Mrv0541 02231218012D          

 26 28  0  0  1  0            999 V2000
    3.1895   -4.2761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -4.2761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  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
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04930

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

> <INCHI_KEY>
InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.43070122486356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
390.07894992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20Cl2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.696099242333333

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MASS>
391.288

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086161405065632

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
114.28240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
permethrin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04930

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Permethrin

> <SYNONYMS>
3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropane carboxylic acid, (3-phenoxyphenyl) methyl ester

> <BRANDS>
Acticin; Elimite; Lyclear; Nix

$$$$