Mrv1652307282022252D          

 31 33  0  0  1  0            999 V2000
    5.3313   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -2.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -1.6500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.4084    0.0000 H   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
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  6  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  2  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  6  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  3  0  0  0  0
 26 21  2  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 18 28  1  6  0  0  0
 28 21  1  0  0  0  0
 17 29  1  1  0  0  0
 18 30  1  6  0  0  0
 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D1035

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@](OC(=O)[C@]1([H])[C@]([H])(C=C(Br)Br)C1(C)C)(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1

> <INCHI_KEY>
OWZREIFADZCYQD-NSHGMRRFSA-N

> <FORMULA>
C22H19Br2NO3

> <MOLECULAR_WEIGHT>
505.199

> <EXACT_MASS>
502.973168773

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.76475822576626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
5.744093277666667

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.619196455306321

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6919575747677285

> <JCHEM_POLAR_SURFACE_AREA>
59.32000000000001

> <JCHEM_REFRACTIVITY>
124.28940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stricker

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1035

> <NAME>
Deltamethrin

> <CAS>
52918-63-5

> <SYNONYMS>
(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate; Butox; Cislin; Crackdown; Decamethrin; Decamethrine; Decis; Decis 0.5ULV; Decis 1.5ULV; Decis 2.5ULV; Dekametrin; DeltaGard; Deltagran; Deltamethrine; Esbecythrin; Glossinex 200; K-Obiol; K-Othrin; K-Othrine; New Musigie; Phagase 1; Suspend; Zorcis

> <TYPES>
Organic Compound; Pesticide; Nitrile; Organobromide; Ether; Pyrethroid; Ester; Insecticide; Bromide Compound; Metabolite; Household Toxin; Synthetic Compound

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