135244
  -OEChem-10271711053D

 27 26  0     1  0  0  0  0  0999 V2000
    0.5040   -2.1099   -0.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    0.2691   -0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -1.6223    1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    0.2078   -0.3047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8351    0.8553    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    0.9571    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172    0.1995   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    0.3998   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -1.2490    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    0.8911    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968    1.2016    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    0.2530   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.7976    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.9205    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.9049    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    2.0184   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.8598    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.2204   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266   -0.6455   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    0.4239   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.8435    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    1.9430   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.7885   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    1.1740    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122    2.2477   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -3.0450   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    0.7505    0.1102 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 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00061

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(CCCO)C(O)=O

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

> <INCHI_KEY>
ZIWBCJXKYKOLJK-UHFFFAOYSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.98938562483686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-propylpentanoic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.3617724543333338

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.855462306515125

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8260476935747665

> <JCHEM_PKA_STRONGEST_BASIC>
-1.987220866201079

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
42.1778

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-OH-vpa

> <JCHEM_VEBER_RULE>
0

$$$$