CDK     1030232201

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.8594    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    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
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   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 
  2  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  6  0  0  0 
 16 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:214633

> <NAME>
Hymenoic acid

> <STAR>
2

> <IUPAC_NAME>
4-[(E,6S)-6-carboxyhept-2-en-2-yl]cyclohexane-1-carboxylic acid

> <FORMULA>
C15H24O4

> <MASS>
268.353

> <MONOISOTOPIC_MASS>
268.16746

> <CHARGE>
0

> <SMILES>
O=C(O)C1CCC(/C(=C/CC[C@@H](C(=O)O)C)/C)CC1

> <INCHI>
InChI=1S/C15H24O4/c1-10(4-3-5-11(2)14(16)17)12-6-8-13(9-7-12)15(18)19/h4,11-13H,3,5-9H2,1-2H3,(H,16,17)(H,18,19)/b10-4+/t11-,12?,13?/m0/s1

> <INCHIKEY>
LTNNRLSIPOPBOC-AIPMOWSPSA-N

$$$$