62901
  CDK     0602212311

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9411    1.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -1.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
  2 16  1  0  0  0  0 
  3 12  2  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 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
M  END
> <ID>
CHEBI:174156

> <NAME>
Octyl 2-furoate

> <STAR>
2

> <IUPAC_NAME>
octyl uran-2-carboxylate

> <FORMULA>
C13H20O3

> <MASS>
224.300

> <MONOISOTOPIC_MASS>
224.14124

> <CHARGE>
0

> <SMILES>
O(CCCCCCCC)C(=O)C=1OC=CC1

> <INCHI>
InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3

> <INCHIKEY>
WVTHGLPXSATJHZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
39251-88-2

> <CHEMIDPLUS>
39251-88-2

$$$$