Mrv0541 02231218132D          

 26 25  0  0  0  0            999 V2000
    6.9534    2.1582    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.9207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.5082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.5082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.9207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -0.0957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.3332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.0957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -1.3332    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.3168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.3168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    0.7293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.1582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 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

> <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

> <DRUGBANK_ID>
DB05791

> <SECONDARY_ACCESSION_NUMBERS>
DB06476

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Perflubron

> <SYNONYMS>
Perflubron; Perfluorooctyl-bromide

$$$$