Marvin  08101216092D          

 16 17  0  0  1  0            999 V2000
    9.3554   -6.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   -6.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5111   -4.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7615   -5.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7615   -4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679   -4.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246   -4.7200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3100   -3.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100   -4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5956   -4.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679   -3.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410   -5.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6947   -5.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4916   -5.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441   -5.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  3  6  1  0  0  0  0
  7 13  1  0  0  0  0
 13  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2 14  1  0  0  0  0
 14  3  1  0  0  0  0
 13  4  1  1  0  0  0
 14  4  1  1  0  0  0
  4  5  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  1  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  1  0  0  0
M  END
> <ID>
CHEBI:67115

> <NAME>
ecgonone methyl ester

> <DEFINITION>
The methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone).

> <STAR>
3

> <IUPAC_NAME>
methyl (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

> <FORMULA>
C10H15NO3

> <MASS>
197.23100

> <MONOISOTOPIC_MASS>
197.10519

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@]([H])([C@H](C(=O)C1)C(=O)OC)N2C

> <INCHI>
InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/t6-,7+,9+/m0/s1

> <INCHIKEY>
WXEMSGQRTGSYOG-LKEWCRSYSA-N

> <REAXYS_REGISTRY_NUMBER>
7204103

$$$$