7347
  -OEChem-07031811083D

 23 22  0     0  0  0  0  0  0999 V2000
    0.0001    0.0006    1.1904 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    1.8137   -1.0394 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -1.8140   -1.0387 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -0.0521    0.1049 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.0526    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    0.5696    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.5693    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    0.3013   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -1.1295    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -0.3016   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    1.1288    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4180    1.1124   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    0.6066   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.5831   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -1.5016    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.7481    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.9587    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -0.6100   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.5833   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -1.1106   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    0.7460    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    1.9581    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5010    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14178

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2S3/c1-7(2)5(9)11-6(10)8(3)4/h1-4H3

> <INCHI_KEY>
REQPQFUJGGOFQL-UHFFFAOYSA-N

> <FORMULA>
C6H12N2S3

> <MOLECULAR_WEIGHT>
208.36

> <EXACT_MASS>
208.016261916

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.644086696768774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl[(dimethylcarbamothioyl)sulfanyl]carbothioamide

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
2.1381285596666664

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
61.4473

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monex

> <JCHEM_VEBER_RULE>
1

$$$$