Mrv0541 02241204092D          

 30 32  0  0  0  0            999 V2000
   -3.1879   -6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -6.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -4.1250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118   -5.7750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -6.0770    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -4.6480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 22 30  2  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1852

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)C(C(Br)C(Br)(Br)Br)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3

> <INCHI_KEY>
YWSCPYYRJXKUDB-UHFFFAOYSA-N

> <FORMULA>
C22H19Br4NO3

> <MOLECULAR_WEIGHT>
665.007

> <EXACT_MASS>
660.809844067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.75951472636465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.816482465999999

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619199932346653

> <JCHEM_PKA_STRONGEST_BASIC>
-7.129428891078961

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
129.9833

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tralomethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1852

> <NAME>
Tralomethrin

> <CAS>
66841-25-6

> <SYNONYMS>
Bengal fire ant killer; SAGA; Scout; Scout x-tra; Tralomethrine

> <TYPES>
Organic Compound; Pesticide; Nitrile; Organobromide; Ether; Pyrethroid; Ester; Bromide Compound; Household Toxin; Synthetic Compound

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