Mrv0541 11111414002D          
 
 19 20  0  0  0  0            999 V2000
   14.5270   -9.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5270   -9.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2440   -8.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9568   -9.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9568   -9.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2440  -10.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6669  -10.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3803   -9.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0935  -10.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8069   -9.9316    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.6661  -11.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3803   -9.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6724   -8.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2450  -11.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3779  -11.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6143  -12.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4221  -12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6850  -11.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0396  -11.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  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
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  1  2  2  0  0  0  0
  4 13  1  0  0  0  0
  2  3  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <ID>
CHEBI:6798

> <NAME>
metazachlor

> <DEFINITION>
An organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom.

> <STAR>
3

> <IUPAC_NAME>
2-chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide

> <FORMULA>
C14H16ClN3O

> <MASS>
277.74900

> <MONOISOTOPIC_MASS>
277.09819

> <CHARGE>
0

> <SMILES>
Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl

> <INCHI>
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3

> <INCHIKEY>
STEPQTYSZVCJPV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
67129-08-2

> <REAXYS_REGISTRY_NUMBER>
621550

> <CHEMIDPLUS>
67129-08-2

> <KEGG_COMPOUND_ACCESSION>
C10948

> <NIST_CHEMISTRY_WEBBOOK>
67129-08-2

> <PESTICIDES_ACCESSION>
metazachlor

> <PUBMED_CITATION>
24500566; 24630449; 24646672

$$$$