Mrv0541 02241204192D          

 27 28  0  0  0  0            999 V2000
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    4.1600   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0166   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -3.1284    0.0000 C   0  0  0  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
   -0.2373   -4.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5595   -4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950   -5.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5828   -4.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -5.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0233

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3

> <INCHI_KEY>
VJFUPGQZSXIULQ-UHFFFAOYSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.4547

> <EXACT_MASS>
372.193674006

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.804123611959625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(penta-2,4-dien-1-yl)cyclopent-2-en-1-yl 3-(3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.1543261393333335

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088143422797106

> <JCHEM_PKA_STRONGEST_BASIC>
-5.899382667890335

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
105.51490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrin II

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0233

> <NAME>
Pyrethrum

> <CAS>
8003-34-7

> <SYNONYMS>
(+)-pyrethronyl (+)-pyrethrate; Buhach; Chrysanthemum cinerareaefolium; Chrysanthemumdicarboxylic acid monomethyl ester pyrethrolone ester; Cinerin II; Dalmatian insect powder; Firmotox; Jasmolin II; Prentox pyrethrum extract; Pyrenone; Pyrethrin; Pyrethrin I; Pyrethrin II; Pyrethrins; Pyrethroids; Pyrethrolone ester OF chrsanthemumdicarboxylic acid monomethyl ester; Pyretrin II; Pyrocide; Pyronyl

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

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