<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">97249</id>
  <title nil="true"/>
  <common-name>2-[(4H-1,3-benzodioxin-6-ylmethylhydrazono)methyl]-1,3,3-trimethyl-3H-indolium methyl sulphate</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id nil="true"/>
  <chemical-formula>C21H24N3O2</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">2026-04-05T05:11:01Z</created-at>
  <updated-at type="dateTime">2026-04-05T05:11:01Z</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.C[N+]1=C(C=NNCC2=CC3=C(OCOC3)C=C2)C(C)(C)C2=CC=CC=C12</moldb-smiles>
  <moldb-formula>C21H24N3O2</moldb-formula>
  <moldb-inchi>InChI=1/C21H24N3O2.CH4O4S/c1-21(2)17-7-5-6-8-18(17)23(3)20(21)12-22-24(4)16-9-10-19-15(11-16)13-25-14-26-19;1-5-6(2,3)4/h5-12H,13-14H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1</moldb-inchi>
  <moldb-inchikey>AUFGNIVTCFUDPJ-UHFFFAOYSA-M</moldb-inchikey>
  <moldb-average-mass type="decimal">461.53</moldb-average-mass>
  <moldb-mono-mass type="decimal">350.186852</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>CHEM093142</chemdb-id>
  <dsstox-id>DTXSID70228239</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00059533</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>CED0178007</sync-id>
  <structure-inchikey>CBFPKHAGTTYSPC-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>810800000000000000002000000000000000020000010000000000000200000000020000000000200000000000400001000000000000001000000000000000000000410000000020800040000300001004000000000000800000080000000040000080100000000000020000020000000000200000108010000848080000800000000000000080000000000100000000080000000221000000040000000004000000080000000000000000000800080000000000000000000000000820000008000000000000000004000000000000000220000010000080040008000000001040000000400000000000000000080000000000002010</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ���������������� ���"���€���`������� ������ ����� "���ÿ���(�������(�������`������ *��������(�������h��������(�������h��������`������@(������@h�������@(������@(�������(�������`������� ������`������@h�������@h�������� ������`�������`������@(������@h�������@h�������@h�������@h�������@(����������������������������(��	 	
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  <structure-indexed-at type="dateTime">2026-09-19T04:37:29Z</structure-indexed-at>
</compound>
