Mrv0541 02241205262D          

 27 28  0  0  1  0            999 V2000
    2.3175   -2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -2.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.6571    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
    0.1682    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -0.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.0886    0.0000 C   0  0  2  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
    2.2082    0.8973    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
   -1.3469    1.0886    0.0000 C   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
   -2.0614    1.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8864    1.5011    0.0000 C   0  0  1  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
   -4.3153    1.5011    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
   -5.0298    1.0886    0.0000 C   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
   -5.7443    1.5011    0.0000 O   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
   -2.4739    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007    2.8914    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1856

> <DATABASE_NAME>
t3db

> <SMILES>
CC\C=C/CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](\C=C(/C)C(=O)OC)C2(C)C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/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/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1

> <INCHI_KEY>
WKNSDDMJXANVMK-XIGJTORUSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.995871217967334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.458314125666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088159193945717

> <JCHEM_PKA_STRONGEST_BASIC>
-5.897431264115815

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
105.4708

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jasmolin II

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1856

> <NAME>
Jasmolin II

> <CAS>
1172-63-0

> <SYNONYMS>
Pyrethrin (jasmolin II)

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

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