9638
  -OEChem-10051722533D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.6200   -0.6913   -1.6391 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -1.8093    0.0869 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -0.6808    1.6350 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -1.8105   -0.0839 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.6829   -0.3179 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    0.5819    1.4408 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.3861   -0.4296 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    1.6782    0.3042 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.3837    0.4621 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    0.5808   -1.4419 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -0.6596   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -0.6581    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.5087    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820    0.5072   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12821

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14

> <INCHI_KEY>
KAVGMUDTWQVPDF-UHFFFAOYSA-N

> <FORMULA>
C4F10

> <MOLECULAR_WEIGHT>
238.028

> <EXACT_MASS>
237.98403163

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.220936665331392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decafluorobutane

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.483002846

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
22.205199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorobutane

> <JCHEM_VEBER_RULE>
1

$$$$