CDK     1029232202

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.0153    1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952    0.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -0.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2029   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3222   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.2330    0.0000 O   0  0  0  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
    2.6578   -2.1582    0.0000 O   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 
  2  4  1  0  0  0  0 
  5  3  1  6  0  0  0 
  4  6  2  0  0  0  0 
  7  4  1  6  0  0  0 
  8  5  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  6  0  0  0 
  9 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  5  7  1  0  0  0  0 
  9 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:204077

> <NAME>
Xylobovide

> <STAR>
2

> <IUPAC_NAME>
(3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-uro[3,4-b]uran-2,4-dione

> <FORMULA>
C9H10O4

> <MASS>
182.175

> <MONOISOTOPIC_MASS>
182.05791

> <CHARGE>
0

> <SMILES>
O=C1O[C@H]2[C@H](OC([C@H]2C1=C)=O)CC

> <INCHI>
InChI=1S/C9H10O4/c1-3-5-7-6(9(11)12-5)4(2)8(10)13-7/h5-7H,2-3H2,1H3/t5-,6+,7+/m1/s1

> <INCHIKEY>
BHRJNZZWSGMQLJ-VQVTYTSYSA-N

$$$$