10037656
  -OEChem-11191915363D

 38 39  0     1  0  0  0  0  0999 V2000
    4.2502   -0.7288   -1.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582    1.3714   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    1.7275   -1.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    0.0098   -0.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2485   -0.2910   -0.5246 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0833    0.8699    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    1.0497   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.7209    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -1.2406    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407   -0.9508    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -0.5910    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -1.0475   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806   -0.4158    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.3221    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.7784   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432   -0.1286    0.4206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5238   -1.3321    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    1.0774   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.6082   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -1.0562    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    0.2496    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.4941    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    1.6668   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0356    0.9199   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0044    2.7442    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    1.7817    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.7135    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.9967   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -0.8140   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367   -0.5167    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2529   -1.3268   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.0414    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -0.8574   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    0.1530    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224   -1.5750   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -2.2206    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -1.1259    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860    2.1474   -0.9359 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>
DBMET02876

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](C(O)=O)C1=CC=C(C[C@H]2CCC[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-/m0/s1

> <INCHI_KEY>
SHAHPWSYJFYMRX-GDLCADMTSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.322

> <EXACT_MASS>
248.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.85107482227332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-{[(1R,2S)-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

$$$$