98283
  -OEChem-04142110543D

 32 33  0     1  0  0  0  0  0999 V2000
    0.5723    0.5818   -1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    2.2603    1.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    2.9585   -0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -0.3511    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -1.7548   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.1069    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.5658   -0.3206 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6876   -2.3319    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -1.1332    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    0.0094   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    2.0348    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    0.0296    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -0.4957   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -0.4794    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -1.0045   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -0.9963    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.4289    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -1.7414   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153   -2.3751    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    0.9426    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.4031   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -3.0014   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795   -2.9150    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -1.1267    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -1.1731   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.1074   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    0.4255    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.5274   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -0.4738    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -1.4089   -1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    3.2182    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259   -1.3932    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03354

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)

> <INCHI_KEY>
WFLUEQCOAQCQLP-UHFFFAOYSA-N

> <FORMULA>
C13H16O3

> <MOLECULAR_WEIGHT>
220.268

> <EXACT_MASS>
220.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.952987500412317e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
23.406387903155167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyclopentyl-2-hydroxy-2-phenylacetic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.641508179333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.05858081627445

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.964294431176534

> <JCHEM_PKA_STRONGEST_BASIC>
-4.309541004240992

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
59.8125

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-cyclopentylmandelic acid

> <JCHEM_VEBER_RULE>
0

$$$$