LPM
  Mrv0541 02241213522D          

 13 12  0  0  0  0            999 V2000
   -2.5389    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -0.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    0.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -0.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0337   -1.1216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772    0.1160    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -0.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  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  6  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08120

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](S)(CCS)CCCCC(N)=O

> <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)/t7-/m1/s1

> <INCHI_KEY>
VLYUGYAKYZETRF-SSDOTTSWSA-N

> <FORMULA>
C8H17NOS2

> <MOLECULAR_WEIGHT>
207.357

> <EXACT_MASS>
207.075155551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0021303436436454744

> <JCHEM_AVERAGE_POLARIZABILITY>
23.642170127175852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6,8-disulfanyloctanamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.395860522

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.449964153972989

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.81925468358586

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3815646245373476

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
57.758799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08120

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,8-DIMERCAPTO-OCTANOIC ACID AMIDE

$$$$