Mrv0541 02241204332D          

 25 27  0  0  0  0            999 V2000
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    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
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    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
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  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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M  END
> <DATABASE_ID>
T3D1025

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=C(CC3=CC=CC=C3)O2)C1(C)C

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

> <INCHI_KEY>
SSUJIHXQXFBEJN-UHFFFAOYSA-N

> <FORMULA>
C22H26O3

> <MOLECULAR_WEIGHT>
338.44

> <EXACT_MASS>
338.188194698

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.07619963294579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.9876142739999985

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2066219229996284

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
99.75710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1025

> <NAME>
Cismethrin

> <CAS>
35764-59-1

> <SYNONYMS>
(+)-cis-resmethrin; 5-Benzyl-3-furylmethyl (+)-cis-chrysanthemate; 5-benzyl-3-furylmethyl(1.R)-cis-chrysanthemate; cismethrin, 14C-labeled, (1R-cis)-isomer; Cismethrin, cis-(+-)-isomer; Cismethrin, cis-(-)-isomer

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

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