64929
  -OEChem-10061700343D

 37 38  0     0  0  0  0  0  0999 V2000
   -6.5659   -2.3601   -0.1210 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.0031   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -1.3048    0.7297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.6284   -1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    2.6785    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -0.4536    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -1.6911    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987    0.6872    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    0.3648   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4107   -0.7925   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.1144   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -0.5825   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    1.6842   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.2068   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    2.0600    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    1.5057    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    0.5374    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -0.1515    1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    0.3736   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.0557    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -0.5305   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2586   -1.2452   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1498   -2.4365    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.4652    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -2.1749    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    0.8781    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8167    0.4539    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    1.6184    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -1.6089   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    2.4366   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -0.9734   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577    3.0968    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -0.0067    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    0.9282   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1308   -1.5153    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790   -1.6057    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -0.6678   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13873

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)

> <INCHI_KEY>
MQOBSOSZFYZQOK-UHFFFAOYSA-N

> <FORMULA>
C17H15ClO4

> <MOLECULAR_WEIGHT>
318.75

> <EXACT_MASS>
318.0658867

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.41977884612483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.358485700666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1034930032228507

> <JCHEM_PKA_STRONGEST_BASIC>
-4.931421037102809

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
83.19330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenofibric acid

> <JCHEM_VEBER_RULE>
0

$$$$