6995013
  -OEChem-10051721113D

 27 26  0     1  0  0  0  0  0999 V2000
    1.9800    1.6927    0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -1.5561    0.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760    0.3199   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    0.2955    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.3363   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    0.2417    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -0.3389   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -0.4635   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    0.3298    0.4940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6627    0.0868    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -0.2716   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    1.3673    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335    0.2071    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -0.2410   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957   -1.4122   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.4053    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -0.2811   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819    1.3096   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.1697    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289   -0.3411   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -1.5386   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    0.3002    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293   -0.0553    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7569    1.1565   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -0.4280   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    2.1467    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865   -1.9369   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07907

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$