12675
  -OEChem-10051722313D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.5039   -1.8801    0.9557 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -1.8692   -0.9672 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4194    1.6962 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -1.1974    1.1124 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4324   -1.6864 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -1.1947   -1.1174 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    1.5960   -0.8099 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    1.2638    0.3447 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511   -0.0448   -1.3242 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272    1.5896    0.8383 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.0494    1.3167 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    1.2654   -0.3723 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -1.0514   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564   -0.2819    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526   -0.2805   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    0.6463   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    0.6364    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11625

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17

> <INCHI_KEY>
NJCBUSHGCBERSK-UHFFFAOYSA-N

> <FORMULA>
C5F12

> <MOLECULAR_WEIGHT>
288.036

> <EXACT_MASS>
287.980837956

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.379949651188932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecafluoropentane

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.183645560333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.873199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluoropentane

> <JCHEM_VEBER_RULE>
1

$$$$