CDK     1029232203

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.0013    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.6500    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
    5.0013   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.4750    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  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.8875    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
    4.2869   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.7125    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
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.1250    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 
  3  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
 11  7  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  1  0  0  0 
 11 15  1  0  0  0  0 
 12 16  2  0  0  0  0 
 12 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 15 20  2  0  0  0  0 
 15 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 24  2  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  2  0  0  0  0 
 22 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 26 30  2  0  0  0  0 
  7 10  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END
> <ID>
CHEBI:204509

> <NAME>
Berkeleyamide C

> <STAR>
2

> <IUPAC_NAME>
[[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxopyridin-2-yl]-phenylmethyl] acetate

> <FORMULA>
C22H26N2O6

> <MASS>
414.458

> <MONOISOTOPIC_MASS>
414.17909

> <CHARGE>
0

> <SMILES>
O=C1C(C(=O)NC(=O)CC(C)C)=CN(CCO)C(=C1)[C@@H](OC(=O)C)C2=CC=CC=C2

> <INCHI>
InChI=1S/C22H26N2O6/c1-14(2)11-20(28)23-22(29)17-13-24(9-10-25)18(12-19(17)27)21(30-15(3)26)16-7-5-4-6-8-16/h4-8,12-14,21,25H,9-11H2,1-3H3,(H,23,28,29)/t21-/m0/s1

> <INCHIKEY>
SORSUPGCQWSYDP-NRFANRHFSA-N

$$$$