CDK     1029232200

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6051   -0.5624    0.0000 O   0  0  0  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
    3.4491    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -0.3355    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
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.5025    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
    1.2033   -0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -0.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:201622

> <NAME>
Secolongifolenediol

> <STAR>
2

> <IUPAC_NAME>
2-[(1R,6R,9S)-8-(hydroxymethyl)-1,5,5-trimethyl-9-bicyclo[4.2.1]non-7-enyl]ethanol

> <FORMULA>
C15H26O2

> <MASS>
238.371

> <MONOISOTOPIC_MASS>
238.19328

> <CHARGE>
0

> <SMILES>
OCC1=CC2C(CCCC1(C2CCO)C)(C)C

> <INCHI>
InChI=1S/C15H26O2/c1-14(2)6-4-7-15(3)11(10-17)9-13(14)12(15)5-8-16/h9,12-13,16-17H,4-8,10H2,1-3H3

> <INCHIKEY>
RYUMBZJZMMNHTP-UHFFFAOYSA-N

$$$$