Mrv1909 02122004332D          

 17 18  0  0  0  0            999 V2000
   -3.0992    0.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581   -0.3555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0354   -0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -0.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  6  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02047

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](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>
JALUUBQFLPUJMY-NSHDSACASA-N

> <FORMULA>
C15H14O2

> <MOLECULAR_WEIGHT>
226.2705

> <EXACT_MASS>
226.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9948710662255009

> <JCHEM_AVERAGE_POLARIZABILITY>
25.21584190971197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[1,1'-biphenyl]-4-yl}propanoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.8012057456666666

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
α-D-glucose 6-phosphate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02047

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(+)-2-(4-biphenyl)propionic acid

> <SYNONYMS>
(2S)-2-(4-Biphenylyl)propanoic acid; 2-(1,1'-biphenyl-4-yl)propanoic acid

$$$$