1241
  Mrv1652305271900132D          

 18 18  0  0  0  0            999 V2000
    3.0791   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  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  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003766

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)

> <INCHI_KEY>
HEMJJKBWTPKOJG-UHFFFAOYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.3334

> <EXACT_MASS>
250.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.9023368730034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.389643824

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416800554942657

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837321215457823

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
71.8191

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gemfibrozil

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4809

> <NAME>
Gemfibrozil

> <CAS>
25812-30-0

> <SYNONYMS>
2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure; 2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure; 2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid; 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid; Gemfibrozilo; Gemfibrozilum; Gemlipid; Gen-Fibro; Genlip; Jezil; Lipur; Lopid

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

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