10477896
  -OEChem-05192312443D

 44 43  0     0  0  0  0  0  0999 V2000
    0.9881   -2.9223   -0.3650 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.8442    1.4993 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -1.5695   -1.6056 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -2.5908    0.2174 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4595   -0.2348    1.6121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    0.8318   -0.1848 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -0.1047   -1.5385 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.1941    0.2297 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    1.2276    1.6471 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    2.2276   -0.1833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9110    0.2800    0.3213 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951    2.4532    0.3124 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454    1.3113   -1.4814 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -1.7269    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.6435   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -1.5227   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -0.9377    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    0.1357   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.2462    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281   -0.1708    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -0.1002   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750    0.9664   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    1.1496    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184    0.6493    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7582    1.7995   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.3010   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994    1.4752    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -0.5637   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.3256    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -1.9051   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -1.0324    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.2469   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    1.0989    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -1.1060   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -0.3228    1.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.1363   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    1.8941    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723    0.4566    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -0.2663   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6955    2.0093   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4512    2.7104    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8536    2.3116   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478    0.5876   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    1.2898    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 23  1  0  0  0  0
 11 26  1  0  0  0  0
 12 26  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17823

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$