3117
  -OEChem-12231817143D

 36 35  0     0  0  0  0  0  0999 V2000
    0.4366    1.2142    1.2884 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    1.8943   -0.1414 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634    2.5308   -0.3252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -0.3234   -2.1124 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.1632    0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -0.1810   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4383   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9367   -1.3544    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -1.4485   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    0.4304    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -0.8371   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -1.5801    2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -2.6279    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.4063    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    1.1106    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    0.3674   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    0.4443   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -1.2319    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.3027    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.2267    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -1.4253   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -1.5701   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -0.3597    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    0.9357    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -1.7441   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -0.0477   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -1.0318   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.7229    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.7335    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -2.4744    2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -2.6888   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -2.5581    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -3.5632   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    2.2202   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    0.9069   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    1.8475    1.3298 H   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
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00822

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AUZONCFQVSMFAP-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$