12313272
  CDK     0602212311

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.2142    1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -0.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  2 11  2  0  0  0  0 
  3 13  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  8  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:173886

> <NAME>
(1'R)-Nepetalic acid

> <STAR>
2

> <IUPAC_NAME>
2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carboxylic acid

> <FORMULA>
C10H16O3

> <MASS>
184.235

> <MONOISOTOPIC_MASS>
184.10994

> <CHARGE>
0

> <SMILES>
OC(=O)C1C(CCC1C)C(C)C=O

> <INCHI>
InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)

> <INCHIKEY>
RGTMAXSVLBZNEL-UHFFFAOYSA-N

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