636
  Mrv0541 02231214502D          

 16 16  0  0  0  0            999 V2000
    2.3645   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.0957    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
    2.3645   -0.6188    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
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    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
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4784

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3

> <INCHI_KEY>
KNHUKKLJHYUCFP-UHFFFAOYSA-N

> <FORMULA>
C12H15ClO3

> <MOLECULAR_WEIGHT>
242.699

> <EXACT_MASS>
242.070972053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.695844338296073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.401834674

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917404908685935

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
62.13550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artes

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4784

> <NAME>
Clofibrate

> <CAS>
637-07-0

> <SYNONYMS>
2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester; 2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester; alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester; alpha-p-Chlorophenoxyisobutyryl ethyl ester; Alufibrate; Atromid-S; Binograc; Chlorfenisate; Chlorphenisate; Clobrate; Clofibate; Clofibrato; Clofibratum; Clofibric acid; CPIB; ELPI; EPIB; Ethyl 2-(P-chlorophenoxy)isobutyrate; Ethyl chlorophenoxyisobutyrate; Ethyl clofibrate; Ethyl p-chlorophenoxyisobutyrate; Ethyl para-chlorophenoxyisobutyrate; Hisunsero; Koliva; Lipofacton; Liprin; Myanlin

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

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