7188
  -OEChem-06291818513D

 38 39  0     0  0  0  0  0  0999 V2000
    1.0827   -2.0788    0.3676 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -0.8841    1.4674 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -0.8430   -2.3574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -2.7571    0.7095 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402   -0.2624   -0.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -0.1521    0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    1.5566    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    1.8826   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    2.0636   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.1452    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    1.9099    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    0.4505   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    1.0839   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -0.8070    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995    1.1859    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -0.2517   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353   -0.9985   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.2433    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.5541    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    2.2363    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831    2.3374   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570    2.4840   -1.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    2.1949    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    3.0451   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0348   -0.2266    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341    0.1803    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    2.9465    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9457    1.4258    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016   -0.1072   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    0.4588   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112    1.4640   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.0387   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885   -0.8983   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870   -1.8158    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    1.7335   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    1.1972    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -1.2763   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    0.2529   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  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
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
S=C(SSC(=S)N1CCCCC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2S4/c15-11(13-7-3-1-4-8-13)17-18-12(16)14-9-5-2-6-10-14/h1-10H2

> <INCHI_KEY>
KNBRWWCHBRQLNY-UHFFFAOYSA-N

> <FORMULA>
C12H20N2S4

> <MOLECULAR_WEIGHT>
320.55

> <EXACT_MASS>
320.050933348

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.384574674098374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
piperidine-1-carbothioylsulfanyl piperidine-1-carbodithioate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
4.4332593666666655

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
93.52479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipentamethylenethiuram disulfide

> <JCHEM_VEBER_RULE>
1

$$$$