10444698
  -OEChem-11191915493D

 38 39  0     1  0  0  0  0  0999 V2000
    4.2398   -0.6503    1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453    1.3780    0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    1.7634    1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -0.0003    0.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2362   -0.2599    0.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0592    0.8212   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    1.0855    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    1.7140   -0.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.2740   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.9785   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -1.0315    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -0.6531   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.4293   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -0.7561    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -0.3778   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -0.1344   -0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5212   -1.3126    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167    1.0956    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.6186    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -1.0379   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    1.4158   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    0.1762   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    0.9630    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002    1.7309    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    1.7814   -1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    2.7318   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087   -2.0014    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -1.7720   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    0.0398    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591   -1.2827    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -0.6121   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.8019    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -0.1254   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001    0.1155   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -2.2268   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -1.5120    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5781   -1.1086   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736    2.1645    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 18  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 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02877

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$