Mrv0541 02241204122D          

 29 31  0  0  0  0            999 V2000
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    3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    0.0000 Cl  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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB13828

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=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_NEUTRAL_MICROSPECIES_CHARGE>
-0.0003226780111031462

> <JCHEM_AVERAGE_POLARIZABILITY>
41.20398722156535

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.491090444798031

> <JCHEM_PKA_STRONGEST_BASIC>
-3.750614602443664

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
119.30800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13828

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyfluthrin

> <SYNONYMS>
Cyfluthrin

$$$$