20615 <common-name>SSR240612</common-name> <description nil="true"/> <cas>NOCAS_47351</cas> <pubchem-id nil="true"/> <chemical-formula>C42H53ClN4O7S</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">2016-05-22T06:12:45Z</created-at> <updated-at type="dateTime">2016-11-09T01:16:00Z</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.[H][C@](CC(O)=N[C@]([H])(CC1=CC=C(CN2[C@@]([H])(C)CCC[C@@]2([H])C)C=C1)C(=O)N(C)C(C)C)(NS(=O)(=O)C1=CC2=CC=C(OC)C=C2C=C1)C1=CC2=C(OCO2)C=C1</moldb-smiles> <moldb-formula>C42H53ClN4O7S</moldb-formula> <moldb-inchi>InChI=1S/C42H52N4O7S.ClH/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36;/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47);1H/t28-,29+,37-,38-;/m1./s1</moldb-inchi> <moldb-inchikey>GLHHFOSVBQQNAW-GDYXXZBVSA-N</moldb-inchikey> <moldb-average-mass type="decimal">793.42</moldb-average-mass> <moldb-mono-mass type="decimal">792.3323489</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>CHEM019510</chemdb-id> <dsstox-id>DTXSID2047351</dsstox-id> <toxcast-id>47351</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>130.0</moldb-polar-surface-area> <moldb-refractivity>209.6031000000001</moldb-refractivity> <moldb-polarizability>83.40420502180291</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>9</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>5.053028903004188</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>9.4585208327338</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>6</moldb-number-of-rings> <moldb-alogps-logp>5.36</moldb-alogps-logp> <moldb-alogps-logs>-6.10</moldb-alogps-logs> <moldb-alogps-solubility>6.07e-04 g/l</moldb-alogps-solubility> </compound>