Marvin  01271215292D          

 23 23  0  0  0  0            999 V2000
    9.8791   -7.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791   -8.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645   -7.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1645   -9.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -7.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   -8.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -9.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -8.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -9.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -9.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487   -9.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -7.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -7.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -7.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3080   -7.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7369   -7.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -7.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1659   -7.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0225   -6.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514   -6.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  2  0  0  0  0
  1 16  1  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  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <ID>
CHEBI:63773

> <NAME>
4-[4-(3,5-dioxohexyl)phenylcarbamoyl]butyric acid

> <DEFINITION>
A carbamoyl derivative of butyric acid which includes a 1,3-diketone functionality.

> <STAR>
3

> <IUPAC_NAME>
5-{[4-(3,5-dioxohexyl)phenyl]amino}-5-oxopentanoic acid

> <FORMULA>
C17H21NO5

> <MASS>
319.35230

> <MONOISOTOPIC_MASS>
319.14197

> <CHARGE>
0

> <SMILES>
CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1

> <INCHI>
InChI=1S/C17H21NO5/c1-12(19)11-15(20)10-7-13-5-8-14(9-6-13)18-16(21)3-2-4-17(22)23/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,18,21)(H,22,23)

> <INCHIKEY>
KWUITAARNKUOMJ-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
14611056

> <PUBMED_CITATION>
19968282

$$$$