9873
  -OEChem-10051720483D

 26 25  0     0  0  0  0  0  0999 V2000
   -3.2449   -2.5059   -0.4285 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    1.2825   -1.4455 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.4594   -0.1157 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    0.8203    1.9598 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.7186    1.0297 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    0.9364   -1.8448 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -0.8756   -1.1610 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.5627    0.7834 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -0.7586    2.0104 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.4358    0.6146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -0.3068    1.4579 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.9085   -1.4957 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -2.1800   -0.0959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120   -0.1118   -1.1649 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -0.6101    0.9322 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -0.0724    0.7799 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.2801   -0.5622 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -0.3651   -1.3709 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.1875   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.7652    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.3432   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.5982    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    0.1901    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.9044   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -0.6507   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -0.0083   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05791

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br

> <INCHI_IDENTIFIER>
InChI=1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26

> <INCHI_KEY>
WTWWXOGTJWMJHI-UHFFFAOYSA-N

> <FORMULA>
C8BrF17

> <MOLECULAR_WEIGHT>
498.962

> <EXACT_MASS>
497.891192132

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.176445346193358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
6.642633132333334

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.52050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$