Mrv1572004161622042D          

 26 27  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
   -5.0298    1.0886    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
    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
   -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
   -1.3469    0.2636    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
  7  1  1  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  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  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 19  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  2  0  0  0  0
 23 20  2  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001604

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(\[H])CC1=C(C)C(CC1=O)OC(=O)C1C(C=C(C)C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/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/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8+

> <INCHI_KEY>
NZKIRHFOLVYKFT-CMDGGOBGSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.56828623664492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
4.8873941373333345

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088159142328127

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9503780622288724

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.9845

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxo-3-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1855

> <NAME>
Jasmolin I

> <CAS>
4466-14-2

> <SYNONYMS>
JASMOLIN 1; Jasmoline I; Pyrethrin (jasmolin I)

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

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