26 29  0  0  1  0  0  0  0  0999 V2000
   26.6870  -20.7306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5683  -20.0954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7943  -20.0837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6637  -22.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4728  -20.7423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5624  -18.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7943  -18.8018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0204  -20.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5800  -22.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4728  -22.0126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3715  -20.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6754  -18.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9189  -18.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0261  -18.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3715  -22.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2876  -20.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9189  -16.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2876  -22.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0087  -16.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6813  -19.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5683  -21.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7885  -21.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7943  -17.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2712  -17.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0654  -22.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8470  -21.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  2  0     0  0
  5 11  1  0     0  0
  6 12  1  0     0  0
  7 13  1  0     0  0
  8 14  1  0     0  0
 10 15  1  0     0  0
 11 16  2  0     0  0
 13 17  1  6     0  0
 15 18  2  0     0  0
 17 19  2  0     0  0
  7 12  1  0     0  0
  9 10  1  0     0  0
 13 14  1  0     0  0
 16 18  1  0     0  0
  1 20  1  1     0  0
  2 21  1  6     0  0
  3 22  1  6     0  0
  7 23  1  1     0  0
 13 24  1  1     0  0
 18 25  1  0     0  0
 25 26  1  0     0  0
M  END
> <ID>
CHEBI:79889

> <NAME>
3-Methoxy-19-nor-17alpha-pregna-1,3,5(10),20-tetraen-17-ol

> <STAR>
2

> <SYNONYM>
17-Vinylestradiol 3-methyl ether

> <FORMULA>
C21H28O2

> <MASS>
312.44580

> <MONOISOTOPIC_MASS>
312.20893

> <CHARGE>
0

> <SMILES>
COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C=C)[C@@H]3CCc2c1

> <INCHI>
InChI=1S/C21H28O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h4,6,8,13,17-19,22H,1,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

> <INCHIKEY>
BFJGDRRSEQORFA-MJCUULBUSA-N

> <KEGG_COMPOUND_ACCESSION>
C15388

$$$$