<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">335676</id>
  <title nil="true"/>
  <common-name>7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>4357292</pubchem-id>
  <chemical-formula>C23H24N4O5S</chemical-formula>
  <weight>468.5</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">2026-08-30T17:54:10Z</created-at>
  <updated-at type="dateTime">2026-08-30T17:54:10Z</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>CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C(=CC=CN4C3=O)C)N(C2=N)CCOCCO</moldb-smiles>
  <moldb-formula>C23H24N4O5S</moldb-formula>
  <moldb-inchi>InChI=1S/C23H24N4O5S/c1-15-5-7-17(8-6-15)33(30,31)19-14-18-22(26(20(19)24)10-12-32-13-11-28)25-21-16(2)4-3-9-27(21)23(18)29/h3-9,14,24,28H,10-13H2,1-2H3</moldb-inchi>
  <moldb-inchikey>LZQLREGEZNQLDY-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal" nil="true"/>
  <moldb-mono-mass type="decimal">468.1467411</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>0.9</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>CHEM331569</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>7-[2-(2-hydroxyethoxy)ethyl]-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one</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>Pyridopyrimidines</klass>
  <subklass>Pyrido[2,3-d]pyrimidines</subklass>
  <paper-count type="integer" nil="true"/>
  <sync-id>CED0286145</sync-id>
  <structure-inchikey>LZQLREGEZNQLDY-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>40000000000001000800100000000010000000000000000000002001000000000000000000021000000020000002000800000000000000000004000000080000000000000000010000080000140000024000000001100001000000000000000000000210000080000000010100000000000000100000000000000000100004000000040040000800400000000004000000000000000000001000000000000000000000000000000040040080100000000000000000000080000000000000000000000100000000000800800000000002000108000002000000200000000000000000100000003200040000000000080000000000040000083000000000000</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���������	���
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  <structure-indexed-at type="dateTime">2026-09-19T05:37:20Z</structure-indexed-at>
</compound>
