CDK     1030232203

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723   -0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   -1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -1.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -1.7110    0.0000 C   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
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -1.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -1.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729   -1.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -1.4025    0.0000 C   0  0  1  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
    0.7036   -1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  4  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 11 16  1  0  0  0  0 
 17 14  1  0  0  0  0 
 16 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  6  0  0  0 
 18 21  1  0  0  0  0 
 22 19  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  1  6  0  0  0 
 25 22  1  0  0  0  0 
  7  9  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 24  1  6  0  0  0 
M  END
> <ID>
CHEBI:224462

> <NAME>
Pochonin A

> <STAR>
2

> <IUPAC_NAME>
(4R,6R,8R,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

> <FORMULA>
C18H19ClO6

> <MASS>
366.790

> <MONOISOTOPIC_MASS>
366.08702

> <CHARGE>
0

> <SMILES>
ClC1=C(O)C=C(O)C2=C1CC(=O)C=CCC[C@@H]3[C@@H](C[C@H](OC2=O)C)O3

> <INCHI>
InChI=1S/C18H19ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2,4,8-9,14-15,21-22H,3,5-7H2,1H3/b4-2+/t9-,14-,15-/m1/s1

> <INCHIKEY>
WUSYBKJSCTYKMV-WSLUJDFDSA-N

$$$$