5455
  -OEChem-10061700183D

 24 23  0     0  0  0  0  0  0999 V2000
   -0.5071    0.9486    1.1443 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    1.0768   -0.6826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -1.6303    1.6783 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -1.7689   -1.0998 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    0.1903   -0.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    0.1259   -0.0166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.7492   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.5958   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -0.8409    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.4760    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -0.1963    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -0.2279   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937   -1.7699   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330   -0.4538   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -0.7109   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    2.2660    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977    1.7172   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    1.8669   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   -1.8735   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -0.7752    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.5744   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    1.6307    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.5692    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    2.2514   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13245

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3

> <INCHI_KEY>
KUAZQDVKQLNFPE-UHFFFAOYSA-N

> <FORMULA>
C6H12N2S4

> <MOLECULAR_WEIGHT>
240.433

> <EXACT_MASS>
239.988331154

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.95558650588943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.732527103333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
69.2408

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$