BFL
  Mrv0541 02231215552D          

 18 19  0  0  0  0            999 V2000
    0.6785    0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -1.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7504   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -2.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -0.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    0.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -3.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -2.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02047

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=JALUUBQFLPUJMY-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.215841909711855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
226.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-phenylphenyl)propanoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.8012057456666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
226.2705

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.712260290942298

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.0763

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-phenylphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1,1'-Biphenyl-4-Yl)Propanoic Acid

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