<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">19897</id>
  <title nil="true"/>
  <common-name>Guanoxan</common-name>
  <description nil="true"/>
  <cas>2165-19-7</cas>
  <pubchem-id>16564</pubchem-id>
  <chemical-formula>C10H13N3O2</chemical-formula>
  <weight>207.23</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">2016-05-22T05:32:20Z</created-at>
  <updated-at type="dateTime">2026-08-18T00:17:57Z</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>DB13211</drugbank-id>
  <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>NC(=N)NCC1COC2=CC=CC=C2O1</moldb-smiles>
  <moldb-formula>C10H13N3O2</moldb-formula>
  <moldb-inchi>InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)</moldb-inchi>
  <moldb-inchikey>HIUVKVDQFXDZHU-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">207.233</moldb-average-mass>
  <moldb-mono-mass type="decimal">207.100776671</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>0.42</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>15704</chemspider-id>
  <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>CHEM018792</chemdb-id>
  <dsstox-id>DTXSID3046166</dsstox-id>
  <toxcast-id>46166</toxcast-id>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00007706</susdat-id>
  <iupac>N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]guanidine</iupac>
  <moldb-polar-surface-area>80.36000000000001</moldb-polar-surface-area>
  <moldb-refractivity>65.35</moldb-refractivity>
  <moldb-polarizability>21.529871738745392</moldb-polarizability>
  <moldb-rotatable-bond-count>2</moldb-rotatable-bond-count>
  <moldb-acceptor-count>5</moldb-acceptor-count>
  <moldb-donor-count>3</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic>11.992470514861912</moldb-pka-strongest-basic>
  <moldb-physiological-charge>1</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>0.10</moldb-alogps-logp>
  <moldb-alogps-logs>-2.19</moldb-alogps-logs>
  <moldb-alogps-solubility>1.33e+00 g/l</moldb-alogps-solubility>
  <kingdom>Organic compounds</kingdom>
  <superklass>Organoheterocyclic compounds</superklass>
  <klass>Benzodioxanes</klass>
  <subklass>Benzo-1,4-dioxanes</subklass>
  <paper-count type="integer">91</paper-count>
  <sync-id>CED0019556</sync-id>
  <structure-inchikey>HIUVKVDQFXDZHU-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>2000800000000000000800000000000004000000000100000000000000000000000000000000000000000000200000400000000000000000000000000000000000000000000100000000800000000000000000000002000000000000010000000000002000000002000000020000000000000000000000100000000000000000800080000000000080001000000100000000000000000000000000000000000000000000080101000000000000100000004000000000000000000000000000000808000000010000000000000000000000000200000000000000000000000000000050000000400010000000000000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���h��������(�������h��������h��������`�������`�������`�������(������@(������@h�������@h�������@h�������@h�������@(�������(�������� ��(��� �������������� �	h�	
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  <structure-indexed-at type="dateTime">2026-09-19T04:07:51Z</structure-indexed-at>
</compound>
