<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">310974</id>
  <title nil="true"/>
  <common-name>8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>3053917</pubchem-id>
  <chemical-formula>C18H16ClNS</chemical-formula>
  <weight>313.8</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">2026-08-29T06:46:47Z</created-at>
  <updated-at type="dateTime">2026-08-29T06:46:47Z</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>CC1C(C2=C(CN1)C3=C(S2)C=CC(=C3)Cl)C4=CC=CC=C4</moldb-smiles>
  <moldb-formula>C18H16ClNS</moldb-formula>
  <moldb-inchi>InChI=1S/C18H16ClNS/c1-11-17(12-5-3-2-4-6-12)18-15(10-20-11)14-9-13(19)7-8-16(14)21-18/h2-9,11,17,20H,10H2,1H3</moldb-inchi>
  <moldb-inchikey>CXJDSTYKURUEDT-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">313.0691984</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4.9</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>CHEM306867</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>8-chloro-3-methyl-4-phenyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine</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>Organoheterocyclic compounds</superklass>
  <klass>Thienopyridines</klass>
  <subklass nil="true"/>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0261938</sync-id>
  <structure-inchikey>CXJDSTYKURUEDT-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>20240000000000000000024000000000000800200000000000000000200000000000000400000040000000000000000040000000000000000000000004000000000000000000000000000100000000010000000000000000000000000800000000000001004000000000200000000000000000000001000000000400000008000002000000000001000040001000000000000000000010000000400000000000c0000080000000000000000040000000000001000000000000000000000001000000000000001002010000000000000008200000000000000000000000000000040000000000100000000000000000000000800000000</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�
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���������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T05:18:13Z</structure-indexed-at>
</compound>
