3342
  -OEChem-10051719183D

 32 33  0     1  0  0  0  0  0999 V2000
    1.4894    1.6930   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -2.9992    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -1.9213    1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -0.6586   -0.3808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9558    0.5466   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.5557   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -1.0205   -1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    1.6650    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    1.6835   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -1.8996    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433    2.7927    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    2.8019    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.5724   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.0032    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1017    0.0582   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -1.1315    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622   -1.0701   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -1.6650    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.4716   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.3108   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -0.1472   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9438   -1.3844   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -1.8060   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    1.6750    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    3.6635    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    3.6831    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    0.4065    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    0.5202   -2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -1.5917    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.4855   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -3.7829    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447   -2.5429    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  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 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00573

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)

> <INCHI_KEY>
RDJGLLICXDHJDY-UHFFFAOYSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.2699

> <EXACT_MASS>
242.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999090967486584

> <JCHEM_AVERAGE_POLARIZABILITY>
25.297181809543844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-phenoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.6542675666666664

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.958974418018876

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691123448865305

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
68.18090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$