CDK     1030232203

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.2870    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 O   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
    0.7145    0.8250    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
  2  1  1  6  0  0  0 
  3  2  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  1  1  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  1  0  0  0 
  8  4  1  0  0  0  0 
  6  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
  8 11  1  6  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
M  END
> <ID>
CHEBI:227618

> <NAME>
Aspergone O

> <STAR>
2

> <IUPAC_NAME>
(1R,2S,3S,4R)-3-chloro-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]cyclohex-5-ene-1,2,4-triol

> <FORMULA>
C10H15ClO4

> <MASS>
234.680

> <MONOISOTOPIC_MASS>
234.06589

> <CHARGE>
0

> <SMILES>
Cl[C@H]1[C@H](O)C(=C(/C=C/C)[C@H]([C@@H]1O)O)CO

> <INCHI>
InChI=1S/C10H15ClO4/c1-2-3-5-6(4-12)8(13)7(11)10(15)9(5)14/h2-3,7-10,12-15H,4H2,1H3/b3-2+/t7-,8+,9+,10+/m0/s1

> <INCHIKEY>
BBSVWCUYQGBLHU-PPVMYRAKSA-N

$$$$