Mrv1572004161622042D          

 28 29  0  0  0  0            999 V2000
   10.1131    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    1.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.1737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    2.4112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -0.0638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    1.5862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -0.8888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.6507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.7783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 17  1  0  0  0  0
 25 17  1  0  0  0  0
 26 15  2  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 28  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001600

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C1C(C(=O)OCC2=C(F)C(F)=C(C)C(F)=C2F)C1(C)C)=C(\Cl)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-

> <INCHI_KEY>
ZFHGXWPMULPQSE-WTKPLQERSA-N

> <FORMULA>
C17H14ClF7O2

> <MOLECULAR_WEIGHT>
418.74

> <EXACT_MASS>
418.0570545

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33558173514409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.513537993666668

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096960210467077

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
84.87100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
forza

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1851

> <NAME>
Tefluthrin

> <CAS>
79538-32-2

> <SYNONYMS>
Force; Forza; Tefluthrin, cis-; Tefluthrine; Tetrafluthrin

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Pyrethroid; Ester; Insecticide; Herbicide; Household Toxin; Synthetic Compound

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