40585
  -OEChem-10061700263D

 47 49  0     1  0  0  0  0  0999 V2000
    6.1352   -0.6721    1.8299 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.9278    0.2451   -1.1971 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -0.5408   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -1.0257   -0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -0.5816   -0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -3.2095   -2.4349 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    2.1458    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    1.8853   -0.0201 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2457    1.2255   -0.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3518    1.5775    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    3.4542   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    1.0581    0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -0.2397   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235    0.3324    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.9376   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9215   -2.1249    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824   -2.6472   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.2548   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -3.1707    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -1.4305    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -3.3462    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -2.4762    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    0.7751   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    1.3274    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    1.5429   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    2.6938    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.9095   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    3.4849   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    2.6965   -0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    1.5824   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.5311    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    2.2264    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.5685    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4129    4.1887    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    3.3403   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003    3.8723   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    1.0674    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550   -2.3059    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -0.4628   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -3.8571    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -4.1606    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -2.6178    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    0.7378    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389    1.0962   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    3.1427    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421    3.5254   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    4.5489   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13600

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OWZREIFADZCYQD-NSHGMRRFSA-N/SDF?record_type=3d

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-0.00022633808321898628

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.645144018824638

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6919575747676974

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$