Marvin  10141014362D          

 25 28  0  0  1  0            999 V2000
    5.8113   -7.6064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1009   -8.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5447   -8.0189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2321   -7.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2321   -6.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8113   -6.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -8.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -8.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -6.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113   -9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -7.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -7.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   -5.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905   -9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -8.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -8.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -7.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113   -8.4772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -8.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -9.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113  -10.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168   -6.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017   -7.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168   -7.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   -5.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2  1  1  0  0  0  0
  1 18  1  6  0  0  0
  3  1  1  0  0  0  0
  8  2  1  0  0  0  0
  2 11  1  1  0  0  0
 12  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  3 17  1  1  0  0  0
  4 19  1  6  0  0  0
  9  5  1  0  0  0  0
  5 13  1  1  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 14  8  2  0  0  0  0
 10  8  1  0  0  0  0
 21 10  2  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 20 16  2  0  0  0  0
 22  5  1  0  0  0  0
  4  5  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24 23  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <ID>
CHEBI:4953

> <NAME>
exemestane

> <DEFINITION>
A 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer.

> <STAR>
3

> <SYNONYM>
Exemestane; 6-methyleneandrosta-1,4-diene-3,17-dione

> <IUPAC_NAME>
6-methylideneandrosta-1,4-diene-3,17-dione

> <INN>
exemestanum; exemestano; exemestane

> <FORMULA>
C20H24O2

> <MASS>
296.40340

> <MONOISOTOPIC_MASS>
296.17763

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]

> <INCHI>
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1

> <INCHIKEY>
BFYIZQONLCFLEV-DAELLWKTSA-N

> <CAS_REGISTRY_NUMBER>
107868-30-4

> <REAXYS_REGISTRY_NUMBER>
6609645

> <CHEMIDPLUS>
107868-30-4

> <DRUGBANK_ACCESSION>
DB00990

> <KEGG_COMPOUND_ACCESSION>
C08162

> <KEGG_DRUG_ACCESSION>
D00963

> <WIKIPEDIA_ACCESSION>
Exemestane

> <PUBMED_CITATION>
10882163

$$$$