Mrv0541 02241205262D          

 25 27  0  0  1  0            999 V2000
    8.1813   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669   -2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -3.7134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2129   -3.7134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4985   -4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985   -4.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -5.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -6.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -8.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -8.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607   -8.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -7.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -7.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -7.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986   -2.3232    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  2  0  0  0  0
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  9 10  1  0  0  0  0
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 20 21  2  0  0  0  0
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 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1844

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=C[C@@H]1[C@@H](C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1

> <INCHI_KEY>
VEMKTZHHVJILDY-UXHICEINSA-N

> <FORMULA>
C22H26O3

> <MOLECULAR_WEIGHT>
338.44

> <EXACT_MASS>
338.188194698

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
38.925922826603546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.067613150333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.941315231924194

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
99.87960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bioresmethrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1844

> <NAME>
Bioresmethrin

> <CAS>
28434-01-7

> <SYNONYMS>
(+)-trans-resmethrin; 1R-trans-Resemethrin; 5-Benzyl-3-furylmethyl (+)-trans-chrysanthemate; 5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate; Biobenzyfuroline; Resmethrin

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

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