25556 <common-name>Simulansamide</common-name> <description nil="true"/> <cas>176713-29-4</cas> <pubchem-id nil="true"/> <chemical-formula>C22H23NO6</chemical-formula> <weight nil="true"/> <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">2016-05-25T21:42:27Z</created-at> <updated-at type="dateTime">2016-11-09T01:17:53Z</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>COC1=C(OC)C=C2C(C=CC(C3=C(O)C(OC)=C(OC)C=C3)=C2N(C)C=O)=C1</moldb-smiles> <moldb-formula>C22H23NO6</moldb-formula> <moldb-inchi>InChI=1S/C22H23NO6/c1-23(12-24)20-14(15-8-9-17(26-2)22(29-5)21(15)25)7-6-13-10-18(27-3)19(28-4)11-16(13)20/h6-12,25H,1-5H3</moldb-inchi> <moldb-inchikey>QNIQCCMVUPVMMU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">397.4211</moldb-average-mass> <moldb-mono-mass type="decimal">397.152537473</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM024451</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 nil="true"/> <moldb-polar-surface-area>77.46000000000002</moldb-polar-surface-area> <moldb-refractivity>108.96649999999997</moldb-refractivity> <moldb-polarizability>41.867997204539385</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>9.560521876870073</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-3.81352951945763</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>3</moldb-number-of-rings> <moldb-alogps-logp>3.44</moldb-alogps-logp> <moldb-alogps-logs>-4.44</moldb-alogps-logs> <moldb-alogps-solubility>1.43e-02 g/l</moldb-alogps-solubility> </compound>