Mrv1652307282022252D          

 25 27  0  0  0  0            999 V2000
    0.1050    5.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    7.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    7.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    7.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2136   -0.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    1.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339    5.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698    3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    4.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    6.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    3.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    6.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    6.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    5.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    7.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    6.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    5.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 13  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1027

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(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

> <INCHI_KEY>
VEMKTZHHVJILDY-UHFFFAOYSA-N

> <FORMULA>
C22H26O3

> <MOLECULAR_WEIGHT>
338.44

> <EXACT_MASS>
338.188194698

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33859983119672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5-benzylfuran-3-yl)methyl 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>
-2.8523993908940475

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
99.8796

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
for-syn

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1027

> <NAME>
Resmethrin

> <CAS>
10453-86-8

> <SYNONYMS>
(+)-trans-resmethrin; (5-(Phenylmethyl)-3-furanyl)methyl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate; (5-Benzyl-3-furyl)methyl chrysanthemate; 1R-trans-Resemethrin; 1S, cis-Resmethrin; 5-Benzyl-3-furylmethyl (+)-trans-chrysanthemate; 5-Benzyl-3-furylmethyl (+-)-cis,trans-chrysanthemate; 5-Benzyl-3-furylmethyl (+-)-cis-trans-chrysanthemate; 5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate; 5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate (8CI); 5-Benzyl-3-furylmethyl (1RS)-cis,trans-chrysanthemate; 5-Benzyl-3-furylmethyl (1rs,3rs;1rs,3sr)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate; 5-Benzyl-3-furylmethyl(+)-trans-chrysanthemate; 5-Benzyl-3-furylmethyl(+-)-cis,trans-chrysanthemate; 5-Benzyl-3-furylmethyl(.+/-.)-cis,trans-chrysanthemate; 5-Benzyl-3-furylmethyl-d-trans-crysanthemate; 5-Benzylfurfuryl chrysanthemate; Ari-b; Benzofuroline; Benzyfuroline; Biobenzyfuroline; Bioresmethhrin; Bioresmethrin (d trans isomer); Bioresmethrine; Bioresmetrina; Caswell No. 083E; Chryson; Chrysron; Combat white FLY insecticide; Crossfire; D-resmethrin; d-trans-((5-Benzyl-3-furyl)methyl)chrysanthemumate; d-trans-(5-Benzyl-3-furyl)methyl chrysanthemate; D-trans-chrysron; D-trans-resmethrin; Dimethyl 3-(2-methyl-1-propenyl)cyclopropanecarboxylate; Enforcer; For-SYN; Isathrine; Isatrin; Mixture name; Penick 1382; Penick 1390; Penick SBP 1382; Penncapthrin; Premgard; Pynosect; Pyresthrin; Pyretherm; Pyrethroid NRDC 107; Pyrethroids; Raid flying insect killer; Resbuthrin; Resmethrine; Resmetrina; S.B. Penick 1382; SB Pennick 1382; Scourge; Sun-bugger; Sun-Bugger 4; Synthrin; Syntox; Vectrin; Whitmire PT-110

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

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