566940
  CDK     0602212311

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0584   -5.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584   -3.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -2.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -1.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378    1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    2.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    4.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    5.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  2  6  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:173893

> <NAME>
2-Tetradecylcyclobutanone

> <STAR>
2

> <IUPAC_NAME>
2-tetradecylcyclobutan-1-one

> <FORMULA>
C18H34O

> <MASS>
266.469

> <MONOISOTOPIC_MASS>
266.26097

> <CHARGE>
0

> <SMILES>
O=C1C(CC1)CCCCCCCCCCCCCC

> <INCHI>
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h17H,2-16H2,1H3

> <INCHIKEY>
HTZLOIBLMXPDGR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
35493-47-1

> <CHEMIDPLUS>
35493-47-1

$$$$