6112
  -OEChem-06191812363D

 26 26  0     1  0  0  0  0  0999 V2000
    2.5870   -1.3583   -0.3603 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -1.1509   -0.4692 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -0.8719    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517    0.9806   -0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.2515    0.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8858    0.7830   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    1.1796    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -0.1268    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    0.3883   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201    0.4924    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.5299    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -0.0374   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    0.1111    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.7676    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.9477   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    2.1143    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.4622   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -1.1117   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.2916    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    1.3858    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    0.5158   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    1.0570   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.3854    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -0.5840    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -1.5359   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0354   -0.5569   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  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
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00166

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCC[C@@H]1CCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1

> <INCHI_KEY>
AGBQKNBQESQNJD-SSDOTTSWSA-N

> <FORMULA>
C8H14O2S2

> <MOLECULAR_WEIGHT>
206.326

> <EXACT_MASS>
206.043521072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.744975428939433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1137794076666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.523468122735193

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.3714

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipoic acid

> <JCHEM_VEBER_RULE>
1

$$$$