Mrv1909 11191920362D          

 18 19  0  0  0  0            999 V2000
   -2.1537    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061   -2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.2535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7041    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -1.2214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7511   -1.7064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4392    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    2.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    2.4910    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  6  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
 10 12  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  1  0  0  0
 14  4  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  6  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02876

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02876

> <NAME>
Loxoprofen trans-OH metabolite

> <UNII>
926CB5J9Z0

$$$$