CDK     1028232202

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.5738   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7173    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0029    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4318    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 O   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
    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
    3.5724    0.8250    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
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    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 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  6  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  6  0  0  0 
  7 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 14 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
  6  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  END
> <ID>
CHEBI:199265

> <NAME>
Gliocladride

> <STAR>
2

> <IUPAC_NAME>
(3S,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methyl]-6-methylpiperazine-2,5-dione

> <FORMULA>
C22H30N2O3

> <MASS>
370.493

> <MONOISOTOPIC_MASS>
370.22564

> <CHARGE>
0

> <SMILES>
O=C1N[C@H](C(=O)N[C@H]1CC2=CC=C(OC/C=C(/CCC=C(C)C)\C)C=C2)C

> <INCHI>
InChI=1S/C22H30N2O3/c1-15(2)6-5-7-16(3)12-13-27-19-10-8-18(9-11-19)14-20-22(26)23-17(4)21(25)24-20/h6,8-12,17,20H,5,7,13-14H2,1-4H3,(H,23,26)(H,24,25)/b16-12+/t17-,20-/m0/s1

> <INCHIKEY>
WNQHFIWBXDAPMW-YSDUMNIHSA-N

$$$$