Mrv0541 04251301062D          

 22 23  0  0  1  0            999 V2000
   -0.2373   -4.3659    0.0000 O   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
   -0.9518   -3.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -3.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7525   -4.3614    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
   -2.9720   -3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -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
    0.4772   -3.1284    0.0000 C   0  0  1  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
    0.2577   -1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -3.1284    0.0000 C   0  0  2  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
    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
    3.4456   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  2  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3920

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1

> <INCHI_KEY>
ZCVAOQKBXKSDMS-PVAVHDDUSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8372797076851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.056190477666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088175488996406

> <JCHEM_PKA_STRONGEST_BASIC>
-5.948486023212152

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
88.71

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-(+)-allethrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3920

> <NAME>
S-Bioallethrin

> <CAS>
28434-00-6

> <SYNONYMS>
(1S)-3-Allyl-2-methyl-4-oxocyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate; (S)-3-Allyl-3-methyl-4-oxocyclopent-2-enyl (+)-trans-chrysanthemate; Bioallethrin S-cyclopentenyl; Bioallethrin S-cyclopentenyl isomer

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

$$$$