HOC
  Mrv0541 02241213432D          

 12 11  0  0  0  0            999 V2000
   -2.0779    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093    0.1218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4947   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    0.4137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  5  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  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
M  END
> <DATABASE_ID>
DB07907

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

> <INCHI_KEY>
JKRDADVRIYVCCY-ZETCQYMHSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973615833374926

> <JCHEM_AVERAGE_POLARIZABILITY>
18.192324897430456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxyoctanoic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.828967537

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148892109584

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422499319236623

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7975287119143872

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.7678

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07907

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-HYDROXYOCTANOIC ACID

$$$$