822
  Mrv1718012231817142D          

 16 15  0  0  0  0            999 V2000
    5.2219    0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00822

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
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

> <FORMULA>
C10H20N2S4

> <MOLECULAR_WEIGHT>
296.539

> <EXACT_MASS>
296.05093141

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.598859392046354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.159758921999999

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.23520000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disulfiram

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00822

> <SECONDARY_ACCESSION_NUMBERS>
APRD00767

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Disulfiram

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

> <PRODUCTS>
Antabuse; Antabuse Tab 0.25gm; Antabuse Tab 250mg; Antabuse Tab 500mg; Disulfiram; T.R.U.E. Test Thin-Layer Rapid Use Patch Test

> <INTERNATIONAL_BRANDS>
Antabus; Antaethyl; Antalcol; Anticol; Antietanol; Chronol; Esperal

$$$$