Marvin  06090814422D          

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    0.7145    0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  8  2  0  0  0  0
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 14 12  2  0  0  0  0
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 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 22 18  1  0  0  0  0
 21 20  2  0  0  0  0
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 23 22  2  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <ID>
CHEBI:50122

> <NAME>
rosiglitazone

> <STAR>
3

> <SYNONYM>
BRL-49653; 5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione

> <IUPAC_NAME>
5-(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione

> <INN>
rosiglitazonum; rosiglitazone; rosiglitazona

> <FORMULA>
C18H19N3O3S

> <MASS>
357.42700

> <MONOISOTOPIC_MASS>
357.11471

> <CHARGE>
0

> <SMILES>
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1

> <INCHI>
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)

> <INCHIKEY>
YASAKCUCGLMORW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7082202

> <CAS_REGISTRY_NUMBER>
122320-73-4

> <CHEMIDPLUS>
122320-73-4

> <DRUGBANK_ACCESSION>
DB00412

> <LINCS_ACCESSION>
LSM-1949

> <WIKIPEDIA_ACCESSION>
Rosiglitazone

> <PUBMED_CITATION>
17259370; 30225267; 31936729; 32234642; 33650786; 33746608

$$$$