Mrv1718006191812362D          

 12 12  0  0  0  0            999 V2000
   -2.1434    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -1.0110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.0110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -0.2264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7615    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    1.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -0.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00166

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00166

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00035

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Lipoic acid

> <SYNONYMS>
(+)-alpha-Lipoic acid; (R)-(+)-Lipoate; (R)-(+)-lipoic acid; (R)-1,2-Dithiolane-3-pentanoic acid; (R)-1,2-dithiolane-3-valeric acid; (R)-6,8-thioctic acid; (R)-lipoic acid; Alpha lipoic acid; alpha-Lipoic acid; alpha-Liponsäure; D-thioctic acid; Lipoic acid; R-(+)-thioctic acid; R-alpha-lipoic acid; Thioctic acid; Thioctic acid D-form; α-lipoic acid

> <PRODUCTS>
Corvita; Corvite; Corvite Free; Dayavite; Dyzbac; Fibrik; Folic-K; Folica-V; Mebolex; Medi-10; Methazel; Nicadan; Noxicare; Oveeza; Protect Cardio AF; Protect Plus SO 60; Strovite One Caplets; Tru-micin; Vita-Rx Diabetic Vitamin

> <INTERNATIONAL_BRANDS>
Biletan

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