CDK     1030232202

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.4832   -3.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -2.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2822   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.2330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7347   -0.6900    0.0000 C   0  0  0  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
    3.5552   -0.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -0.0770    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
    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 
  5  8  1  0  0  0  0 
  9  7  1  0  0  0  0 
  8 10  2  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  1  0  0  0 
 12 13  1  0  0  0  0 
  5  7  1  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:220848

> <NAME>
4-epi-Ethiosolide

> <STAR>
2

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

> <FORMULA>
C9H10O4

> <MASS>
182.175

> <MONOISOTOPIC_MASS>
182.05791

> <CHARGE>
0

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

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

> <INCHIKEY>
USWKEJMURBWWQX-FSDSQADBSA-N

$$$$