9639
  -OEChem-03032013263D

 20 19  0     0  0  0  0  0  0999 V2000
    1.2060    0.5142   -2.0387 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    1.7421   -0.9670 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -1.7439   -0.9639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.5181   -2.0377 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    0.9525    1.4287 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    1.8489    0.0434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -1.8489    0.0469 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965   -0.9499    1.4306 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -0.1974    1.5410 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.5646    0.7145 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -0.6291   -0.5981 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.6281   -0.5992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338    0.2004    1.5410 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    1.5660    0.7113 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    0.5843   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -0.5860   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    0.7257    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -0.7253    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -0.4188    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.4197    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZJIJAJXFLBMLCK-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)F

> <INCHI_IDENTIFIER>
InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20

> <INCHI_KEY>
ZJIJAJXFLBMLCK-UHFFFAOYSA-N

> <FORMULA>
C6F14

> <MOLECULAR_WEIGHT>
338.044

> <EXACT_MASS>
337.977644282

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.443176598003777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetradecafluorohexane

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.884288274666666

> <ALOGPS_LOGS>
-3.95

> <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>
31.541199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimyristoylphosphatidylcholine

> <JCHEM_VEBER_RULE>
1

$$$$