11483970
  -OEChem-10051721153D

 42 44  0     1  0  0  0  0  0999 V2000
    1.6957   -1.3825    0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -2.6715   -1.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935   -3.6563    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -1.2704   -0.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7281   -0.3102    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    1.1347    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -1.0607    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.4023    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514   -2.6545   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    1.7981   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    1.7708    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -1.7619   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -0.0302    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.0611   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -1.4327   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.2990    1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1162    3.1331   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.1057    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    3.7867   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    0.8956   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -0.6891    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3102    1.2243   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047   -0.3606    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3244    0.5962   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -0.9293   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -0.5035    1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -0.4667   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    1.2965   -1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.2555    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -2.5735   -0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    0.5067    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -1.9909   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.1015    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    3.6632   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    3.6158    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    1.3948   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -1.4372    1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351    4.8263   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593    1.9693   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7946   -0.8496    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3632    0.8521   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -3.5705   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 42  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 11 18  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(OC1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1

> <INCHI_KEY>
TZTPJJNNACUQQR-FQEVSTJZSA-N

> <FORMULA>
C21H18O3

> <MOLECULAR_WEIGHT>
318.3658

> <EXACT_MASS>
318.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999002830762618

> <JCHEM_AVERAGE_POLARIZABILITY>
34.71444033622659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[1,1'-biphenyl]-4-yloxy}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.165873830666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.999202158345989

> <JCHEM_PKA_STRONGEST_BASIC>
-4.907660124513045

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.85490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$