Mrv0541 02241205272D          

 24 25  0  0  1  0            999 V2000
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    2.7311   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3022   -3.1284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4772   -3.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2373   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3629   -1.7382    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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  7  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D1857

> <DATABASE_NAME>
t3db

> <SMILES>
C=C\C=C\CC1=C(C)[C@@H](OC(=O)[C@H]2C(C)(C)[C@@H]2C=C(C)C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+/t16-,18+,19+/m1/s1

> <INCHI_KEY>
ROVGZAWFACYCSP-WIURDZCKSA-N

> <FORMULA>
C21H28O3

> <MOLECULAR_WEIGHT>
328.4452

> <EXACT_MASS>
328.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.44229655468218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.583406151

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.08814337117951

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9525831235249695

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
99.02859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrin I

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1857

> <NAME>
Pyrethrin I

> <CAS>
121-21-1

> <SYNONYMS>
(+)-pyrethronyl (+)-trans-chrysanthemate; Chrysanthemum monocarboxylic acid pyrethrolone ester; Piretrina 1; Pyrethrin I (pi); Pyrethrins; Pyrethrolone, chrysanthemum monocarboxylic acid ester

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Food Toxin; Pyrethrin; Household Toxin; Natural Compound

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