
 disulfiram

 36 35  0  0  0  0  0  0  0  0999 V2000
    5.9177    1.6240   -3.5784 C   0  0  0  0  0
    6.1869    0.7808   -2.3436 C   0  0  0  0  0
    4.9643    0.5280   -1.5623 N   0  0  0  0  0
    4.2741   -0.7295   -1.9139 C   0  0  0  0  0
    4.7613   -1.9023   -1.0762 C   0  0  0  0  0
    4.4445    1.4041   -0.5833 C   0  0  0  0  0
    2.9761    1.1826    0.2318 S   0  0  0  0  0
    5.3027    2.9268   -0.2449 S   0  0  0  0  0
    7.0364    2.3488    0.7107 S   0  0  0  0  0
    6.5065    1.9636    2.3538 C   0  0  0  0  0
    6.0482    0.3656    2.6593 S   0  0  0  0  0
    6.6070    2.9816    3.3263 N   0  0  0  0  0
    6.2140    2.7317    4.7249 C   0  0  0  0  0
    7.3596    2.1584    5.5480 C   0  0  0  0  0
    7.1834    4.3142    3.0796 C   0  0  0  0  0
    6.1182    5.3802    2.8534 C   0  0  0  0  0
    6.8463    1.7719   -4.1403 H   0  0  0  0  0
    5.5236    2.6108   -3.3128 H   0  0  0  0  0
    5.1869    1.1425   -4.2370 H   0  0  0  0  0
    6.9510    1.2600   -1.7408 H   0  0  0  0  0
    6.6134   -0.1842   -2.6430 H   0  0  0  0  0
    4.4505   -0.9358   -2.9773 H   0  0  0  0  0
    3.1927   -0.6240   -1.8093 H   0  0  0  0  0
    5.8373   -2.0594   -1.2018 H   0  0  0  0  0
    4.2466   -2.8204   -1.3770 H   0  0  0  0  0
    4.5710   -1.7390   -0.0113 H   0  0  0  0  0
    5.3538    2.0581    4.7605 H   0  0  0  0  0
    5.8781    3.6749    5.1705 H   0  0  0  0  0
    7.7209    1.2109    5.1389 H   0  0  0  0  0
    7.0336    1.9797    6.5766 H   0  0  0  0  0
    8.2103    2.8462    5.5749 H   0  0  0  0  0
    7.8735    4.3055    2.2341 H   0  0  0  0  0
    7.7920    4.5883    3.9508 H   0  0  0  0  0
    5.5077    5.1569    1.9781 H   0  0  0  0  0
    6.5892    6.3583    2.7020 H   0  0  0  0  0
    5.4472    5.4641    3.7157 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
M  END

>  <Chemical Name>
disulfiram

>  <PubChem CID>
3117

>  <Formula>
C10H20N2S4

>  <Molecular Weight>
296.524000

>  <IUPAC Name>
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)C(=S)SSC(=S)N(CC)CC

>  <Isomeric SMILES>
CCN(CC)C(=S)SSC(=S)N(CC)CC

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

>  <InChI Key>
AUZONCFQVSMFAP-UHFFFAOYSA-N

