Mrv0541 02121515452D          

 15 15  0  0  0  0            999 V2000
   32.3048  -18.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4567  -18.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6085  -18.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1532  -18.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7602  -18.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7248  -20.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.4021  -20.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8613  -18.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8496  -18.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0014  -18.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7371  -21.3221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   33.4567  -16.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6085  -14.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   33.4567  -15.4055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   32.3048  -14.7405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  2  1  0  0  0  0
 12  2  2  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 12 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  2  13  -1  14   1
M  END
> <ID>
CHEBI:39178

> <NAME>
clothianidin

> <DEFINITION>
An N-nitro compound consisting of 2-nitroguanidine having a (2-chloro-1,3-thiazol-5-yl)methyl group at position 1 and a methyl group at position 3.

> <STAR>
3

> <SYNONYM>
CLO

> <IUPAC_NAME>
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine

> <FORMULA>
C6H8ClN5O2S

> <MASS>
249.67800

> <MONOISOTOPIC_MASS>
249.00872

> <CHARGE>
0

> <SMILES>
CNC(NCc1cnc(Cl)s1)=N[N+]([O-])=O

> <INCHI>
InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)

> <INCHIKEY>
PGOOBECODWQEAB-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
9196326

> <REAXYS_REGISTRY_NUMBER>
9196326

> <KEGG_COMPOUND_ACCESSION>
C18508

> <PDBECHEM_ACCESSION>
CT4

> <PESTICIDES_ACCESSION>
clothianidin

> <WIKIPEDIA_ACCESSION>
Clothianidin

> <PUBMED_CITATION>
19583978; 20824681; 20873771; 21404859; 21510196; 21538459; 22025502; 22076810; 22083888; 22235278; 22253863; 22286500; 22290809; 22311678; 22431174; 22459421; 25828917; 25835428; 25839080

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