Mrv1909 05201914512D          

 23 24  0  0  1  0            999 V2000
    3.1879   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6829   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -5.0138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -5.0138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.6013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.7763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3013    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1263    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15117

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1

> <INCHI_KEY>
DDVNRFNDOPPVQJ-HQJQHLMTSA-N

> <FORMULA>
C15H12Cl2F4O2

> <MOLECULAR_WEIGHT>
371.15

> <EXACT_MASS>
370.0150477

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.499151171776795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.766619804666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096967270546354

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
88.90719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15117

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Transfluthrin

> <SYNONYMS>
Transfluthrin

$$$$