CDK     1029232200

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.4304    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  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   -0.4125    0.0000 C   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
    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
   -0.7145    0.0000    0.0000 O   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
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0000    0.0000 O   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
   -0.7145   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8876    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 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  7  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 22  2  0  0  0  0 
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
> <ID>
CHEBI:202376

> <NAME>
Griseulin

> <STAR>
2

> <IUPAC_NAME>
4-methoxy-3,5-dimethyl-6-[(1E,3E)-3-methyl-4-(4-nitrophenyl)buta-1,3-dienyl]pyran-2-one

> <FORMULA>
C19H19NO5

> <MASS>
341.363

> <MONOISOTOPIC_MASS>
341.12632

> <CHARGE>
0

> <SMILES>
O=[N+]([O-])C1=CC=C(/C=C(/C=C/C=2OC(=O)C(C)=C(C2C)OC)\C)C=C1

> <INCHI>
InChI=1S/C19H19NO5/c1-12(11-15-6-8-16(9-7-15)20(22)23)5-10-17-13(2)18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b10-5+,12-11+

> <INCHIKEY>
ALSKMEGPUHHNOM-WKWSCTOISA-N

$$$$