000000000000004000000000001000000000000000000021010100000000000000000000080000000000000000000000080000000000000080000040000000000000020000000000000000000000000000000220000000000000420000000000000040004000001000000800501000080000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ����������������!���"���€���`������� ������ ������`�������(�������(�������`�������(������@(������@h�������@h�������@(�������`�������(�������(�������h��������(�������(�������`������@(������@(������@h�������@(������@h�������@h��������*��������*���ÿ����(������� ������`�������`������@h�������@h����������������������������� �	h�	
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	�����������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:38:00Z</structure-indexed-at>
</compound>
