19531 <common-name>Meclocycline sulfosalicylate</common-name> <description nil="true"/> <cas>73816-42-9</cas> <pubchem-id nil="true"/> <chemical-formula>C29H27ClN2O14S</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">2016-05-22T05:14:44Z</created-at> <updated-at type="dateTime">2016-11-09T01:15:48Z</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>OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O.[H][C@]1(O)[C@]2([H])C(=C)C3=C(Cl)C=CC(O)=C3C(=O)C2=C(O)[C@]2(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]12[H]</moldb-smiles> <moldb-formula>C29H27ClN2O14S</moldb-formula> <moldb-inchi>InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26,28-30,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10-,14-,15+,17+,22+;/m1./s1</moldb-inchi> <moldb-inchikey>FYSVKUUNXYGFLA-CCHMMTNSSA-N</moldb-inchikey> <moldb-average-mass type="decimal">695.05</moldb-average-mass> <moldb-mono-mass type="decimal">694.0871524</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>CHEM018426</chemdb-id> <dsstox-id>DTXSID5045596</dsstox-id> <toxcast-id>45596</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac nil="true"/> <moldb-polar-surface-area>182.61</moldb-polar-surface-area> <moldb-refractivity>129.41079999999994</moldb-refractivity> <moldb-polarizability>45.14441349292506</moldb-polarizability> <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count> <moldb-acceptor-count>10</moldb-acceptor-count> <moldb-donor-count>7</moldb-donor-count> <moldb-pka-strongest-acidic>-2.8646485400955326</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>13.727678892664109</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>0.44</moldb-alogps-logp> <moldb-alogps-logs>-3.41</moldb-alogps-logs> <moldb-alogps-solubility>1.87e-01 g/l</moldb-alogps-solubility> </compound>