134459
  -OEChem-10271711053D

 27 26  0     1  0  0  0  0  0999 V2000
    1.2694    1.0503   -1.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -2.2654    0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281   -1.4408   -1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621    0.1191    0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1654    0.8480    0.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4148    0.8993    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    0.0656    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    0.1961    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -1.2513   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037    0.7608    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    1.0184    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -0.0282    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.8366    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    1.0324   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892    1.9012    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -0.9280    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -0.0757    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    0.0298    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -0.7857   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    0.2150    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    0.7992   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    1.7828    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518    0.5004    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    1.1787   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    1.9960    0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.7165   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -3.1436    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  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
  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 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 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>
DBMET00062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)

> <INCHI_KEY>
LLPFTSMZBSRZDV-UHFFFAOYSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.778644764340676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.5676400039999996

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.980813387739488

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.790063145309527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9277087370204926

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.7646

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-OH-vpa

> <JCHEM_VEBER_RULE>
0

$$$$