Mrv1909 04142114542D          

 16 17  0  0  0  0            999 V2000
   -0.2945   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -0.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -1.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    0.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03354

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03354

> <NAME>
Glycopyrronium M9 Metabolite

> <UNII>
XY6HY5ZM28

$$$$