<?xml version="1.0" encoding="UTF-8"?>
<compound>
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  <common-name>2-[[Butyl(2-hydroxyethyl)amino]methyl]-1,2-benzisothiazol-3(2H)-one</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>16205559</pubchem-id>
  <chemical-formula>C14H20N2O2S</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">2026-04-05T05:36:11Z</created-at>
  <updated-at type="dateTime">2026-04-05T05:36:11Z</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>CCCCN(CCO)CN1SC2=CC=CC=C2C1=O</moldb-smiles>
  <moldb-formula>C14H20N2O2S</moldb-formula>
  <moldb-inchi>InChI=1/C14H20N2O2S/c1-2-3-8-15(9-10-17)11-16-14(18)12-6-4-5-7-13(12)19-16/h4-7,17H,2-3,8-11H2,1H3</moldb-inchi>
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  <moldb-average-mass type="decimal">280.39</moldb-average-mass>
  <moldb-mono-mass type="decimal">280.1245489</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>CHEM093801</chemdb-id>
  <dsstox-id>DTXSID401005392</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00060354</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>Benzothiazoles</klass>
  <subklass nil="true"/>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0126332</sync-id>
  <structure-inchikey>BCPAKTYJFVPOQQ-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>8020000000000800000000000000000020000000000000002000000300000000002000020000000080000000000000000000000000004004040000080000000000000000000010000000000008020000010000000000000000000000000004020010000004000000000004400000000000100000000000000000000000000000040000000800000000000000000000000000100000000000000000000000000000000001000040000080008000000000000000000000000000000000000000000040400000000000000000000000000000000000000000200000000000000000000000000000040000000010000010021000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`�������`�������`�������`������� ������`�������`�������`�������`������@(������@(������@(������@h�������@h�������@h�������@h�������@(������@(�������(�������������������������������	�	
h�
�h���h��h��h���h���h���h���(��	h���h�B�����	
�������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:37:49Z</structure-indexed-at>
</compound>
