<?xml version="1.0" encoding="UTF-8"?>
<compound>
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  <common-name>Efaroxan</common-name>
  <description nil="true"/>
  <cas>89197-32-0</cas>
  <pubchem-id>72016</pubchem-id>
  <chemical-formula>C13H16N2O</chemical-formula>
  <weight>216.28</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">2016-05-22T05:02:15Z</created-at>
  <updated-at type="dateTime">2026-08-19T00:24:56Z</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>CCC1(CC2=CC=CC=C2O1)C1=NCCN1</moldb-smiles>
  <moldb-formula>C13H16N2O</moldb-formula>
  <moldb-inchi>InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)</moldb-inchi>
  <moldb-inchikey>RATZLMXRALDSJW-UHFFFAOYSA-N</moldb-inchikey>
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  <moldb-mono-mass type="decimal">216.126263143</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>1.7</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>CHEM018161</chemdb-id>
  <dsstox-id>DTXSID8045149</dsstox-id>
  <toxcast-id>45149</toxcast-id>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00124896</susdat-id>
  <iupac>2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole</iupac>
  <moldb-polar-surface-area>33.620000000000005</moldb-polar-surface-area>
  <moldb-refractivity>62.601700000000015</moldb-refractivity>
  <moldb-polarizability>24.17042594079689</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>3</moldb-acceptor-count>
  <moldb-donor-count>1</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>9.058610955510742</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>3</moldb-number-of-rings>
  <moldb-alogps-logp>2.98</moldb-alogps-logp>
  <moldb-alogps-logs>-2.50</moldb-alogps-logs>
  <moldb-alogps-solubility>6.81e-01 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organoheterocyclic compounds</superklass>
  <klass>Coumarans</klass>
  <subklass nil="true"/>
  <paper-count type="integer">201</paper-count>
  <sync-id>CED0015230</sync-id>
  <structure-inchikey>RATZLMXRALDSJW-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>804000000000000000000000000000000000010000001000000002004040000000000000002000000000000000000000000000000000000000000000000000000000000000000000800000000000100000800000000000000080000000000080000000004000000000020008000000000040000000000000000048000000800000200000000000000000000108000000080001000000200000000000000001000000080000000000000000000000004000000000000000000000000000000000000000000000000000000008000000000200000000000000000000000000082040000000400000000000000000000400000010000000</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�	
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  <structure-indexed-at type="dateTime">2026-09-19T04:07:32Z</structure-indexed-at>
</compound>
