Mrv1652307282022252D          

 24 26  0  0  0  0            999 V2000
   -4.5982    4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    4.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  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 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1028

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3

> <INCHI_KEY>
CXBMCYHAMVGWJQ-UHFFFAOYSA-N

> <FORMULA>
C19H25NO4

> <MOLECULAR_WEIGHT>
331.4061

> <EXACT_MASS>
331.178358293

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.16318225238041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.089868367666668

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.100562613051365

> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001

> <JCHEM_REFRACTIVITY>
90.18749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1028

> <NAME>
Tetramethrin

> <CAS>
7696-12-0

> <SYNONYMS>
(1-Cyclohexene-1,2-dicarboximido)methyl chrysanthemate; (1-Cyclohexene-1,2-dicarboximido)methyl chrysanthemumate; Cyclohexene-1-dicarboximidomethylchrysanthemate; Etramethrin isomer; Killgerm PY-kill w; N-(Chrysanthemoxymethyl)-1-cyclohexene-1,2-dicarboximide; Neo-pynamin; Neopinamin; Neopinamine; Neopynamin; Phthalthrin; PY-kill; Tetramethrin isomer

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

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