1039
  Mrv0541 02231215112D          

 25 26  0  0  0  0            999 V2000
    7.3659    3.9188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003732

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3

> <INCHI_KEY>
YMTINGFKWWXKFG-UHFFFAOYSA-N

> <FORMULA>
C20H21ClO4

> <MOLECULAR_WEIGHT>
360.831

> <EXACT_MASS>
360.112836867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.154697685973055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.277762736

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.930127269600433

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
97.1298

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antara

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4775

> <NAME>
Fenofibrate

> <CAS>
49562-28-9

> <SYNONYMS>
2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester; Antara; Fenofibrato; Fenofibratum; Fenofibric acid; Fenogal; Fenoglide; FIBRICOR; Finofibrate; FNF; Isopropyl (4'-(P-chlorobenzoyl)-2-phenoxy-2-methyl)propionate; Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate; Lipanthyl; Lipantil; Lipidil; Lipofen; Lofibra; Procetofen; propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate; Tricor; TriCor; Triglide; Trilipix

> <TYPES>
Organic Compound; Organochloride; Ether; Ester; Drug; Metabolite; Synthetic Compound; Hypolipidemic Agent

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