Mrv1909 05201914452D          

 29 31  0  0  1  0            999 V2000
    1.8414   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -6.7914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704  -10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559  -11.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414  -10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  3 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15056

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1

> <INCHI_KEY>
OMFRMAHOUUJSGP-IRHGGOMRSA-N

> <FORMULA>
C23H22ClF3O2

> <MOLECULAR_WEIGHT>
422.87

> <EXACT_MASS>
422.1260421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.650146183799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-methyl-[1,1'-biphenyl]-3-yl}methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
6.589955610333334

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.096552843549804

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
109.14160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15056

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bifenthrin

> <SYNONYMS>
CAPTURE

$$$$