15710945
  -OEChem-10051722473D

 30 30  0     0  0  0  0  0  0999 V2000
    0.0324    0.0012   -1.7787 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    1.3441    1.4402 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    2.3661   -0.4270 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.3436    1.4396 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -2.3645   -0.4281 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.3504    0.2523 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    1.3279   -1.6115 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.3511    0.2521 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.3281   -1.6117 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -0.0008   -0.1428 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -0.0005    1.5993 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    1.2239   -1.9915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    2.3872   -0.2064 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    1.2620   -0.3304 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    1.1601    2.0219 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    0.0494    1.8824 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.0176    2.0805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -2.3846   -0.0410 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -1.3634   -1.9043 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4902   -1.3257   -0.2479 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.0009   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.0015   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    1.2573    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -1.2564    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.2522   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629   -1.2523   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.0004    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    1.2302   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    0.0516    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -1.2771   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 28  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 29  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12477

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C(C(F)(F)F)(C(F)(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10F20/c11-2(1(8(22,23)24,9(25,26)27)10(28,29)30)3(12,13)5(16,17)7(20,21)6(18,19)4(2,14)15

> <INCHI_KEY>
VLTXBOGHSBHSAC-UHFFFAOYSA-N

> <FORMULA>
C10F20

> <MOLECULAR_WEIGHT>
500.078

> <EXACT_MASS>
499.96806326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.56512076696511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclohexane

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
6.403324420333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.439800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$