20634 <common-name>SSR126768</common-name> <description nil="true"/> <cas>NOCAS_47379</cas> <pubchem-id>10461270</pubchem-id> <chemical-formula>C33H32Cl3N3O4</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">2016-05-22T06:14:30Z</created-at> <updated-at type="dateTime">2026-04-03T01:23:07Z</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>Cl.CCN(CC1=CN=CC=C1)C(=O)C1=C(C(Cl)=CC=C1)[C@]1(C)C(=O)N(CC2=C(OC)C=C(OC)C=C2)C2=C1C=C(Cl)C=C2</moldb-smiles> <moldb-formula>C33H32Cl3N3O4</moldb-formula> <moldb-inchi>InChI=1S/C33H31Cl2N3O4.ClH/c1-5-37(19-21-8-7-15-36-18-21)31(39)25-9-6-10-27(35)30(25)33(2)26-16-23(34)12-14-28(26)38(32(33)40)20-22-11-13-24(41-3)17-29(22)42-4;/h6-18H,5,19-20H2,1-4H3;1H/t33-;/m1./s1</moldb-inchi> <moldb-inchikey>DRQOXZJWZHECAP-MGDILKBHSA-N</moldb-inchikey> <moldb-average-mass type="decimal">640.99</moldb-average-mass> <moldb-mono-mass type="decimal">639.1458396</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>CHEM019529</chemdb-id> <dsstox-id>DTXSID0047379</dsstox-id> <toxcast-id>47379</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00015635</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>71.97000000000001</moldb-polar-surface-area> <moldb-refractivity>164.97549999999998</moldb-refractivity> <moldb-polarizability>61.9329317598126</moldb-polarizability> <moldb-rotatable-bond-count>9</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>4.814359312969346</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>5.80</moldb-alogps-logp> <moldb-alogps-logs>-6.20</moldb-alogps-logs> <moldb-alogps-solubility>3.79e-04 g/l</moldb-alogps-solubility> </compound>