Ketcher 11261509402D 1   1.00000     0.00000     0

 16 15  0     0  0            999 V2000
   -0.4239   -0.2768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    0.2232    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    1.2231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -1.2768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -0.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  5  8  1  0     0  0
  3  4  2  0     0  0
  5  6  2  0     0  0
  7 13  1  0     0  0
  7 12  1  0     0  0
  8 15  1  0     0  0
  8 11  1  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
M  END
> <ID>
CHEBI:4659

> <NAME>
disulfiram

> <DEFINITION>
An organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid.  A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties.

> <STAR>
3

> <SYNONYM>
tetraethylthiuram disulphide; tetraethylthiuram disulfide; Tetraethylthiuram disulfide; tetraethylthioperoxydicarbonic diamide; N,N,N',N'-tetraethylthiuram disulfide; Disulfiram; bis(diethylthiocarbamoyl) disulfide; Antabuse; 1,1'-dithiobis(N,N-diethylthioformamide)

> <IUPAC_NAME>
1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane

> <FORMULA>
C10H20N2S4

> <MASS>
296.544

> <MONOISOTOPIC_MASS>
296.05093

> <CHARGE>
0

> <SMILES>
S(SC(N(CC)CC)=S)C(N(CC)CC)=S

> <INCHI>
InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3

> <INCHIKEY>
AUZONCFQVSMFAP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
97-77-8

> <REAXYS_REGISTRY_NUMBER>
1712560

> <CHEMIDPLUS>
97-77-8

> <DRUGBANK_ACCESSION>
DB00822

> <KEGG_COMPOUND_ACCESSION>
C01692

> <KEGG_DRUG_ACCESSION>
D00131

> <LINCS_ACCESSION>
LSM-5467

> <METACYC_ACCESSION>
DISULFIRAM

> <NIST_CHEMISTRY_WEBBOOK>
97-77-8

> <PESTICIDES_ACCESSION>
disulfiram

> <WIKIPEDIA_ACCESSION>
Disulfiram

> <PUBMED_CITATION>
10841824; 11005259; 11716515; 14978246; 15325261; 15709459; 16426571; 16661923; 16666414; 16880974; 17079463; 17579916; 17667894; 18579431; 19720750; 19782464; 19787200; 21471244; 24496638; 25133664; 25445071; 25464072; 25476326; 25495604; 25557293; 25565438; 25657800; 25777347; 26033731; 26224731; 26235918; 26239994; 26314552; 26517513; 26550292; 31151194; 32963852; 32971817; 33731397; 34012274; 34045896; 8442800; 8572926

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