Mrv0541 11141409442D          

 16 16  0  0  0  0            999 V2000
   10.5272   -7.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302   -8.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8149   -8.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007   -8.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0977   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8089   -7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864   -7.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -7.5665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -7.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -7.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5380   -7.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264   -7.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -6.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8048   -6.3274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
  9 13  2  0  0  0  0
  6 14  1  0  0  0  0
  5  7  1  0  0  0  0
 10 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:7778

> <NAME>
orbencarb

> <DEFINITION>
A monothiocarbamic ester that is carbamothioic S-acid substituted by two ethyl groups at the nitrogen atom and a 2-chlorobenzyl group at the the sulfur atom.

> <STAR>
3

> <SYNONYM>
S-(2-Chlorobenzyl)-N,N-diethylthiolcarbamate; Diethylthiocarbamic acid S-(o-chlorobenzyl) ester

> <IUPAC_NAME>
S-(2-chlorobenzyl) diethylcarbamothioate

> <FORMULA>
C12H16ClNOS

> <MASS>
257.78000

> <MONOISOTOPIC_MASS>
257.06411

> <CHARGE>
0

> <SMILES>
CCN(CC)C(=O)SCc1ccccc1Cl

> <INCHI>
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-7-5-6-8-11(10)13/h5-8H,3-4,9H2,1-2H3

> <INCHIKEY>
LLLFASISUZUJEQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
34622-58-7

> <REAXYS_REGISTRY_NUMBER>
1968914

> <CHEMIDPLUS>
34622-58-7

> <KEGG_COMPOUND_ACCESSION>
C11087

> <PESTICIDES_ACCESSION>
orbencarb

$$$$