448006
  -OEChem-02112023333D

 31 32  0     1  0  0  0  0  0999 V2000
    5.3890    0.6307   -0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    1.7917    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -0.5657   -0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8191   -0.4200   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -0.1467   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.6188   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -0.0848    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.4819   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    0.0519    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -1.6836    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -0.0055   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.7421    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    1.2348   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -1.1094    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3703    1.3711   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731   -0.9730    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648    0.2673    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.8123   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.8806   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    0.0730    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -0.6404   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    0.3134    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -1.4321    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -2.6267    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248   -1.8554    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    2.1056   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -2.0835    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312    2.3367   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -1.8325    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    0.3734    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    1.4783    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  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
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  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
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02047

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$