Mrv1718010261720132D          

 47 49  0  0  0  0            999 V2000
    1.0164   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.3480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0057   -4.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -3.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569   -2.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -2.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932   -3.5353    0.0000 H   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
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  3  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
  8 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01813

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=C(Br)Br)C1([H])C([H])(C(=O)OC([H])(C#N)C2=C([H])C(OC3=C([H])C([H])=C(O)C([H])=C3[H])=C([H])C([H])=C2[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H19Br2NO4/c1-22(2)17(11-19(23)24)20(22)21(27)29-18(12-25)13-4-3-5-16(10-13)28-15-8-6-14(26)7-9-15/h3-11,17-18,20,26H,1-2H3

> <INCHI_KEY>
RLMJIYYRLVNAOJ-UHFFFAOYSA-N

> <FORMULA>
C22H19Br2NO4

> <MOLECULAR_WEIGHT>
521.205

> <EXACT_MASS>
518.968084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
44.23490456411311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano[3-(4-hydroxyphenoxy)phenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.440527956

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.692715240617293

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.649390358086634

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6824076584599665

> <JCHEM_POLAR_SURFACE_AREA>
79.55000000000001

> <JCHEM_REFRACTIVITY>
126.27030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyano[3-(4-hydroxyphenoxy)phenyl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01813

> <NAME>
4'-OH-deltamethrin

$$$$