Mrv1652307282022232D          

 22 23  0  0  0  0            999 V2000
    3.5136    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1024

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

> <INCHI_KEY>
ZCVAOQKBXKSDMS-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5588698944844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.056190477666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088175488996406

> <JCHEM_PKA_STRONGEST_BASIC>
-5.948486023212152

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
88.70999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1024

> <NAME>
Allethrin

> <CAS>
584-79-2

> <SYNONYMS>
(+ )-Trans-bioallethrin; (+)-Allelrethonyl (+)-cis,trans-chrysanthemate; (+)-Allethronyl (+)-trans-chrysanthemumate; (+)-Trans-bioallethrin; (+)-trans-Chrysanthemumic acid ester OF (+-)-allethrolone; (+)-trans-Chrysanthemumic acid ester OF (.+-.)-allethrolone; (+-)-Allerethonyl (+-)-cis,trans-chrysanthemate; (.+-.)-Allelrethonyl (.+-.)-cis,trans-chrysanthemate; (.+/-.)-allelrethonyl (.+/-.)-cis,trans-chrysanthemate; 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester; 3-Allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate; 3-Allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate; 3-Allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate; Allethrin coil; Allethrin I; ALLETHRIN-1; ALLETHRIN-2; Allethrine; Allethrolone ester OF chrysanthemummonocarboxylic acid; Alleviate; Allyl cinerin I; Allyl homolog of cinerin I; Allylrethronyl DL-cis-trans-chrysanthemate; Alpha-DL-trans-allethrin; Binamin forte; Bioaletrina; Bioaletrina (portuguese); Bioallethrin; Caswell No. 025; Cinerin I allyl homolog; Cis-allethrin; D-allethrin; D-allethrolone chrysanthemumate; D-allethrolone d-trans-chrysanthemumate; D-cis,trans-allethrin; D-t-allethrin; D-trans allethrin; Depallethrin; Duocide; Esbioallethrin; Esbiol; Esbiol concentrate; Esbiol TM Intermediate 3336; Esbiothrin; Esdepallethrine; Exthrin; Matox; MGK allethrin concentrate; Necarboxylic acid; Pallethrine; Pynamin; Pynamin-forte; Pyresin; Pyresyn; Pyrethrin; Pyrexcel; Pyrocide; S-bioallethrin; Trans-(+)-allethrin; Trans-allethrin; Wasp killer II; Wasp stopper CF

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

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