LRG
  Mrv0541 02241213522D          

 25 27  0  0  0  0            999 V2000
   -3.1111    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    0.6100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9677   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.6275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  1  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  1  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 15  2  0  0  0  0
 19 24  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08121

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08121

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid

$$$$