327520 <common-name>3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propane-1,2-diol</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>3045680</pubchem-id> <chemical-formula>C21H25ClN2O2S</chemical-formula> <weight>405</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">2026-08-30T06:44:47Z</created-at> <updated-at type="dateTime">2026-08-30T06:44:47Z</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>C1CN(CCN1CC(CO)O)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl</moldb-smiles> <moldb-formula>C21H25ClN2O2S</moldb-formula> <moldb-inchi>InChI=1S/C21H25ClN2O2S/c22-16-5-6-21-18(12-16)19(11-15-3-1-2-4-20(15)27-21)24-9-7-23(8-10-24)13-17(26)14-25/h1-6,12,17,19,25-26H,7-11,13-14H2</moldb-inchi> <moldb-inchikey>WLIANSZDKAKAOH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">404.1325269</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3</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>CHEM323413</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>3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propane-1,2-diol</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>Benzothiepins</klass> <subklass>Dibenzothiepins</subklass> <paper-count type="integer" nil="true"/> <sync-id>CED0278127</sync-id> <structure-inchikey>WLIANSZDKAKAOH-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000020800000000000000000000400000000400082110000000000000000000000000000000000000400040000000000000000000020000000000000000000400000000000000000000000000010000000000000000080000000000000010080000000000000100000000000020100040000000800000000101000000000080000800000000000000040000000000100000000080000000000000000008008000000000000080001000000000000000000008040400000000000000000000040000000001000000000000010000008000000800200000000010000000000000002000040000000000020000000000000400000000000000208</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���h���h���h����������� h���h�B������������������ ������ �����������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:30:50Z</structure-indexed-at> </compound>