Marvin  10191212102D          

 25 28  0  0  1  0            999 V2000
   14.9896   -8.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589   -9.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9896   -8.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367   -9.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589  -10.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7008   -7.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367  -10.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5675   -8.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9479  -10.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5675  -10.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8563   -9.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8563  -10.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1451  -10.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589   -8.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4119   -7.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4538   -9.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1965   -7.9132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4119   -8.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4120   -8.9631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1966   -9.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6815   -8.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1965   -7.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9110   -6.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6255   -6.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9110   -7.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
  2 14  1  1  0  0  0
 18 15  1  1  0  0  0
  2 19  1  0  0  0  0
 19 16  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 17 25  1  1  0  0  0
M  END
> <ID>
CHEBI:70708

> <NAME>
dienogest

> <DEFINITION>
A steroid hormone that is 17β-hydroxy-3-oxoestra-4,9-diene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive.

> <STAR>
3

> <SYNONYM>
17alpha-Cyanomethyl-17beta-hydroxyestra-4,9(10)-dien-3-one; (17-hydroxy-3-oxoestra-4,9-dien-17beta-yl)acetonitrile

> <IUPAC_NAME>
[(17beta)-17-hydroxy-3-oxoestra-4,9-dien-17-yl]acetonitrile

> <INN>
dienogestum; dienogest; dienogest; dienogest

> <FORMULA>
C20H25NO2

> <MASS>
311.41800

> <MONOISOTOPIC_MASS>
311.18853

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)CC#N

> <INCHI>
InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1

> <INCHIKEY>
AZFLJNIPTRTECV-FUMNGEBKSA-N

> <CAS_REGISTRY_NUMBER>
65928-58-7

> <REAXYS_REGISTRY_NUMBER>
5763925

> <CHEMIDPLUS>
65928-58-7

> <KEGG_DRUG_ACCESSION>
D03799

> <WIKIPEDIA_ACCESSION>
Dienogest

> <PUBMED_CITATION>
21681516; 22003899; 22067805; 22130322; 22149760; 22160205; 22169052; 22264663; 22322156; 22364708; 22366992; 22413833; 22445438; 22459918; 22515510; 22571602; 22876102; 22878119; 23003209

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