Mrv1652306031607452D          

 40 39  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3125   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 12  1  0  0  0  0
 35 13  1  0  0  0  0
 36 13  1  0  0  0  0
 37 14  1  0  0  0  0
 38 14  1  0  0  0  0
 39 14  1  0  0  0  0
 40  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011645

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H4F25I/c15-3(16,1-2-40)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1-2H2

> <INCHI_KEY>
DBXLDZXWSFMBRB-UHFFFAOYSA-N

> <FORMULA>
C14H4F25I

> <MOLECULAR_WEIGHT>
774.051

> <EXACT_MASS>
773.89585

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70860989091574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-14-iodotetradecane

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
10.38425699

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
80.79440000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-14-iodotetradecane

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-Pentacosafluoro-14-iodotetradecane

> <CAS>
30046-31-2

> <TYPES>
PFAS

$$$$