Ketcher 10081915192D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   17.9356  -17.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8360  -17.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7327  -17.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7038  -18.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9471  -18.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3207  -19.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3191  -19.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5934  -17.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4552  -17.6609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171  -17.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1739  -17.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5900  -16.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  5  7  1  0     0  0
  6  7  1  0     0  0
  1  4  1  0     0  0
  3  8  1  0     0  0
  8  9  1  0     0  0
  3  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  4  6  1  0     0  0
  8 12  2  0     0  0
M  END
> <ID>
CHEBI:6964

> <NAME>
molinate

> <DEFINITION>
A member of the class of azepanes that is azepane in which the nitrogen is substituted by an (ethylsulfanyl)carbonyl group, -C(=O)SEt. A thiocarbamate herbicide not approved for use in the U.S. or European Union, it is used control grass weeds in rice paddies.

> <STAR>
3

> <SYNONYM>
S-ethyl-N-hexamethylenethiocarbamate; S-ethyl perhydroazepine-1-thiocarboxylate; S-ethyl perhydroazepine-1-carbothioate; S-ethyl N,N-hexamethylenothiocarbamate; S-ethyl N,N-hexamethylenethiocarbamate; S-ethyl hexahydroazepine-1-carbothioate; S-ethyl hexahydro-1H-azepine-1-carbothioate; S-ethyl 1-hexamethyleneiminothiocarbamate; molinate; ethyl 1-hexamethyleneiminecarbothiolate

> <IUPAC_NAME>
S-ethyl azepane-1-carbothioate

> <BRAND_NAME>
Ordram

> <FORMULA>
C9H17NOS

> <MASS>
187.300

> <MONOISOTOPIC_MASS>
187.10309

> <CHARGE>
0

> <SMILES>
C1CN(C(SCC)=O)CCCC1

> <INCHI>
InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

> <INCHIKEY>
DEDOPGXGGQYYMW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2212-67-1

> <CHEMIDPLUS>
2212-67-1

> <KEGG_COMPOUND_ACCESSION>
C11086

> <NIST_CHEMISTRY_WEBBOOK>
2212-67-1

> <PESTICIDES_ACCESSION>
molinate

> <AGRICOLA_CITATION>
IND91023048

> <PUBMED_CITATION>
11452140; 16380149; 16417035; 19545510; 20862524; 20954713; 21216347; 22456730; 24193246; 24928378; 24946031; 25636851; 25905461; 27421102

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