CDK     1030232201

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.3722    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    0.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2696    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -0.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  7  4  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  1  0  0  0 
  5 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  1  6  0  0  0 
  8 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:215411

> <NAME>
Similin C

> <STAR>
2

> <IUPAC_NAME>
(4R,5R)-3-butan-2-yl-2,5-diethyl-4-hydroxy-5-methylcyclopent-2-en-1-one

> <FORMULA>
C14H24O2

> <MASS>
224.344

> <MONOISOTOPIC_MASS>
224.17763

> <CHARGE>
0

> <SMILES>
O=C1C(=C(C(CC)C)[C@H]([C@]1(CC)C)O)CC

> <INCHI>
InChI=1S/C14H24O2/c1-6-9(4)11-10(7-2)12(15)14(5,8-3)13(11)16/h9,13,16H,6-8H2,1-5H3/t9?,13-,14+/m1/s1

> <INCHIKEY>
IIWDJOXUWUASCX-CTWBKRIHSA-N

$$$$