Mrv1909 11191920492D          

 18 19  0  0  0  0            999 V2000
   -4.2870    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    2.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    5.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    4.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    5.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    4.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    2.9817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5726    6.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    7.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    7.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    3.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 14 18  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02877

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC=C(CC2CCC[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10?,13?,14-/m1/s1

> <INCHI_KEY>
SHAHPWSYJFYMRX-UZANAETPSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.322

> <EXACT_MASS>
248.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.821437509155277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(2R)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.960204829666667

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.94009313963095

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.281234033380745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.82500326074132

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
69.72420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-{[(1R,2S)-2-hydroxycyclopentyl]methyl}phenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02877

> <NAME>
Loxoprofen cis-OH metabolite

$$$$