Mrv1652307282022252D          

 29 31  0  0  0  0            999 V2000
    2.4734   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8414    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
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 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  1  0  0  0  0
 26 12  3  0  0  0  0
 27 21  2  0  0  0  0
 28 14  1  0  0  0  0
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 29 18  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006291

> <DATABASE_NAME>
CDB

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

> <INCHI_KEY>
QQODLKZGRKWIFG-UHFFFAOYSA-N

> <FORMULA>
C22H18Cl2FNO3

> <MOLECULAR_WEIGHT>
434.288

> <EXACT_MASS>
433.064777066

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.694316250936616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.586689641333333

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.31115063581954

> <JCHEM_PKA_STRONGEST_BASIC>
-3.750614602443712

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
119.30800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-cyfluthrin

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006291

> <GENERIC_NAME>
Cyfluthrin

$$$$