Mrv2304 05192316442D          

 27 26  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    2.9684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    3.3809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322    2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    3.7934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7467    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217    4.2059    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6362    4.6184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17823

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H17F13/c1-2-3-4-5-6-7-8-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-8H2,1H3

> <INCHI_KEY>
WRYIIOKOQSICTB-UHFFFAOYSA-N

> <FORMULA>
C14H17F13

> <MOLECULAR_WEIGHT>
432.269

> <EXACT_MASS>
432.112266666

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.757819666322547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane

> <JCHEM_LOGP>
7.947875625666666

> <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>
67.74810000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorotetradecane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17823

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Perfluorohexyloctane

> <SYNONYMS>
1-(perfluorohexyl)octane; F6H8; NOV03; Tetradecane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-

> <PRODUCTS>
Miebo

$$$$