Marvin  10201202422D          

 23 23  0  0  0  0            999 V2000
    8.3000  -10.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074  -10.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000  -11.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642  -10.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074   -9.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149  -10.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642  -12.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074  -12.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851  -10.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642   -9.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7149   -9.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4223  -10.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851  -11.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4223   -9.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776  -12.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1298   -9.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702  -11.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372   -9.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702  -10.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627  -12.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5447   -9.2913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7627  -10.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552  -10.9326    0.0000 C   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  1  1  0  0  0  0
  5  2  2  0  0  0  0
  2  6  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  5 11  1  4  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <ID>
CHEBI:70721

> <NAME>
clethodim

> <DEFINITION>
An oxime O-ether resulting from the formal conversion ot the acyclic keto group of 5-[2-(ethylsulfanyl)propyl]-3-hydroxy-2-propionylcyclohex-2-en-1-one to the corresponding oxime with subsequent O-alkylation of the oxime by an (E)-3-chloroallyl group. It is used as a selective postemergence herbicide for the control of annual and perennial grasses in numerous crops, including alfalfa, celery, clover, conifers, cotton, cranberries, garlic, onions, ornamentals, peanuts, soybeans, strawberries, sugarbeet, sunflowers, and vegetables; the (−)-enantiomer has been reported to be more active than the (+)-enantiomer.

> <STAR>
3

> <SYNONYM>
2-[1-[[[(2E)-3-chloro-2-propen-1-yl]oxy]imino]propyl]-5-[2-(ethylthio)propyl]-3-hydroxy-2-cyclohexen-1-one

> <IUPAC_NAME>
2-(N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl)-5-[2-(ethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one

> <FORMULA>
C17H26ClNO3S

> <MASS>
359.91100

> <MONOISOTOPIC_MASS>
359.13219

> <CHARGE>
0

> <SMILES>
CCSC(C)CC1CC(=O)C(=C(O)C1)C(CC)=NOC\C=C\Cl

> <INCHI>
InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/b7-6+,19-14?

> <INCHIKEY>
SILSDTWXNBZOGF-JWGBMQLESA-N

> <CAS_REGISTRY_NUMBER>
99129-21-2

> <CHEMIDPLUS>
99129-21-2

> <KEGG_COMPOUND_ACCESSION>
C18609

> <PUBMED_CITATION>
11501920; 20128587

$$$$