3825
  -OEChem-10051719273D

 33 34  0     1  0  0  0  0  0999 V2000
    4.2053   -2.4798    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    1.7490    1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -2.1844   -0.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677   -0.2163    0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1962    0.6219   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    0.4537    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    1.2422    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    1.5737   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -0.0360    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    2.1893   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    2.3574   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    1.0621    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -1.7109   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.1271    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.6431   -0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -0.0003    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -1.5403   -1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -0.8977    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3438   -1.6676   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    0.0558   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -0.2823    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    1.7180   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471    1.0252    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -0.4438    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594   -0.5452    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    2.8013   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    3.0986   -2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -0.5766   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    0.5876    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -2.1403   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228   -0.9972    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976   -2.3663   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -3.4322    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  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 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01009

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

> <INCHI_KEY>
DKYWVDODHFEZIM-UHFFFAOYSA-N

> <FORMULA>
C16H14O3

> <MOLECULAR_WEIGHT>
254.2806

> <EXACT_MASS>
254.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992374335988319

> <JCHEM_AVERAGE_POLARIZABILITY>
26.56281979152967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.613333421

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.882608970976492

> <JCHEM_PKA_STRONGEST_BASIC>
-7.457434189163899

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
72.51560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$