Mrv1909 03232017112D          

 12 11  0  0  0  0            999 V2000
   -6.1830    1.3727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4685    1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3251    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817    1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    1.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396    2.6102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672    0.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
  4 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03082

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)CCCCC(S)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)

> <INCHI_KEY>
VLYUGYAKYZETRF-UHFFFAOYSA-N

> <FORMULA>
C8H17NOS2

> <MOLECULAR_WEIGHT>
207.357

> <EXACT_MASS>
207.075155551

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0029905108889382026

> <JCHEM_AVERAGE_POLARIZABILITY>
23.76753367416726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-disulfanyloctanimidic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
-0.4294598549677188

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.819184274525288

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2520036137109976

> <JCHEM_PKA_STRONGEST_BASIC>
13.594802472196458

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
68.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[3-(4-chlorophenyl)propoxy]propyl}-1lambda4-piperidin-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03082

> <NAME>
Dihydrolipoamide

> <UNII>
8RF8AN4JFL

$$$$