11722830
  CDK     1222211049

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1021   -2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542   -2.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7362    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2212    1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254   -0.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0416    1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -0.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5266    2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8320    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6524    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
  2 20  2  0  0  0  0 
  3 21  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:188758

> <NAME>
Chaetomellic acid A anhydride

> <STAR>
2

> <IUPAC_NAME>
3-methyl-4-tetradecyluran-2,5-dione

> <FORMULA>
C19H32O3

> <MASS>
308.462

> <MONOISOTOPIC_MASS>
308.23514

> <CHARGE>
0

> <SMILES>
O1C(=O)C(CCCCCCCCCCCCCC)=C(C1=O)C

> <INCHI>
InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18(20)22-19(17)21/h3-15H2,1-2H3

> <INCHIKEY>
MTXAAHDAKIGAJG-UHFFFAOYSA-N

$$$$