RED
  Mrv0541 02231217102D          

 13 12  0  0  0  0            999 V2000
   -2.6439    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6429    0.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.1412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -1.0963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    0.3127    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  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03760

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1

> <INCHI_KEY>
IZFHEQBZOYJLPK-SSDOTTSWSA-N

> <FORMULA>
C8H16O2S2

> <MOLECULAR_WEIGHT>
208.341

> <EXACT_MASS>
208.059171136

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9940585330892842

> <JCHEM_AVERAGE_POLARIZABILITY>
23.2704104167967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6,8-disulfanyloctanoic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.2028031356666666

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.819261357853792

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.91049046621903

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
55.9366

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03760

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dihydrolipoic Acid

$$$$