Mrv1572004161621482D          

 30 31  0  0  0  0            999 V2000
    2.5069   -1.9449    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
   -6.4588    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -0.5238    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
   -5.0298    1.0886    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
   -5.0298    0.2636    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
   -5.7443    1.5011    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
    1.5371   -0.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    0.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    0.2636    0.0000 H   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
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  2  0  0  0  0
 14  3  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26  6  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 30 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000204

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC1=C(C)C(CC1=O)OC(=O)C1C(\C([H])=C(/C)C(=O)OC)C1(C)C)=C(\[H])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/b9-8+,13-11+

> <INCHI_KEY>
VJFUPGQZSXIULQ-VKTMSVCMSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.461

> <EXACT_MASS>
372.193674002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.76428331987981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl 3-[(1E)-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>
69.67

> <JCHEM_REFRACTIVITY>
105.51489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

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

> <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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